0s autopkgtest [01:06:14]: starting date and time: 2024-03-27 01:06:14+0000 0s autopkgtest [01:06:14]: git checkout: 4a1cd702 l/adt_testbed: don't blame the testbed for unsolvable build deps 0s autopkgtest [01:06:14]: host juju-7f2275-prod-proposed-migration-environment-3; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.4x3fn0oo/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=python3-defaults/3.12.2-0ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-3@bos01-s390x-16.secgroup --name adt-noble-s390x-pycifrw-20240327-010614-juju-7f2275-prod-proposed-migration-environment-3-0817833a-4e17-4f39-a798-767137d9011e --image adt/ubuntu-noble-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-3 --net-id=net_prod-proposed-migration -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://us.ports.ubuntu.com/ubuntu-ports/ 93s autopkgtest [01:07:47]: testbed dpkg architecture: s390x 93s autopkgtest [01:07:47]: testbed apt version: 2.7.12 93s autopkgtest [01:07:47]: @@@@@@@@@@@@@@@@@@@@ test bed setup 93s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 94s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [497 kB] 94s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3985 kB] 94s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [55.4 kB] 94s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [8504 B] 94s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x Packages [694 kB] 94s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x c-n-f Metadata [3032 B] 94s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x Packages [1372 B] 94s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x c-n-f Metadata [116 B] 94s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x Packages [4152 kB] 94s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x c-n-f Metadata [7292 B] 94s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x Packages [48.3 kB] 94s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x c-n-f Metadata [116 B] 97s Fetched 9569 kB in 3s (3647 kB/s) 97s Reading package lists... 99s Reading package lists... 100s Building dependency tree... 100s Reading state information... 100s Calculating upgrade... 100s The following packages will be upgraded: 100s psmisc 100s 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 100s Need to get 178 kB of archives. 100s After this operation, 28.7 kB disk space will be freed. 100s Get:1 http://ftpmaster.internal/ubuntu noble/main s390x psmisc s390x 23.7-1 [178 kB] 101s Fetched 178 kB in 0s (511 kB/s) 101s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51777 files and directories currently installed.) 101s Preparing to unpack .../psmisc_23.7-1_s390x.deb ... 101s Unpacking psmisc (23.7-1) over (23.6-2) ... 101s Setting up psmisc (23.7-1) ... 101s Processing triggers for man-db (2.12.0-3) ... 102s Reading package lists... 102s Building dependency tree... 102s Reading state information... 103s 0 upgraded, 0 newly installed, 0 to remove and 238 not upgraded. 103s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 103s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 103s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 103s Hit:4 http://ftpmaster.internal/ubuntu noble-proposed InRelease 105s Reading package lists... 105s Reading package lists... 106s Building dependency tree... 106s Reading state information... 106s Calculating upgrade... 106s The following packages were automatically installed and are no longer required: 106s libaio1 libnetplan0 106s Use 'sudo apt autoremove' to remove them. 107s The following packages will be REMOVED: 107s libapt-pkg6.0 libarchive13 libatm1 libcurl3-gnutls libcurl4 libdb5.3 libelf1 107s libext2fs2 libgdbm-compat4 libgdbm6 libglib2.0-0 libgnutls30 libgpgme11 107s libhogweed6 libmagic1 libnettle8 libnpth0 libnvme1 libparted2 libperl5.38 107s libpng16-16 libpsl5 libreadline8 libreiserfscore0 libssl3 libtirpc3 liburcu8 107s libuv1 107s The following NEW packages will be installed: 107s bpfcc-tools bpftrace fontconfig-config fonts-dejavu-core fonts-dejavu-mono 107s hwdata ieee-data libaio1t64 libapt-pkg6.0t64 libarchive13t64 libatm1t64 107s libbpfcc libc-dev-bin libc-devtools libc6-dev libclang-cpp18 libclang1-18 107s libcrypt-dev libcurl3t64-gnutls libcurl4t64 libdb5.3t64 libdeflate0 107s libdw1t64 libelf1t64 libext2fs2t64 libfontconfig1 libfreetype6 libgd3 107s libgdbm-compat4t64 libgdbm6t64 libglib2.0-0t64 libgnutls30t64 libgpgme11t64 107s libhogweed6t64 libjbig0 libjpeg-turbo8 libjpeg8 libllvm18 libmagic1t64 107s libnetplan1 libnettle8t64 libnpth0t64 libnvme1t64 libparted2t64 107s libperl5.38t64 libpng16-16t64 libpsl5t64 libreadline8t64 libreiserfscore0t64 107s libsharpyuv0 libssl3t64 libtiff6 libtirpc3t64 liburcu8t64 libuv1t64 libwebp7 107s libxpm4 linux-headers-6.8.0-20 linux-headers-6.8.0-20-generic 107s linux-image-6.8.0-20-generic linux-libc-dev linux-modules-6.8.0-20-generic 107s linux-modules-extra-6.8.0-20-generic linux-tools-6.8.0-20 107s linux-tools-6.8.0-20-generic linux-tools-common manpages manpages-dev 107s python3-bpfcc python3-netaddr rpcsvc-proto ubuntu-kernel-accessories 107s xdg-user-dirs 107s The following packages have been kept back: 107s s390-tools 107s The following packages will be upgraded: 107s apparmor apt apt-utils base-files bash bind9-dnsutils bind9-host bind9-libs 107s binutils binutils-common binutils-s390x-linux-gnu bolt bsdextrautils 107s bsdutils btrfs-progs coreutils cryptsetup-bin curl dbus dbus-bin dbus-daemon 107s dbus-session-bus-common dbus-system-bus-common dbus-user-session dhcpcd-base 107s dirmngr dmsetup dpkg dpkg-dev e2fsprogs eject fdisk file ftp fwupd gawk 107s gcc-14-base gir1.2-girepository-2.0 gir1.2-glib-2.0 gnupg gnupg-utils gpg 107s gpg-agent gpg-wks-client gpgconf gpgsm gpgv groff-base ibverbs-providers 107s inetutils-telnet info initramfs-tools initramfs-tools-bin 107s initramfs-tools-core install-info iproute2 jq keyboxd kmod kpartx 107s libapparmor1 libaudit-common libaudit1 libbinutils libblkid1 107s libblockdev-crypto3 libblockdev-fs3 libblockdev-loop3 libblockdev-mdraid3 107s libblockdev-nvme3 libblockdev-part3 libblockdev-swap3 libblockdev-utils3 107s libblockdev3 libbpf1 libbrotli1 libcap-ng0 libcom-err2 libcryptsetup12 107s libctf-nobfd0 libctf0 libdbus-1-3 libdebconfclient0 libdevmapper1.02.1 107s libdpkg-perl libevent-core-2.1-7 libexpat1 libfdisk1 libfido2-1 libftdi1-2 107s libfwupd2 libgcc-s1 libgirepository-1.0-1 libglib2.0-data libgssapi-krb5-2 107s libgudev-1.0-0 libgusb2 libibverbs1 libjcat1 libjq1 libjson-glib-1.0-0 107s libjson-glib-1.0-common libk5crypto3 libkmod2 libkrb5-3 libkrb5support0 107s libldap-common libldap2 liblocale-gettext-perl liblzma5 libmagic-mgc 107s libmbim-glib4 libmbim-proxy libmm-glib0 libmount1 libnghttp2-14 libnsl2 107s libnss-systemd libpam-modules libpam-modules-bin libpam-runtime 107s libpam-systemd libpam0g libpcsclite1 libplymouth5 libpolkit-agent-1-0 107s libpolkit-gobject-1-0 libproc2-0 libprotobuf-c1 libpython3-stdlib 107s libpython3.12-minimal libpython3.12-stdlib libqmi-glib5 libqmi-proxy 107s libqrtr-glib0 librtmp1 libsasl2-2 libsasl2-modules libsasl2-modules-db 107s libseccomp2 libselinux1 libsemanage-common libsemanage2 libsframe1 libslang2 107s libsmartcols1 libsqlite3-0 libss2 libssh-4 libstdc++6 libsystemd-shared 107s libsystemd0 libtext-charwidth-perl libtext-iconv-perl libtirpc-common 107s libudev1 libudisks2-0 libusb-1.0-0 libuuid1 libvolume-key1 libxml2 libxmlb2 107s libxmuu1 linux-generic linux-headers-generic linux-headers-virtual 107s linux-image-generic linux-image-virtual linux-virtual logsave lshw lsof 107s man-db motd-news-config mount mtr-tiny multipath-tools netplan-generator 107s netplan.io openssh-client openssh-server openssh-sftp-server openssl parted 107s perl perl-base perl-modules-5.38 pinentry-curses plymouth 107s plymouth-theme-ubuntu-text procps python-apt-common python3 python3-apt 107s python3-cryptography python3-dbus python3-distutils python3-gdbm python3-gi 107s python3-lib2to3 python3-minimal python3-netplan python3-pkg-resources 107s python3-pyrsistent python3-setuptools python3-yaml python3.12 107s python3.12-minimal readline-common rsync rsyslog s390-tools-data 107s shared-mime-info sudo systemd systemd-dev systemd-resolved systemd-sysv 107s systemd-timesyncd tcpdump telnet tnftp ubuntu-pro-client 107s ubuntu-pro-client-l10n udev udisks2 usb.ids util-linux util-linux-extra 107s uuid-runtime vim-common vim-tiny wget wpasupplicant xxd xz-utils zlib1g 107s 237 upgraded, 73 newly installed, 28 to remove and 1 not upgraded. 107s Need to get 224 MB of archives. 107s After this operation, 523 MB of additional disk space will be used. 107s Get:1 http://ftpmaster.internal/ubuntu noble-proposed/main s390x motd-news-config all 13ubuntu8 [5098 B] 107s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main s390x base-files s390x 13ubuntu8 [74.2 kB] 107s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main s390x bash s390x 5.2.21-2ubuntu3 [845 kB] 107s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main s390x bsdutils s390x 1:2.39.3-9ubuntu2 [96.1 kB] 107s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main s390x openssl s390x 3.0.13-0ubuntu2 [1010 kB] 107s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x parted s390x 3.6-3.1build2 [44.6 kB] 107s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblkid1 s390x 2.39.3-9ubuntu2 [128 kB] 107s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libselinux1 s390x 3.5-2ubuntu1 [84.7 kB] 107s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/main s390x systemd-dev all 255.4-1ubuntu5 [103 kB] 107s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/main s390x systemd-timesyncd s390x 255.4-1ubuntu5 [35.3 kB] 107s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dbus-session-bus-common all 1.14.10-4ubuntu2 [80.3 kB] 107s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libaudit-common all 1:3.1.2-2.1 [5674 B] 107s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libcap-ng0 s390x 0.8.4-2build1 [15.7 kB] 107s Get:14 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libaudit1 s390x 1:3.1.2-2.1 [48.9 kB] 107s Get:15 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpam0g s390x 1.5.3-5ubuntu3 [69.8 kB] 107s Get:16 http://ftpmaster.internal/ubuntu noble-proposed/main s390x liblzma5 s390x 5.6.0-0.2 [137 kB] 107s Get:17 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3.12 s390x 3.12.2-4build3 [645 kB] 107s Get:18 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3.12-minimal s390x 3.12.2-4build3 [2419 kB] 108s Get:19 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpython3.12-minimal s390x 3.12.2-4build3 [829 kB] 108s Get:20 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsasl2-modules-db s390x 2.1.28+dfsg1-5ubuntu1 [21.1 kB] 108s Get:21 http://ftpmaster.internal/ubuntu noble-proposed/main s390x perl-base s390x 5.38.2-3.2 [1961 kB] 108s Get:22 http://ftpmaster.internal/ubuntu noble-proposed/main s390x perl-modules-5.38 all 5.38.2-3.2 [3110 kB] 108s Get:23 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-gdbm s390x 3.12.2-3ubuntu1.1 [19.0 kB] 108s Get:24 http://ftpmaster.internal/ubuntu noble-proposed/main s390x man-db s390x 2.12.0-3build4 [1246 kB] 108s Get:25 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgdbm6t64 s390x 1.23-5.1 [36.4 kB] 108s Get:26 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgdbm-compat4t64 s390x 1.23-5.1 [6880 B] 108s Get:27 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libperl5.38t64 s390x 5.38.2-3.2 [5007 kB] 108s Get:28 http://ftpmaster.internal/ubuntu noble-proposed/main s390x perl s390x 5.38.2-3.2 [231 kB] 108s Get:29 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libdb5.3t64 s390x 5.3.28+dfsg2-6 [763 kB] 108s Get:30 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpython3.12-stdlib s390x 3.12.2-4build3 [2046 kB] 108s Get:31 http://ftpmaster.internal/ubuntu noble-proposed/main s390x librtmp1 s390x 2.4+20151223.gitfa8646d.1-2build6 [58.4 kB] 108s Get:32 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libldap2 s390x 2.6.7+dfsg-1~exp1ubuntu6 [202 kB] 108s Get:33 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libudisks2-0 s390x 2.10.1-6 [179 kB] 108s Get:34 http://ftpmaster.internal/ubuntu noble-proposed/main s390x udisks2 s390x 2.10.1-6 [298 kB] 108s Get:35 http://ftpmaster.internal/ubuntu noble-proposed/main s390x shared-mime-info s390x 2.4-1build1 [474 kB] 108s Get:36 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gir1.2-girepository-2.0 s390x 1.79.1-1ubuntu6 [24.5 kB] 108s Get:37 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gir1.2-glib-2.0 s390x 2.79.3-3ubuntu5 [180 kB] 108s Get:38 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgirepository-1.0-1 s390x 1.79.1-1ubuntu6 [84.0 kB] 108s Get:39 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-gi s390x 3.47.0-3build1 [236 kB] 108s Get:40 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-dbus s390x 1.3.2-5build2 [100 kB] 108s Get:41 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgpgme11t64 s390x 1.18.0-4.1ubuntu3 [150 kB] 108s Get:42 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libvolume-key1 s390x 0.3.12-7build1 [40.8 kB] 108s Get:43 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libnetplan1 s390x 1.0-1 [123 kB] 108s Get:44 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-netplan s390x 1.0-1 [23.0 kB] 108s Get:45 http://ftpmaster.internal/ubuntu noble-proposed/main s390x netplan-generator s390x 1.0-1 [59.1 kB] 108s Get:46 http://ftpmaster.internal/ubuntu noble-proposed/main s390x initramfs-tools-bin s390x 0.142ubuntu23 [20.5 kB] 108s Get:47 http://ftpmaster.internal/ubuntu noble-proposed/main s390x initramfs-tools-core all 0.142ubuntu23 [50.1 kB] 108s Get:48 http://ftpmaster.internal/ubuntu noble-proposed/main s390x initramfs-tools all 0.142ubuntu23 [9058 B] 108s Get:49 http://ftpmaster.internal/ubuntu noble-proposed/main s390x netplan.io s390x 1.0-1 [65.4 kB] 108s Get:50 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libxmlb2 s390x 0.3.15-1build1 [70.6 kB] 108s Get:51 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libqrtr-glib0 s390x 1.2.2-1ubuntu3 [17.5 kB] 108s Get:52 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libqmi-glib5 s390x 1.35.2-0ubuntu1 [918 kB] 108s Get:53 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libqmi-proxy s390x 1.35.2-0ubuntu1 [6122 B] 109s Get:54 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpolkit-agent-1-0 s390x 124-1ubuntu1 [17.8 kB] 109s Get:55 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpolkit-gobject-1-0 s390x 124-1ubuntu1 [48.3 kB] 109s Get:56 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libmm-glib0 s390x 1.23.4-0ubuntu1 [251 kB] 109s Get:57 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libmbim-glib4 s390x 1.31.2-0ubuntu2 [238 kB] 109s Get:58 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libmbim-proxy s390x 1.31.2-0ubuntu2 [6154 B] 109s Get:59 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libjson-glib-1.0-common all 1.8.0-2build1 [4210 B] 109s Get:60 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libjson-glib-1.0-0 s390x 1.8.0-2build1 [68.4 kB] 109s Get:61 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgusb2 s390x 0.4.8-1build1 [39.0 kB] 109s Get:62 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgudev-1.0-0 s390x 1:238-3ubuntu2 [15.7 kB] 109s Get:63 http://ftpmaster.internal/ubuntu noble-proposed/main s390x wget s390x 1.21.4-1ubuntu2 [351 kB] 109s Get:64 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libarchive13t64 s390x 3.7.2-1.1ubuntu2 [419 kB] 109s Get:65 http://ftpmaster.internal/ubuntu noble-proposed/main s390x fwupd s390x 1.9.15-2 [4435 kB] 109s Get:66 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpsl5t64 s390x 0.21.2-1.1 [57.6 kB] 109s Get:67 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libcurl3t64-gnutls s390x 8.5.0-2ubuntu8 [356 kB] 109s Get:68 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libfwupd2 s390x 1.9.15-2 [136 kB] 109s Get:69 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-crypto3 s390x 3.1.0-1build1 [21.6 kB] 109s Get:70 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev3 s390x 3.1.0-1build1 [52.3 kB] 109s Get:71 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-utils3 s390x 3.1.0-1build1 [19.2 kB] 109s Get:72 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-swap3 s390x 3.1.0-1build1 [7778 B] 109s Get:73 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-part3 s390x 3.1.0-1build1 [15.4 kB] 109s Get:74 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libnvme1t64 s390x 1.8-3 [78.7 kB] 109s Get:75 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-nvme3 s390x 3.1.0-1build1 [18.3 kB] 109s Get:76 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-mdraid3 s390x 3.1.0-1build1 [13.2 kB] 109s Get:77 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-loop3 s390x 3.1.0-1build1 [7138 B] 109s Get:78 http://ftpmaster.internal/ubuntu noble-proposed/main s390x logsave s390x 1.47.0-2.4~exp1ubuntu2 [22.5 kB] 109s Get:79 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libext2fs2t64 s390x 1.47.0-2.4~exp1ubuntu2 [235 kB] 109s Get:80 http://ftpmaster.internal/ubuntu noble-proposed/main s390x e2fsprogs s390x 1.47.0-2.4~exp1ubuntu2 [615 kB] 109s Get:81 http://ftpmaster.internal/ubuntu noble/main s390x libreiserfscore0t64 s390x 1:3.6.27-7.1 [85.5 kB] 109s Get:82 http://ftpmaster.internal/ubuntu noble-proposed/main s390x btrfs-progs s390x 6.6.3-1.1build1 [959 kB] 109s Get:83 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libblockdev-fs3 s390x 3.1.0-1build1 [36.5 kB] 109s Get:84 http://ftpmaster.internal/ubuntu noble-proposed/main s390x bolt s390x 0.9.6-2build1 [142 kB] 109s Get:85 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libglib2.0-0t64 s390x 2.79.3-3ubuntu5 [1566 kB] 109s Get:86 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libjcat1 s390x 0.2.0-2build2 [34.4 kB] 109s Get:87 http://ftpmaster.internal/ubuntu noble-proposed/main s390x ubuntu-pro-client-l10n s390x 31.2.2 [19.4 kB] 109s Get:88 http://ftpmaster.internal/ubuntu noble-proposed/main s390x ubuntu-pro-client s390x 31.2.2 [214 kB] 109s Get:89 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gnupg-utils s390x 2.4.4-2ubuntu15 [116 kB] 109s Get:90 http://ftpmaster.internal/ubuntu noble-proposed/main s390x keyboxd s390x 2.4.4-2ubuntu15 [83.1 kB] 109s Get:91 http://ftpmaster.internal/ubuntu noble/main s390x libnpth0t64 s390x 1.6-3.1 [8148 B] 109s Get:92 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gpgv s390x 2.4.4-2ubuntu15 [165 kB] 109s Get:93 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gpg-wks-client s390x 2.4.4-2ubuntu15 [76.8 kB] 109s Get:94 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gpg-agent s390x 2.4.4-2ubuntu15 [240 kB] 109s Get:95 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gpg s390x 2.4.4-2ubuntu15 [589 kB] 109s Get:96 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dirmngr s390x 2.4.4-2ubuntu15 [340 kB] 109s Get:97 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gnupg all 2.4.4-2ubuntu15 [359 kB] 109s Get:98 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-apt s390x 2.7.7 [171 kB] 109s Get:99 http://ftpmaster.internal/ubuntu noble-proposed/main s390x apt-utils s390x 2.7.14 [214 kB] 109s Get:100 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libapt-pkg6.0t64 s390x 2.7.14 [1014 kB] 109s Get:101 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libnettle8t64 s390x 3.9.1-2.2 [210 kB] 109s Get:102 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libhogweed6t64 s390x 3.9.1-2.2 [204 kB] 110s Get:103 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgnutls30t64 s390x 3.8.3-1.1ubuntu2 [1044 kB] 110s Get:104 http://ftpmaster.internal/ubuntu noble-proposed/main s390x apt s390x 2.7.14 [1390 kB] 110s Get:105 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gpgconf s390x 2.4.4-2ubuntu15 [111 kB] 110s Get:106 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gpgsm s390x 2.4.4-2ubuntu15 [244 kB] 110s Get:107 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libreadline8t64 s390x 8.2-4 [170 kB] 110s Get:108 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gawk s390x 1:5.2.1-2build2 [496 kB] 110s Get:109 http://ftpmaster.internal/ubuntu noble-proposed/main s390x fdisk s390x 2.39.3-9ubuntu2 [124 kB] 110s Get:110 http://ftpmaster.internal/ubuntu noble-proposed/main s390x wpasupplicant s390x 2:2.10-21build2 [1503 kB] 110s Get:111 http://ftpmaster.internal/ubuntu noble-proposed/main s390x tnftp s390x 20230507-2build1 [107 kB] 110s Get:112 http://ftpmaster.internal/ubuntu noble-proposed/main s390x tcpdump s390x 4.99.4-3ubuntu2 [490 kB] 110s Get:113 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsystemd-shared s390x 255.4-1ubuntu5 [2131 kB] 110s Get:114 http://ftpmaster.internal/ubuntu noble-proposed/main s390x systemd-resolved s390x 255.4-1ubuntu5 [304 kB] 110s Get:115 http://ftpmaster.internal/ubuntu noble-proposed/main s390x sudo s390x 1.9.15p5-3ubuntu3 [968 kB] 110s Get:116 http://ftpmaster.internal/ubuntu noble-proposed/main s390x rsync s390x 3.2.7-1build1 [446 kB] 110s Get:117 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-cryptography s390x 41.0.7-4build2 [918 kB] 110s Get:118 http://ftpmaster.internal/ubuntu noble-proposed/main s390x openssh-sftp-server s390x 1:9.6p1-3ubuntu11 [39.0 kB] 110s Get:119 http://ftpmaster.internal/ubuntu noble-proposed/main s390x openssh-client s390x 1:9.6p1-3ubuntu11 [935 kB] 110s Get:120 http://ftpmaster.internal/ubuntu noble-proposed/main s390x openssh-server s390x 1:9.6p1-3ubuntu11 [529 kB] 110s Get:121 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libssh-4 s390x 0.10.6-2build1 [189 kB] 110s Get:122 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsasl2-modules s390x 2.1.28+dfsg1-5ubuntu1 [76.6 kB] 110s Get:123 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsasl2-2 s390x 2.1.28+dfsg1-5ubuntu1 [57.8 kB] 110s Get:124 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libk5crypto3 s390x 1.20.1-6ubuntu1 [90.3 kB] 110s Get:125 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgssapi-krb5-2 s390x 1.20.1-6ubuntu1 [149 kB] 110s Get:126 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libkrb5support0 s390x 1.20.1-6ubuntu1 [34.6 kB] 110s Get:127 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libkrb5-3 s390x 1.20.1-6ubuntu1 [360 kB] 110s Get:128 http://ftpmaster.internal/ubuntu noble-proposed/main s390x kmod s390x 31+20240202-2ubuntu4 [107 kB] 110s Get:129 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libkmod2 s390x 31+20240202-2ubuntu4 [56.3 kB] 110s Get:130 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libfido2-1 s390x 1.14.0-1build1 [81.0 kB] 110s Get:131 http://ftpmaster.internal/ubuntu noble-proposed/main s390x curl s390x 8.5.0-2ubuntu8 [227 kB] 110s Get:132 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libcurl4t64 s390x 8.5.0-2ubuntu8 [363 kB] 110s Get:133 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libssl3t64 s390x 3.0.13-0ubuntu2 [1675 kB] 110s Get:134 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libudev1 s390x 255.4-1ubuntu5 [178 kB] 110s Get:135 http://ftpmaster.internal/ubuntu noble-proposed/main s390x systemd s390x 255.4-1ubuntu5 [3533 kB] 111s Get:136 http://ftpmaster.internal/ubuntu noble-proposed/main s390x udev s390x 255.4-1ubuntu5 [1887 kB] 111s Get:137 http://ftpmaster.internal/ubuntu noble-proposed/main s390x systemd-sysv s390x 255.4-1ubuntu5 [11.9 kB] 111s Get:138 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libnss-systemd s390x 255.4-1ubuntu5 [166 kB] 111s Get:139 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpam-systemd s390x 255.4-1ubuntu5 [242 kB] 111s Get:140 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsystemd0 s390x 255.4-1ubuntu5 [443 kB] 111s Get:141 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpam-modules-bin s390x 1.5.3-5ubuntu3 [57.4 kB] 111s Get:142 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpam-modules s390x 1.5.3-5ubuntu3 [289 kB] 111s Get:143 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpam-runtime all 1.5.3-5ubuntu3 [40.8 kB] 111s Get:144 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dbus-user-session s390x 1.14.10-4ubuntu2 [9960 B] 111s Get:145 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libapparmor1 s390x 4.0.0-beta3-0ubuntu2 [50.8 kB] 111s Get:146 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libexpat1 s390x 2.6.1-2 [94.8 kB] 111s Get:147 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dbus-bin s390x 1.14.10-4ubuntu2 [41.4 kB] 111s Get:148 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dbus-system-bus-common all 1.14.10-4ubuntu2 [81.5 kB] 111s Get:149 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dbus s390x 1.14.10-4ubuntu2 [24.3 kB] 111s Get:150 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dbus-daemon s390x 1.14.10-4ubuntu2 [118 kB] 111s Get:151 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libdbus-1-3 s390x 1.14.10-4ubuntu2 [213 kB] 111s Get:152 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libmount1 s390x 2.39.3-9ubuntu2 [138 kB] 111s Get:153 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libseccomp2 s390x 2.5.5-1ubuntu2 [53.4 kB] 111s Get:154 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libuuid1 s390x 2.39.3-9ubuntu2 [35.6 kB] 111s Get:155 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libcryptsetup12 s390x 2:2.7.0-1ubuntu2 [264 kB] 111s Get:156 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libfdisk1 s390x 2.39.3-9ubuntu2 [151 kB] 111s Get:157 http://ftpmaster.internal/ubuntu noble-proposed/main s390x mount s390x 2.39.3-9ubuntu2 [119 kB] 111s Get:158 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libdevmapper1.02.1 s390x 2:1.02.185-3ubuntu2 [142 kB] 111s Get:159 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libparted2t64 s390x 3.6-3.1build2 [172 kB] 111s Get:160 http://ftpmaster.internal/ubuntu noble-proposed/main s390x zlib1g s390x 1:1.3.dfsg-3.1ubuntu1 [75.7 kB] 111s Get:161 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libbrotli1 s390x 1.1.0-2build1 [375 kB] 111s Get:162 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libcom-err2 s390x 1.47.0-2.4~exp1ubuntu2 [22.9 kB] 111s Get:163 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libnghttp2-14 s390x 1.59.0-1build1 [77.8 kB] 111s Get:164 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gcc-14-base s390x 14-20240315-1ubuntu1 [47.0 kB] 111s Get:165 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgcc-s1 s390x 14-20240315-1ubuntu1 [35.9 kB] 111s Get:166 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libstdc++6 s390x 14-20240315-1ubuntu1 [908 kB] 111s Get:167 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dpkg s390x 1.22.6ubuntu5 [1278 kB] 111s Get:168 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-minimal s390x 3.12.2-0ubuntu1 [27.1 kB] 111s Get:169 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3 s390x 3.12.2-0ubuntu1 [24.1 kB] 111s Get:170 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpython3-stdlib s390x 3.12.2-0ubuntu1 [9804 B] 111s Get:171 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsmartcols1 s390x 2.39.3-9ubuntu2 [67.9 kB] 111s Get:172 http://ftpmaster.internal/ubuntu noble-proposed/main s390x bsdextrautils s390x 2.39.3-9ubuntu2 [76.3 kB] 111s Get:173 http://ftpmaster.internal/ubuntu noble-proposed/main s390x groff-base s390x 1.23.0-3build1 [1049 kB] 111s Get:174 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsqlite3-0 s390x 3.45.1-1ubuntu1 [747 kB] 111s Get:175 http://ftpmaster.internal/ubuntu noble-proposed/main s390x pinentry-curses s390x 1.2.1-3ubuntu4 [37.6 kB] 111s Get:176 http://ftpmaster.internal/ubuntu noble-proposed/main s390x readline-common all 8.2-4 [56.4 kB] 111s Get:177 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpcsclite1 s390x 2.0.3-1 [21.8 kB] 111s Get:178 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libproc2-0 s390x 2:4.0.4-4ubuntu2 [60.1 kB] 111s Get:179 http://ftpmaster.internal/ubuntu noble-proposed/main s390x procps s390x 2:4.0.4-4ubuntu2 [724 kB] 111s Get:180 http://ftpmaster.internal/ubuntu noble-proposed/main s390x coreutils s390x 9.4-3ubuntu3 [1482 kB] 111s Get:181 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x util-linux-extra s390x 2.39.3-9ubuntu2 [121 kB] 111s Get:182 http://ftpmaster.internal/ubuntu noble-proposed/main s390x util-linux s390x 2.39.3-9ubuntu2 [1143 kB] 111s Get:183 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libxml2 s390x 2.9.14+dfsg-1.3ubuntu2 [818 kB] 111s Get:184 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libbpf1 s390x 1:1.3.0-2build1 [176 kB] 111s Get:185 http://ftpmaster.internal/ubuntu noble-proposed/main s390x iproute2 s390x 6.1.0-1ubuntu5 [1156 kB] 111s Get:186 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libelf1t64 s390x 0.190-1.1build2 [69.7 kB] 111s Get:187 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dhcpcd-base s390x 1:10.0.6-1ubuntu2 [217 kB] 111s Get:188 http://ftpmaster.internal/ubuntu noble-proposed/main s390x file s390x 1:5.45-3 [22.2 kB] 111s Get:189 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libmagic-mgc s390x 1:5.45-3 [305 kB] 111s Get:190 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libmagic1t64 s390x 1:5.45-3 [93.1 kB] 111s Get:191 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libplymouth5 s390x 24.004.60-1ubuntu6 [151 kB] 111s Get:192 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpng16-16t64 s390x 1.6.43-3 [200 kB] 111s Get:193 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libtirpc-common all 1.3.4+ds-1.1 [8018 B] 111s Get:194 http://ftpmaster.internal/ubuntu noble-proposed/main s390x lsof s390x 4.95.0-1build2 [248 kB] 112s Get:195 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libnsl2 s390x 1.3.0-3build2 [44.1 kB] 112s Get:196 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libtirpc3t64 s390x 1.3.4+ds-1.1 [85.8 kB] 112s Get:197 http://ftpmaster.internal/ubuntu noble-proposed/main s390x multipath-tools s390x 0.9.4-5ubuntu6 [318 kB] 112s Get:198 http://ftpmaster.internal/ubuntu noble/main s390x liburcu8t64 s390x 0.14.0-3.1 [67.3 kB] 112s Get:199 http://ftpmaster.internal/ubuntu noble-proposed/main s390x bind9-host s390x 1:9.18.24-0ubuntu3 [50.5 kB] 112s Get:200 http://ftpmaster.internal/ubuntu noble-proposed/main s390x bind9-dnsutils s390x 1:9.18.24-0ubuntu3 [162 kB] 112s Get:201 http://ftpmaster.internal/ubuntu noble-proposed/main s390x bind9-libs s390x 1:9.18.24-0ubuntu3 [1243 kB] 112s Get:202 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libuv1t64 s390x 1.48.0-1.1 [101 kB] 112s Get:203 http://ftpmaster.internal/ubuntu noble-proposed/main s390x liblocale-gettext-perl s390x 1.07-6ubuntu4 [15.8 kB] 112s Get:204 http://ftpmaster.internal/ubuntu noble-proposed/main s390x uuid-runtime s390x 2.39.3-9ubuntu2 [33.4 kB] 112s Get:205 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libdebconfclient0 s390x 0.271ubuntu2 [11.4 kB] 112s Get:206 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsemanage-common all 3.5-1build4 [10.1 kB] 112s Get:207 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsemanage2 s390x 3.5-1build4 [96.7 kB] 112s Get:208 http://ftpmaster.internal/ubuntu noble-proposed/main s390x install-info s390x 7.1-3build1 [64.5 kB] 112s Get:209 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libss2 s390x 1.47.0-2.4~exp1ubuntu2 [17.2 kB] 112s Get:210 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dmsetup s390x 2:1.02.185-3ubuntu2 [80.4 kB] 112s Get:211 http://ftpmaster.internal/ubuntu noble-proposed/main s390x eject s390x 2.39.3-9ubuntu2 [26.2 kB] 112s Get:212 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libglib2.0-data all 2.79.3-3ubuntu5 [46.6 kB] 112s Get:213 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libslang2 s390x 2.3.3-3build1 [501 kB] 112s Get:214 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libtext-charwidth-perl s390x 0.04-11build2 [9484 B] 112s Get:215 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libtext-iconv-perl s390x 1.7-8build2 [13.8 kB] 112s Get:216 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-yaml s390x 6.0.1-2build1 [121 kB] 112s Get:217 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python-apt-common all 2.7.7 [19.8 kB] 112s Get:218 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-setuptools all 68.1.2-2ubuntu1 [396 kB] 112s Get:219 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-pkg-resources all 68.1.2-2ubuntu1 [168 kB] 112s Get:220 http://ftpmaster.internal/ubuntu noble-proposed/main s390x rsyslog s390x 8.2312.0-3ubuntu7 [536 kB] 112s Get:221 http://ftpmaster.internal/ubuntu noble-proposed/main s390x vim-tiny s390x 2:9.1.0016-1ubuntu6 [879 kB] 112s Get:222 http://ftpmaster.internal/ubuntu noble-proposed/main s390x vim-common all 2:9.1.0016-1ubuntu6 [385 kB] 112s Get:223 http://ftpmaster.internal/ubuntu noble/main s390x xdg-user-dirs s390x 0.18-1 [18.5 kB] 112s Get:224 http://ftpmaster.internal/ubuntu noble-proposed/main s390x xxd s390x 2:9.1.0016-1ubuntu6 [63.5 kB] 112s Get:225 http://ftpmaster.internal/ubuntu noble-proposed/main s390x apparmor s390x 4.0.0-beta3-0ubuntu2 [710 kB] 112s Get:226 http://ftpmaster.internal/ubuntu noble-proposed/main s390x ftp all 20230507-2build1 [4724 B] 112s Get:227 http://ftpmaster.internal/ubuntu noble-proposed/main s390x inetutils-telnet s390x 2:2.5-3ubuntu3 [105 kB] 112s Get:228 http://ftpmaster.internal/ubuntu noble-proposed/main s390x info s390x 7.1-3build1 [152 kB] 112s Get:229 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libusb-1.0-0 s390x 2:1.0.27-1 [54.8 kB] 112s Get:230 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libxmuu1 s390x 2:1.1.3-3build1 [8860 B] 112s Get:231 http://ftpmaster.internal/ubuntu noble-proposed/main s390x lshw s390x 02.19.git.2021.06.19.996aaad9c7-2build2 [346 kB] 112s Get:232 http://ftpmaster.internal/ubuntu noble/main s390x manpages all 6.05.01-1 [1340 kB] 112s Get:233 http://ftpmaster.internal/ubuntu noble-proposed/main s390x mtr-tiny s390x 0.95-1.1build1 [57.0 kB] 112s Get:234 http://ftpmaster.internal/ubuntu noble-proposed/main s390x plymouth-theme-ubuntu-text s390x 24.004.60-1ubuntu6 [10.2 kB] 112s Get:235 http://ftpmaster.internal/ubuntu noble-proposed/main s390x plymouth s390x 24.004.60-1ubuntu6 [147 kB] 112s Get:236 http://ftpmaster.internal/ubuntu noble-proposed/main s390x telnet all 0.17+2.5-3ubuntu3 [3682 B] 112s Get:237 http://ftpmaster.internal/ubuntu noble-proposed/main s390x usb.ids all 2024.03.18-1 [223 kB] 112s Get:238 http://ftpmaster.internal/ubuntu noble-proposed/main s390x xz-utils s390x 5.6.0-0.2 [274 kB] 112s Get:239 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libctf-nobfd0 s390x 2.42-4ubuntu1 [100 kB] 113s Get:240 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libctf0 s390x 2.42-4ubuntu1 [98.4 kB] 113s Get:241 http://ftpmaster.internal/ubuntu noble-proposed/main s390x binutils-s390x-linux-gnu s390x 2.42-4ubuntu1 [2270 kB] 113s Get:242 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libbinutils s390x 2.42-4ubuntu1 [477 kB] 113s Get:243 http://ftpmaster.internal/ubuntu noble-proposed/main s390x binutils s390x 2.42-4ubuntu1 [3056 B] 113s Get:244 http://ftpmaster.internal/ubuntu noble-proposed/main s390x binutils-common s390x 2.42-4ubuntu1 [217 kB] 113s Get:245 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsframe1 s390x 2.42-4ubuntu1 [14.2 kB] 113s Get:246 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libllvm18 s390x 1:18.1.2-1ubuntu2 [33.4 MB] 114s Get:247 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libclang-cpp18 s390x 1:18.1.2-1ubuntu2 [16.1 MB] 115s Get:248 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x libbpfcc s390x 0.29.1+ds-1ubuntu4 [697 kB] 115s Get:249 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x python3-bpfcc all 0.29.1+ds-1ubuntu4 [40.2 kB] 115s Get:250 http://ftpmaster.internal/ubuntu noble/main s390x ieee-data all 20220827.1 [2113 kB] 115s Get:251 http://ftpmaster.internal/ubuntu noble/main s390x python3-netaddr all 0.8.0-2ubuntu1 [319 kB] 115s Get:252 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x bpfcc-tools all 0.29.1+ds-1ubuntu4 [687 kB] 115s Get:253 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libclang1-18 s390x 1:18.1.2-1ubuntu2 [9349 kB] 116s Get:254 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libdw1t64 s390x 0.190-1.1build2 [286 kB] 116s Get:255 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x bpftrace s390x 0.20.2-1ubuntu1 [1139 kB] 116s Get:256 http://ftpmaster.internal/ubuntu noble-proposed/main s390x cryptsetup-bin s390x 2:2.7.0-1ubuntu2 [211 kB] 116s Get:257 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dpkg-dev all 1.22.6ubuntu5 [1074 kB] 116s Get:258 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libdpkg-perl all 1.22.6ubuntu5 [269 kB] 116s Get:259 http://ftpmaster.internal/ubuntu noble/main s390x fonts-dejavu-mono all 2.37-8 [502 kB] 116s Get:260 http://ftpmaster.internal/ubuntu noble/main s390x fonts-dejavu-core all 2.37-8 [835 kB] 116s Get:261 http://ftpmaster.internal/ubuntu noble-proposed/main s390x fontconfig-config s390x 2.15.0-1.1ubuntu1 [37.4 kB] 116s Get:262 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libprotobuf-c1 s390x 1.4.1-1ubuntu3 [23.4 kB] 116s Get:263 http://ftpmaster.internal/ubuntu noble/main s390x hwdata all 0.379-1 [29.1 kB] 116s Get:264 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libibverbs1 s390x 50.0-2build1 [70.0 kB] 116s Get:265 http://ftpmaster.internal/ubuntu noble-proposed/main s390x ibverbs-providers s390x 50.0-2build1 [408 kB] 116s Get:266 http://ftpmaster.internal/ubuntu noble-proposed/main s390x jq s390x 1.7.1-3 [66.5 kB] 116s Get:267 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libjq1 s390x 1.7.1-3 [168 kB] 116s Get:268 http://ftpmaster.internal/ubuntu noble/main s390x libaio1t64 s390x 0.3.113-6 [7290 B] 116s Get:269 http://ftpmaster.internal/ubuntu noble/main s390x libatm1t64 s390x 1:2.5.1-5.1 [24.5 kB] 116s Get:270 http://ftpmaster.internal/ubuntu noble/main s390x libc-dev-bin s390x 2.39-0ubuntu6 [20.2 kB] 116s Get:271 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libfreetype6 s390x 2.13.2+dfsg-1build2 [437 kB] 116s Get:272 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libfontconfig1 s390x 2.15.0-1.1ubuntu1 [150 kB] 116s Get:273 http://ftpmaster.internal/ubuntu noble/main s390x libjpeg-turbo8 s390x 2.1.5-2ubuntu1 [128 kB] 116s Get:274 http://ftpmaster.internal/ubuntu noble/main s390x libjpeg8 s390x 8c-2ubuntu11 [2146 B] 116s Get:275 http://ftpmaster.internal/ubuntu noble/main s390x libdeflate0 s390x 1.19-1 [46.0 kB] 116s Get:276 http://ftpmaster.internal/ubuntu noble/main s390x libjbig0 s390x 2.1-6.1ubuntu1 [29.8 kB] 116s Get:277 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libsharpyuv0 s390x 1.3.2-0.4build2 [14.9 kB] 116s Get:278 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libwebp7 s390x 1.3.2-0.4build2 [207 kB] 116s Get:279 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libtiff6 s390x 4.5.1+git230720-4ubuntu1 [218 kB] 116s Get:280 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libxpm4 s390x 1:3.5.17-1build1 [41.4 kB] 116s Get:281 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgd3 s390x 2.3.3-9ubuntu3 [141 kB] 116s Get:282 http://ftpmaster.internal/ubuntu noble/main s390x libc-devtools s390x 2.39-0ubuntu6 [30.6 kB] 116s Get:283 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-libc-dev s390x 6.8.0-20.20 [1592 kB] 116s Get:284 http://ftpmaster.internal/ubuntu noble/main s390x libcrypt-dev s390x 1:4.4.36-4 [135 kB] 116s Get:285 http://ftpmaster.internal/ubuntu noble/main s390x rpcsvc-proto s390x 1.4.2-0ubuntu6 [64.7 kB] 116s Get:286 http://ftpmaster.internal/ubuntu noble/main s390x libc6-dev s390x 2.39-0ubuntu6 [1629 kB] 116s Get:287 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libevent-core-2.1-7 s390x 2.1.12-stable-9build1 [94.3 kB] 116s Get:288 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libftdi1-2 s390x 1.5-6build4 [29.3 kB] 116s Get:289 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libldap-common all 2.6.7+dfsg-1~exp1ubuntu6 [31.3 kB] 116s Get:290 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-modules-6.8.0-20-generic s390x 6.8.0-20.20 [21.0 MB] 117s Get:291 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-image-6.8.0-20-generic s390x 6.8.0-20.20 [9872 kB] 118s Get:292 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-modules-extra-6.8.0-20-generic s390x 6.8.0-20.20 [11.7 MB] 118s Get:293 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-generic s390x 6.8.0-20.20+1 [1734 B] 118s Get:294 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-image-generic s390x 6.8.0-20.20+1 [9688 B] 118s Get:295 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-virtual s390x 6.8.0-20.20+1 [1682 B] 118s Get:296 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-image-virtual s390x 6.8.0-20.20+1 [9700 B] 118s Get:297 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-headers-virtual s390x 6.8.0-20.20+1 [1642 B] 118s Get:298 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-headers-6.8.0-20 all 6.8.0-20.20 [13.6 MB] 120s Get:299 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-headers-6.8.0-20-generic s390x 6.8.0-20.20 [2579 kB] 120s Get:300 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-headers-generic s390x 6.8.0-20.20+1 [9608 B] 120s Get:301 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-tools-common all 6.8.0-20.20 [437 kB] 120s Get:302 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-tools-6.8.0-20 s390x 6.8.0-20.20 [2674 kB] 120s Get:303 http://ftpmaster.internal/ubuntu noble-proposed/main s390x linux-tools-6.8.0-20-generic s390x 6.8.0-20.20 [1724 B] 120s Get:304 http://ftpmaster.internal/ubuntu noble/main s390x manpages-dev all 6.05.01-1 [2018 kB] 121s Get:305 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-distutils all 3.12.2-3ubuntu1.1 [133 kB] 121s Get:306 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-lib2to3 all 3.12.2-3ubuntu1.1 [79.1 kB] 121s Get:307 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-pyrsistent s390x 0.20.0-1build1 [55.8 kB] 121s Get:308 http://ftpmaster.internal/ubuntu noble-proposed/main s390x s390-tools-data all 2.31.0-0ubuntu3 [17.8 kB] 121s Get:309 http://ftpmaster.internal/ubuntu noble/main s390x ubuntu-kernel-accessories s390x 1.536build1 [10.5 kB] 121s Get:310 http://ftpmaster.internal/ubuntu noble-proposed/main s390x kpartx s390x 0.9.4-5ubuntu6 [32.8 kB] 122s Preconfiguring packages ... 123s Fetched 224 MB in 14s (15.9 MB/s) 123s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51774 files and directories currently installed.) 123s Preparing to unpack .../motd-news-config_13ubuntu8_all.deb ... 123s Unpacking motd-news-config (13ubuntu8) over (13ubuntu7) ... 123s Preparing to unpack .../base-files_13ubuntu8_s390x.deb ... 123s Unpacking base-files (13ubuntu8) over (13ubuntu7) ... 123s Setting up base-files (13ubuntu8) ... 124s motd-news.service is a disabled or a static unit not running, not starting it. 124s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51774 files and directories currently installed.) 124s Preparing to unpack .../bash_5.2.21-2ubuntu3_s390x.deb ... 124s Unpacking bash (5.2.21-2ubuntu3) over (5.2.21-2ubuntu2) ... 124s Setting up bash (5.2.21-2ubuntu3) ... 124s update-alternatives: using /usr/share/man/man7/bash-builtins.7.gz to provide /usr/share/man/man7/builtins.7.gz (builtins.7.gz) in auto mode 124s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51774 files and directories currently installed.) 124s Preparing to unpack .../bsdutils_1%3a2.39.3-9ubuntu2_s390x.deb ... 124s Unpacking bsdutils (1:2.39.3-9ubuntu2) over (1:2.39.3-6ubuntu2) ... 124s Setting up bsdutils (1:2.39.3-9ubuntu2) ... 124s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51774 files and directories currently installed.) 124s Preparing to unpack .../openssl_3.0.13-0ubuntu2_s390x.deb ... 124s Unpacking openssl (3.0.13-0ubuntu2) over (3.0.10-1ubuntu4) ... 124s Preparing to unpack .../parted_3.6-3.1build2_s390x.deb ... 124s Unpacking parted (3.6-3.1build2) over (3.6-3) ... 124s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51774 files and directories currently installed.) 124s Removing libparted2:s390x (3.6-3) ... 124s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 124s Preparing to unpack .../libblkid1_2.39.3-9ubuntu2_s390x.deb ... 124s Unpacking libblkid1:s390x (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 124s Setting up libblkid1:s390x (2.39.3-9ubuntu2) ... 125s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 125s Preparing to unpack .../libselinux1_3.5-2ubuntu1_s390x.deb ... 125s Unpacking libselinux1:s390x (3.5-2ubuntu1) over (3.5-2build1) ... 125s Setting up libselinux1:s390x (3.5-2ubuntu1) ... 125s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 125s Preparing to unpack .../systemd-dev_255.4-1ubuntu5_all.deb ... 125s Unpacking systemd-dev (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 125s Preparing to unpack .../systemd-timesyncd_255.4-1ubuntu5_s390x.deb ... 125s Unpacking systemd-timesyncd (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 125s Preparing to unpack .../dbus-session-bus-common_1.14.10-4ubuntu2_all.deb ... 125s Unpacking dbus-session-bus-common (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 125s Preparing to unpack .../libaudit-common_1%3a3.1.2-2.1_all.deb ... 125s Unpacking libaudit-common (1:3.1.2-2.1) over (1:3.1.2-2) ... 125s Setting up libaudit-common (1:3.1.2-2.1) ... 125s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 125s Preparing to unpack .../libcap-ng0_0.8.4-2build1_s390x.deb ... 125s Unpacking libcap-ng0:s390x (0.8.4-2build1) over (0.8.4-2) ... 125s Setting up libcap-ng0:s390x (0.8.4-2build1) ... 125s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 125s Preparing to unpack .../libaudit1_1%3a3.1.2-2.1_s390x.deb ... 125s Unpacking libaudit1:s390x (1:3.1.2-2.1) over (1:3.1.2-2) ... 125s Setting up libaudit1:s390x (1:3.1.2-2.1) ... 125s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 125s Preparing to unpack .../libpam0g_1.5.3-5ubuntu3_s390x.deb ... 125s Unpacking libpam0g:s390x (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 125s Setting up libpam0g:s390x (1.5.3-5ubuntu3) ... 125s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 125s Preparing to unpack .../liblzma5_5.6.0-0.2_s390x.deb ... 125s Unpacking liblzma5:s390x (5.6.0-0.2) over (5.4.5-0.3) ... 125s Setting up liblzma5:s390x (5.6.0-0.2) ... 125s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 125s Preparing to unpack .../python3.12_3.12.2-4build3_s390x.deb ... 125s Unpacking python3.12 (3.12.2-4build3) over (3.12.2-1) ... 125s Preparing to unpack .../python3.12-minimal_3.12.2-4build3_s390x.deb ... 125s Unpacking python3.12-minimal (3.12.2-4build3) over (3.12.2-1) ... 125s Preparing to unpack .../libpython3.12-minimal_3.12.2-4build3_s390x.deb ... 125s Unpacking libpython3.12-minimal:s390x (3.12.2-4build3) over (3.12.2-1) ... 126s Preparing to unpack .../libsasl2-modules-db_2.1.28+dfsg1-5ubuntu1_s390x.deb ... 126s Unpacking libsasl2-modules-db:s390x (2.1.28+dfsg1-5ubuntu1) over (2.1.28+dfsg1-4) ... 126s Preparing to unpack .../perl-base_5.38.2-3.2_s390x.deb ... 126s Unpacking perl-base (5.38.2-3.2) over (5.38.2-3) ... 126s Setting up perl-base (5.38.2-3.2) ... 126s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 126s Preparing to unpack .../perl-modules-5.38_5.38.2-3.2_all.deb ... 126s Unpacking perl-modules-5.38 (5.38.2-3.2) over (5.38.2-3) ... 127s Preparing to unpack .../python3-gdbm_3.12.2-3ubuntu1.1_s390x.deb ... 127s Unpacking python3-gdbm:s390x (3.12.2-3ubuntu1.1) over (3.11.5-1) ... 127s Preparing to unpack .../man-db_2.12.0-3build4_s390x.deb ... 127s Unpacking man-db (2.12.0-3build4) over (2.12.0-3) ... 127s dpkg: libgdbm-compat4:s390x: dependency problems, but removing anyway as you requested: 127s libperl5.38:s390x depends on libgdbm-compat4 (>= 1.18-3). 127s 127s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 127s Removing libgdbm-compat4:s390x (1.23-5) ... 127s dpkg: libgdbm6:s390x: dependency problems, but removing anyway as you requested: 127s libperl5.38:s390x depends on libgdbm6 (>= 1.21). 127s 127s Removing libgdbm6:s390x (1.23-5) ... 127s Selecting previously unselected package libgdbm6t64:s390x. 127s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51758 files and directories currently installed.) 127s Preparing to unpack .../libgdbm6t64_1.23-5.1_s390x.deb ... 127s Unpacking libgdbm6t64:s390x (1.23-5.1) ... 127s Selecting previously unselected package libgdbm-compat4t64:s390x. 127s Preparing to unpack .../libgdbm-compat4t64_1.23-5.1_s390x.deb ... 127s Unpacking libgdbm-compat4t64:s390x (1.23-5.1) ... 127s dpkg: libperl5.38:s390x: dependency problems, but removing anyway as you requested: 127s perl depends on libperl5.38 (= 5.38.2-3). 127s 127s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51770 files and directories currently installed.) 127s Removing libperl5.38:s390x (5.38.2-3) ... 127s Selecting previously unselected package libperl5.38t64:s390x. 127s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51248 files and directories currently installed.) 127s Preparing to unpack .../libperl5.38t64_5.38.2-3.2_s390x.deb ... 127s Unpacking libperl5.38t64:s390x (5.38.2-3.2) ... 127s Preparing to unpack .../perl_5.38.2-3.2_s390x.deb ... 127s Unpacking perl (5.38.2-3.2) over (5.38.2-3) ... 127s dpkg: libdb5.3:s390x: dependency problems, but removing anyway as you requested: 127s libpython3.12-stdlib:s390x depends on libdb5.3. 127s libpam-modules:s390x depends on libdb5.3. 127s iproute2 depends on libdb5.3. 127s apt-utils depends on libdb5.3. 127s 127s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51770 files and directories currently installed.) 127s Removing libdb5.3:s390x (5.3.28+dfsg2-4) ... 128s Selecting previously unselected package libdb5.3t64:s390x. 128s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51764 files and directories currently installed.) 128s Preparing to unpack .../00-libdb5.3t64_5.3.28+dfsg2-6_s390x.deb ... 128s Unpacking libdb5.3t64:s390x (5.3.28+dfsg2-6) ... 128s Preparing to unpack .../01-libpython3.12-stdlib_3.12.2-4build3_s390x.deb ... 128s Unpacking libpython3.12-stdlib:s390x (3.12.2-4build3) over (3.12.2-1) ... 128s Preparing to unpack .../02-librtmp1_2.4+20151223.gitfa8646d.1-2build6_s390x.deb ... 128s Unpacking librtmp1:s390x (2.4+20151223.gitfa8646d.1-2build6) over (2.4+20151223.gitfa8646d.1-2build4) ... 128s Preparing to unpack .../03-libldap2_2.6.7+dfsg-1~exp1ubuntu6_s390x.deb ... 128s Unpacking libldap2:s390x (2.6.7+dfsg-1~exp1ubuntu6) over (2.6.7+dfsg-1~exp1ubuntu1) ... 128s Preparing to unpack .../04-libudisks2-0_2.10.1-6_s390x.deb ... 128s Unpacking libudisks2-0:s390x (2.10.1-6) over (2.10.1-1ubuntu2) ... 128s Preparing to unpack .../05-udisks2_2.10.1-6_s390x.deb ... 128s Unpacking udisks2 (2.10.1-6) over (2.10.1-1ubuntu2) ... 128s Preparing to unpack .../06-shared-mime-info_2.4-1build1_s390x.deb ... 128s Unpacking shared-mime-info (2.4-1build1) over (2.4-1) ... 128s Preparing to unpack .../07-gir1.2-girepository-2.0_1.79.1-1ubuntu6_s390x.deb ... 128s Unpacking gir1.2-girepository-2.0:s390x (1.79.1-1ubuntu6) over (1.79.1-1) ... 128s Preparing to unpack .../08-gir1.2-glib-2.0_2.79.3-3ubuntu5_s390x.deb ... 128s Unpacking gir1.2-glib-2.0:s390x (2.79.3-3ubuntu5) over (2.79.2-1~ubuntu1) ... 128s Preparing to unpack .../09-libgirepository-1.0-1_1.79.1-1ubuntu6_s390x.deb ... 128s Unpacking libgirepository-1.0-1:s390x (1.79.1-1ubuntu6) over (1.79.1-1) ... 128s Preparing to unpack .../10-python3-gi_3.47.0-3build1_s390x.deb ... 128s Unpacking python3-gi (3.47.0-3build1) over (3.47.0-3) ... 128s Preparing to unpack .../11-python3-dbus_1.3.2-5build2_s390x.deb ... 128s Unpacking python3-dbus (1.3.2-5build2) over (1.3.2-5build1) ... 128s dpkg: libgpgme11:s390x: dependency problems, but removing anyway as you requested: 128s libvolume-key1:s390x depends on libgpgme11 (>= 1.4.1). 128s libjcat1:s390x depends on libgpgme11 (>= 1.2.0). 128s 128s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51765 files and directories currently installed.) 128s Removing libgpgme11:s390x (1.18.0-4ubuntu1) ... 129s Selecting previously unselected package libgpgme11t64:s390x. 129s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51759 files and directories currently installed.) 129s Preparing to unpack .../00-libgpgme11t64_1.18.0-4.1ubuntu3_s390x.deb ... 129s Unpacking libgpgme11t64:s390x (1.18.0-4.1ubuntu3) ... 129s Preparing to unpack .../01-libvolume-key1_0.3.12-7build1_s390x.deb ... 129s Unpacking libvolume-key1:s390x (0.3.12-7build1) over (0.3.12-5build2) ... 129s Selecting previously unselected package libnetplan1:s390x. 129s Preparing to unpack .../02-libnetplan1_1.0-1_s390x.deb ... 129s Unpacking libnetplan1:s390x (1.0-1) ... 129s Preparing to unpack .../03-python3-netplan_1.0-1_s390x.deb ... 129s Unpacking python3-netplan (1.0-1) over (0.107.1-3) ... 129s Preparing to unpack .../04-netplan-generator_1.0-1_s390x.deb ... 129s Adding 'diversion of /lib/systemd/system-generators/netplan to /lib/systemd/system-generators/netplan.usr-is-merged by netplan-generator' 129s Unpacking netplan-generator (1.0-1) over (0.107.1-3) ... 129s Preparing to unpack .../05-initramfs-tools-bin_0.142ubuntu23_s390x.deb ... 129s Unpacking initramfs-tools-bin (0.142ubuntu23) over (0.142ubuntu20) ... 129s Preparing to unpack .../06-initramfs-tools-core_0.142ubuntu23_all.deb ... 129s Unpacking initramfs-tools-core (0.142ubuntu23) over (0.142ubuntu20) ... 129s Preparing to unpack .../07-initramfs-tools_0.142ubuntu23_all.deb ... 129s Unpacking initramfs-tools (0.142ubuntu23) over (0.142ubuntu20) ... 129s Preparing to unpack .../08-netplan.io_1.0-1_s390x.deb ... 129s Unpacking netplan.io (1.0-1) over (0.107.1-3) ... 129s Preparing to unpack .../09-libxmlb2_0.3.15-1build1_s390x.deb ... 129s Unpacking libxmlb2:s390x (0.3.15-1build1) over (0.3.15-1) ... 129s Preparing to unpack .../10-libqrtr-glib0_1.2.2-1ubuntu3_s390x.deb ... 129s Unpacking libqrtr-glib0:s390x (1.2.2-1ubuntu3) over (1.2.2-1ubuntu2) ... 129s Preparing to unpack .../11-libqmi-glib5_1.35.2-0ubuntu1_s390x.deb ... 129s Unpacking libqmi-glib5:s390x (1.35.2-0ubuntu1) over (1.34.0-2) ... 129s Preparing to unpack .../12-libqmi-proxy_1.35.2-0ubuntu1_s390x.deb ... 129s Unpacking libqmi-proxy (1.35.2-0ubuntu1) over (1.34.0-2) ... 129s Preparing to unpack .../13-libpolkit-agent-1-0_124-1ubuntu1_s390x.deb ... 129s Unpacking libpolkit-agent-1-0:s390x (124-1ubuntu1) over (124-1) ... 129s Preparing to unpack .../14-libpolkit-gobject-1-0_124-1ubuntu1_s390x.deb ... 129s Unpacking libpolkit-gobject-1-0:s390x (124-1ubuntu1) over (124-1) ... 129s Preparing to unpack .../15-libmm-glib0_1.23.4-0ubuntu1_s390x.deb ... 129s Unpacking libmm-glib0:s390x (1.23.4-0ubuntu1) over (1.22.0-3) ... 129s Preparing to unpack .../16-libmbim-glib4_1.31.2-0ubuntu2_s390x.deb ... 129s Unpacking libmbim-glib4:s390x (1.31.2-0ubuntu2) over (1.30.0-1) ... 129s Preparing to unpack .../17-libmbim-proxy_1.31.2-0ubuntu2_s390x.deb ... 129s Unpacking libmbim-proxy (1.31.2-0ubuntu2) over (1.30.0-1) ... 129s Preparing to unpack .../18-libjson-glib-1.0-common_1.8.0-2build1_all.deb ... 129s Unpacking libjson-glib-1.0-common (1.8.0-2build1) over (1.8.0-2) ... 129s Preparing to unpack .../19-libjson-glib-1.0-0_1.8.0-2build1_s390x.deb ... 129s Unpacking libjson-glib-1.0-0:s390x (1.8.0-2build1) over (1.8.0-2) ... 129s Preparing to unpack .../20-libgusb2_0.4.8-1build1_s390x.deb ... 129s Unpacking libgusb2:s390x (0.4.8-1build1) over (0.4.8-1) ... 129s Preparing to unpack .../21-libgudev-1.0-0_1%3a238-3ubuntu2_s390x.deb ... 129s Unpacking libgudev-1.0-0:s390x (1:238-3ubuntu2) over (1:238-3) ... 129s Preparing to unpack .../22-wget_1.21.4-1ubuntu2_s390x.deb ... 129s Unpacking wget (1.21.4-1ubuntu2) over (1.21.4-1ubuntu1) ... 129s dpkg: libarchive13:s390x: dependency problems, but removing anyway as you requested: 129s fwupd depends on libarchive13 (>= 3.2.1). 129s 129s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51773 files and directories currently installed.) 129s Removing libarchive13:s390x (3.7.2-1ubuntu2) ... 129s Selecting previously unselected package libarchive13t64:s390x. 129s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51767 files and directories currently installed.) 129s Preparing to unpack .../libarchive13t64_3.7.2-1.1ubuntu2_s390x.deb ... 129s Unpacking libarchive13t64:s390x (3.7.2-1.1ubuntu2) ... 129s Preparing to unpack .../fwupd_1.9.15-2_s390x.deb ... 129s Unpacking fwupd (1.9.15-2) over (1.9.14-1) ... 129s dpkg: libcurl3-gnutls:s390x: dependency problems, but removing anyway as you requested: 129s libfwupd2:s390x depends on libcurl3-gnutls (>= 7.63.0). 129s 129s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51774 files and directories currently installed.) 129s Removing libcurl3-gnutls:s390x (8.5.0-2ubuntu2) ... 129s dpkg: libpsl5:s390x: dependency problems, but removing anyway as you requested: 129s libcurl4:s390x depends on libpsl5 (>= 0.16.0). 129s 129s Removing libpsl5:s390x (0.21.2-1build1) ... 130s Selecting previously unselected package libpsl5t64:s390x. 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51762 files and directories currently installed.) 130s Preparing to unpack .../0-libpsl5t64_0.21.2-1.1_s390x.deb ... 130s Unpacking libpsl5t64:s390x (0.21.2-1.1) ... 130s Selecting previously unselected package libcurl3t64-gnutls:s390x. 130s Preparing to unpack .../1-libcurl3t64-gnutls_8.5.0-2ubuntu8_s390x.deb ... 130s Unpacking libcurl3t64-gnutls:s390x (8.5.0-2ubuntu8) ... 130s Preparing to unpack .../2-libfwupd2_1.9.15-2_s390x.deb ... 130s Unpacking libfwupd2:s390x (1.9.15-2) over (1.9.14-1) ... 130s Preparing to unpack .../3-libblockdev-crypto3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-crypto3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../4-libblockdev3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../5-libblockdev-utils3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-utils3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../6-libblockdev-swap3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-swap3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../7-libblockdev-part3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-part3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s dpkg: libnvme1: dependency problems, but removing anyway as you requested: 130s libblockdev-nvme3:s390x depends on libnvme1 (>= 1.7.1). 130s 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51775 files and directories currently installed.) 130s Removing libnvme1 (1.8-2) ... 130s Selecting previously unselected package libnvme1t64. 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51768 files and directories currently installed.) 130s Preparing to unpack .../libnvme1t64_1.8-3_s390x.deb ... 130s Unpacking libnvme1t64 (1.8-3) ... 130s Preparing to unpack .../libblockdev-nvme3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-nvme3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../libblockdev-mdraid3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-mdraid3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../libblockdev-loop3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-loop3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../logsave_1.47.0-2.4~exp1ubuntu2_s390x.deb ... 130s Unpacking logsave (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 130s dpkg: libext2fs2:s390x: dependency problems, but removing anyway as you requested: 130s libblockdev-fs3:s390x depends on libext2fs2 (>= 1.42.11). 130s e2fsprogs depends on libext2fs2 (= 1.47.0-2ubuntu1). 130s btrfs-progs depends on libext2fs2 (>= 1.42). 130s 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51776 files and directories currently installed.) 130s Removing libext2fs2:s390x (1.47.0-2ubuntu1) ... 130s Selecting previously unselected package libext2fs2t64:s390x. 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51769 files and directories currently installed.) 130s Preparing to unpack .../libext2fs2t64_1.47.0-2.4~exp1ubuntu2_s390x.deb ... 130s Adding 'diversion of /lib/s390x-linux-gnu/libe2p.so.2 to /lib/s390x-linux-gnu/libe2p.so.2.usr-is-merged by libext2fs2t64' 130s Adding 'diversion of /lib/s390x-linux-gnu/libe2p.so.2.3 to /lib/s390x-linux-gnu/libe2p.so.2.3.usr-is-merged by libext2fs2t64' 130s Adding 'diversion of /lib/s390x-linux-gnu/libext2fs.so.2 to /lib/s390x-linux-gnu/libext2fs.so.2.usr-is-merged by libext2fs2t64' 130s Adding 'diversion of /lib/s390x-linux-gnu/libext2fs.so.2.4 to /lib/s390x-linux-gnu/libext2fs.so.2.4.usr-is-merged by libext2fs2t64' 130s Unpacking libext2fs2t64:s390x (1.47.0-2.4~exp1ubuntu2) ... 130s Setting up libext2fs2t64:s390x (1.47.0-2.4~exp1ubuntu2) ... 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51785 files and directories currently installed.) 130s Preparing to unpack .../e2fsprogs_1.47.0-2.4~exp1ubuntu2_s390x.deb ... 130s Unpacking e2fsprogs (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 130s dpkg: libreiserfscore0: dependency problems, but removing anyway as you requested: 130s btrfs-progs depends on libreiserfscore0 (>= 1:3.6.27). 130s 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51785 files and directories currently installed.) 130s Removing libreiserfscore0 (1:3.6.27-7) ... 130s Selecting previously unselected package libreiserfscore0t64. 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51780 files and directories currently installed.) 130s Preparing to unpack .../libreiserfscore0t64_1%3a3.6.27-7.1_s390x.deb ... 130s Unpacking libreiserfscore0t64 (1:3.6.27-7.1) ... 130s Preparing to unpack .../btrfs-progs_6.6.3-1.1build1_s390x.deb ... 130s Unpacking btrfs-progs (6.6.3-1.1build1) over (6.6.3-1.1) ... 130s Preparing to unpack .../libblockdev-fs3_3.1.0-1build1_s390x.deb ... 130s Unpacking libblockdev-fs3:s390x (3.1.0-1build1) over (3.1.0-1) ... 130s Preparing to unpack .../bolt_0.9.6-2build1_s390x.deb ... 130s Unpacking bolt (0.9.6-2build1) over (0.9.6-2) ... 130s dpkg: libglib2.0-0:s390x: dependency problems, but removing anyway as you requested: 130s s390-tools depends on libglib2.0-0 (>= 2.77.0). 130s libnetplan0:s390x depends on libglib2.0-0 (>= 2.75.3). 130s libjcat1:s390x depends on libglib2.0-0 (>= 2.75.3). 130s 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51786 files and directories currently installed.) 130s Removing libglib2.0-0:s390x (2.79.2-1~ubuntu1) ... 130s Selecting previously unselected package libglib2.0-0t64:s390x. 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51761 files and directories currently installed.) 130s Preparing to unpack .../0-libglib2.0-0t64_2.79.3-3ubuntu5_s390x.deb ... 130s libglib2.0-0t64.preinst: Removing /var/lib/dpkg/info/libglib2.0-0:s390x.postrm to avoid loss of /usr/share/glib-2.0/schemas/gschemas.compiled... 130s removed '/var/lib/dpkg/info/libglib2.0-0:s390x.postrm' 130s Unpacking libglib2.0-0t64:s390x (2.79.3-3ubuntu5) ... 130s Preparing to unpack .../1-libjcat1_0.2.0-2build2_s390x.deb ... 130s Unpacking libjcat1:s390x (0.2.0-2build2) over (0.2.0-2) ... 131s Preparing to unpack .../2-ubuntu-pro-client-l10n_31.2.2_s390x.deb ... 131s Unpacking ubuntu-pro-client-l10n (31.2.2) over (31.1) ... 131s Preparing to unpack .../3-ubuntu-pro-client_31.2.2_s390x.deb ... 131s Unpacking ubuntu-pro-client (31.2.2) over (31.1) ... 131s Preparing to unpack .../4-gnupg-utils_2.4.4-2ubuntu15_s390x.deb ... 131s Unpacking gnupg-utils (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s Preparing to unpack .../5-keyboxd_2.4.4-2ubuntu15_s390x.deb ... 131s Unpacking keyboxd (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s dpkg: libnpth0:s390x: dependency problems, but removing anyway as you requested: 131s gpgv depends on libnpth0 (>= 0.90). 131s gpgsm depends on libnpth0 (>= 0.90). 131s gpg-agent depends on libnpth0 (>= 0.90). 131s gpg depends on libnpth0 (>= 0.90). 131s dirmngr depends on libnpth0 (>= 0.90). 131s 131s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51786 files and directories currently installed.) 131s Removing libnpth0:s390x (1.6-3build2) ... 131s Selecting previously unselected package libnpth0t64:s390x. 131s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51781 files and directories currently installed.) 131s Preparing to unpack .../libnpth0t64_1.6-3.1_s390x.deb ... 131s Unpacking libnpth0t64:s390x (1.6-3.1) ... 131s Setting up libnpth0t64:s390x (1.6-3.1) ... 131s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51787 files and directories currently installed.) 131s Preparing to unpack .../gpgv_2.4.4-2ubuntu15_s390x.deb ... 131s Unpacking gpgv (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s Setting up gpgv (2.4.4-2ubuntu15) ... 131s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51787 files and directories currently installed.) 131s Preparing to unpack .../0-gpg-wks-client_2.4.4-2ubuntu15_s390x.deb ... 131s Unpacking gpg-wks-client (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s Preparing to unpack .../1-gpg-agent_2.4.4-2ubuntu15_s390x.deb ... 131s Unpacking gpg-agent (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s Preparing to unpack .../2-gpg_2.4.4-2ubuntu15_s390x.deb ... 131s Unpacking gpg (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s Preparing to unpack .../3-dirmngr_2.4.4-2ubuntu15_s390x.deb ... 131s Unpacking dirmngr (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s Preparing to unpack .../4-gnupg_2.4.4-2ubuntu15_all.deb ... 131s Unpacking gnupg (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 131s Preparing to unpack .../5-python3-apt_2.7.7_s390x.deb ... 131s Unpacking python3-apt (2.7.7) over (2.7.6) ... 131s Preparing to unpack .../6-apt-utils_2.7.14_s390x.deb ... 131s Unpacking apt-utils (2.7.14) over (2.7.12) ... 131s dpkg: libapt-pkg6.0:s390x: dependency problems, but removing anyway as you requested: 131s apt depends on libapt-pkg6.0 (>= 2.7.12). 131s 131s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51785 files and directories currently installed.) 131s Removing libapt-pkg6.0:s390x (2.7.12) ... 131s dpkg: libnettle8:s390x: dependency problems, but removing anyway as you requested: 131s libhogweed6:s390x depends on libnettle8. 131s libgnutls30:s390x depends on libnettle8 (>= 3.9~). 131s 131s Removing libnettle8:s390x (3.9.1-2) ... 131s Selecting previously unselected package libapt-pkg6.0t64:s390x. 131s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51729 files and directories currently installed.) 132s Preparing to unpack .../libapt-pkg6.0t64_2.7.14_s390x.deb ... 132s Unpacking libapt-pkg6.0t64:s390x (2.7.14) ... 132s Setting up libapt-pkg6.0t64:s390x (2.7.14) ... 132s Selecting previously unselected package libnettle8t64:s390x. 132s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51779 files and directories currently installed.) 132s Preparing to unpack .../libnettle8t64_3.9.1-2.2_s390x.deb ... 132s Unpacking libnettle8t64:s390x (3.9.1-2.2) ... 132s Setting up libnettle8t64:s390x (3.9.1-2.2) ... 132s dpkg: libhogweed6:s390x: dependency problems, but removing anyway as you requested: 132s libgnutls30:s390x depends on libhogweed6 (>= 3.6). 132s 132s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51787 files and directories currently installed.) 132s Removing libhogweed6:s390x (3.9.1-2) ... 132s Selecting previously unselected package libhogweed6t64:s390x. 132s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51782 files and directories currently installed.) 132s Preparing to unpack .../libhogweed6t64_3.9.1-2.2_s390x.deb ... 132s Unpacking libhogweed6t64:s390x (3.9.1-2.2) ... 132s Setting up libhogweed6t64:s390x (3.9.1-2.2) ... 132s dpkg: libgnutls30:s390x: dependency problems, but removing anyway as you requested: 132s apt depends on libgnutls30 (>= 3.8.1). 132s 132s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51788 files and directories currently installed.) 132s Removing libgnutls30:s390x (3.8.3-1ubuntu1) ... 132s Selecting previously unselected package libgnutls30t64:s390x. 132s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51779 files and directories currently installed.) 132s Preparing to unpack .../libgnutls30t64_3.8.3-1.1ubuntu2_s390x.deb ... 132s Unpacking libgnutls30t64:s390x (3.8.3-1.1ubuntu2) ... 132s Setting up libgnutls30t64:s390x (3.8.3-1.1ubuntu2) ... 132s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51807 files and directories currently installed.) 132s Preparing to unpack .../archives/apt_2.7.14_s390x.deb ... 132s Unpacking apt (2.7.14) over (2.7.12) ... 132s Setting up apt (2.7.14) ... 133s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51807 files and directories currently installed.) 133s Preparing to unpack .../gpgconf_2.4.4-2ubuntu15_s390x.deb ... 133s Unpacking gpgconf (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 133s Preparing to unpack .../gpgsm_2.4.4-2ubuntu15_s390x.deb ... 133s Unpacking gpgsm (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 133s dpkg: libreadline8:s390x: dependency problems, but removing anyway as you requested: 133s wpasupplicant depends on libreadline8 (>= 6.0). 133s gawk depends on libreadline8 (>= 6.0). 133s fdisk depends on libreadline8 (>= 6.0). 133s 133s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51807 files and directories currently installed.) 133s Removing libreadline8:s390x (8.2-3) ... 133s Selecting previously unselected package libreadline8t64:s390x. 133s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51795 files and directories currently installed.) 133s Preparing to unpack .../libreadline8t64_8.2-4_s390x.deb ... 133s Adding 'diversion of /lib/s390x-linux-gnu/libhistory.so.8 to /lib/s390x-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' 133s Adding 'diversion of /lib/s390x-linux-gnu/libhistory.so.8.2 to /lib/s390x-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' 133s Adding 'diversion of /lib/s390x-linux-gnu/libreadline.so.8 to /lib/s390x-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' 133s Adding 'diversion of /lib/s390x-linux-gnu/libreadline.so.8.2 to /lib/s390x-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' 133s Unpacking libreadline8t64:s390x (8.2-4) ... 133s Setting up libreadline8t64:s390x (8.2-4) ... 133s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51815 files and directories currently installed.) 133s Preparing to unpack .../00-gawk_1%3a5.2.1-2build2_s390x.deb ... 133s Unpacking gawk (1:5.2.1-2build2) over (1:5.2.1-2) ... 133s Preparing to unpack .../01-fdisk_2.39.3-9ubuntu2_s390x.deb ... 133s Unpacking fdisk (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 133s Preparing to unpack .../02-wpasupplicant_2%3a2.10-21build2_s390x.deb ... 133s Unpacking wpasupplicant (2:2.10-21build2) over (2:2.10-21) ... 133s Preparing to unpack .../03-tnftp_20230507-2build1_s390x.deb ... 133s Unpacking tnftp (20230507-2build1) over (20230507-2) ... 133s Preparing to unpack .../04-tcpdump_4.99.4-3ubuntu2_s390x.deb ... 133s Unpacking tcpdump (4.99.4-3ubuntu2) over (4.99.4-3ubuntu1) ... 133s Preparing to unpack .../05-libsystemd-shared_255.4-1ubuntu5_s390x.deb ... 133s Unpacking libsystemd-shared:s390x (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 133s Preparing to unpack .../06-systemd-resolved_255.4-1ubuntu5_s390x.deb ... 133s Unpacking systemd-resolved (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 133s Preparing to unpack .../07-sudo_1.9.15p5-3ubuntu3_s390x.deb ... 133s Unpacking sudo (1.9.15p5-3ubuntu3) over (1.9.15p5-3ubuntu1) ... 133s Preparing to unpack .../08-rsync_3.2.7-1build1_s390x.deb ... 133s Unpacking rsync (3.2.7-1build1) over (3.2.7-1) ... 133s Preparing to unpack .../09-python3-cryptography_41.0.7-4build2_s390x.deb ... 134s Unpacking python3-cryptography (41.0.7-4build2) over (41.0.7-3) ... 134s Preparing to unpack .../10-openssh-sftp-server_1%3a9.6p1-3ubuntu11_s390x.deb ... 134s Unpacking openssh-sftp-server (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 134s Preparing to unpack .../11-openssh-client_1%3a9.6p1-3ubuntu11_s390x.deb ... 134s Unpacking openssh-client (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 134s Preparing to unpack .../12-openssh-server_1%3a9.6p1-3ubuntu11_s390x.deb ... 134s Unpacking openssh-server (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 134s Preparing to unpack .../13-libssh-4_0.10.6-2build1_s390x.deb ... 134s Unpacking libssh-4:s390x (0.10.6-2build1) over (0.10.6-2) ... 134s Preparing to unpack .../14-libsasl2-modules_2.1.28+dfsg1-5ubuntu1_s390x.deb ... 134s Unpacking libsasl2-modules:s390x (2.1.28+dfsg1-5ubuntu1) over (2.1.28+dfsg1-4) ... 134s Preparing to unpack .../15-libsasl2-2_2.1.28+dfsg1-5ubuntu1_s390x.deb ... 134s Unpacking libsasl2-2:s390x (2.1.28+dfsg1-5ubuntu1) over (2.1.28+dfsg1-4) ... 134s Preparing to unpack .../16-libk5crypto3_1.20.1-6ubuntu1_s390x.deb ... 134s Unpacking libk5crypto3:s390x (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 134s Preparing to unpack .../17-libgssapi-krb5-2_1.20.1-6ubuntu1_s390x.deb ... 134s Unpacking libgssapi-krb5-2:s390x (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 134s Preparing to unpack .../18-libkrb5support0_1.20.1-6ubuntu1_s390x.deb ... 134s Unpacking libkrb5support0:s390x (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 134s Preparing to unpack .../19-libkrb5-3_1.20.1-6ubuntu1_s390x.deb ... 134s Unpacking libkrb5-3:s390x (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 134s Preparing to unpack .../20-kmod_31+20240202-2ubuntu4_s390x.deb ... 134s Unpacking kmod (31+20240202-2ubuntu4) over (30+20230601-2ubuntu1) ... 134s Preparing to unpack .../21-libkmod2_31+20240202-2ubuntu4_s390x.deb ... 134s Unpacking libkmod2:s390x (31+20240202-2ubuntu4) over (30+20230601-2ubuntu1) ... 134s Preparing to unpack .../22-libfido2-1_1.14.0-1build1_s390x.deb ... 134s Unpacking libfido2-1:s390x (1.14.0-1build1) over (1.14.0-1) ... 134s Preparing to unpack .../23-curl_8.5.0-2ubuntu8_s390x.deb ... 134s Unpacking curl (8.5.0-2ubuntu8) over (8.5.0-2ubuntu2) ... 134s dpkg: libcurl4:s390x: dependency problems, but removing anyway as you requested: 134s s390-tools depends on libcurl4 (>= 7.16.2). 134s 134s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51815 files and directories currently installed.) 134s Removing libcurl4:s390x (8.5.0-2ubuntu2) ... 134s Selecting previously unselected package libcurl4t64:s390x. 134s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51810 files and directories currently installed.) 134s Preparing to unpack .../libcurl4t64_8.5.0-2ubuntu8_s390x.deb ... 134s Unpacking libcurl4t64:s390x (8.5.0-2ubuntu8) ... 134s dpkg: libssl3:s390x: dependency problems, but removing anyway as you requested: 134s systemd depends on libssl3 (>= 3.0.0). 134s s390-tools depends on libssl3 (>= 3.0.0). 134s linux-headers-6.8.0-11-generic depends on libssl3 (>= 3.0.0). 134s libtss2-esys-3.0.2-0:s390x depends on libssl3 (>= 3.0.0). 134s libcryptsetup12:s390x depends on libssl3 (>= 3.0.0). 134s dhcpcd-base depends on libssl3 (>= 3.0.0). 134s bind9-libs:s390x depends on libssl3 (>= 3.0.0). 134s 134s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51816 files and directories currently installed.) 134s Removing libssl3:s390x (3.0.10-1ubuntu4) ... 134s Selecting previously unselected package libssl3t64:s390x. 134s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51805 files and directories currently installed.) 134s Preparing to unpack .../libssl3t64_3.0.13-0ubuntu2_s390x.deb ... 134s Unpacking libssl3t64:s390x (3.0.13-0ubuntu2) ... 134s Setting up libssl3t64:s390x (3.0.13-0ubuntu2) ... 134s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51818 files and directories currently installed.) 134s Preparing to unpack .../libudev1_255.4-1ubuntu5_s390x.deb ... 134s Unpacking libudev1:s390x (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 134s Setting up libudev1:s390x (255.4-1ubuntu5) ... 134s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51818 files and directories currently installed.) 134s Preparing to unpack .../systemd_255.4-1ubuntu5_s390x.deb ... 134s Unpacking systemd (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 135s Preparing to unpack .../udev_255.4-1ubuntu5_s390x.deb ... 135s Unpacking udev (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 135s Preparing to unpack .../libsystemd0_255.4-1ubuntu5_s390x.deb ... 135s Unpacking libsystemd0:s390x (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 135s Setting up libsystemd0:s390x (255.4-1ubuntu5) ... 135s Setting up libkmod2:s390x (31+20240202-2ubuntu4) ... 135s Setting up libsystemd-shared:s390x (255.4-1ubuntu5) ... 135s Setting up systemd-dev (255.4-1ubuntu5) ... 135s Setting up systemd (255.4-1ubuntu5) ... 136s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51818 files and directories currently installed.) 136s Preparing to unpack .../systemd-sysv_255.4-1ubuntu5_s390x.deb ... 136s Unpacking systemd-sysv (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 136s Preparing to unpack .../libnss-systemd_255.4-1ubuntu5_s390x.deb ... 136s Unpacking libnss-systemd:s390x (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 136s Preparing to unpack .../libpam-systemd_255.4-1ubuntu5_s390x.deb ... 136s Unpacking libpam-systemd:s390x (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 136s Preparing to unpack .../libpam-modules-bin_1.5.3-5ubuntu3_s390x.deb ... 136s Unpacking libpam-modules-bin (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 136s Setting up libpam-modules-bin (1.5.3-5ubuntu3) ... 136s pam_namespace.service is a disabled or a static unit not running, not starting it. 136s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51818 files and directories currently installed.) 136s Preparing to unpack .../libpam-modules_1.5.3-5ubuntu3_s390x.deb ... 136s Unpacking libpam-modules:s390x (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 136s Setting up libpam-modules:s390x (1.5.3-5ubuntu3) ... 136s Installing new version of config file /etc/security/namespace.init ... 136s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51816 files and directories currently installed.) 136s Preparing to unpack .../libpam-runtime_1.5.3-5ubuntu3_all.deb ... 136s Unpacking libpam-runtime (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 136s Setting up libpam-runtime (1.5.3-5ubuntu3) ... 137s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51816 files and directories currently installed.) 137s Preparing to unpack .../0-dbus-user-session_1.14.10-4ubuntu2_s390x.deb ... 137s Unpacking dbus-user-session (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 137s Preparing to unpack .../1-libapparmor1_4.0.0-beta3-0ubuntu2_s390x.deb ... 137s Unpacking libapparmor1:s390x (4.0.0-beta3-0ubuntu2) over (4.0.0~alpha4-0ubuntu1) ... 137s Preparing to unpack .../2-libexpat1_2.6.1-2_s390x.deb ... 137s Unpacking libexpat1:s390x (2.6.1-2) over (2.6.0-1) ... 137s Preparing to unpack .../3-dbus-bin_1.14.10-4ubuntu2_s390x.deb ... 137s Unpacking dbus-bin (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 137s Preparing to unpack .../4-dbus-system-bus-common_1.14.10-4ubuntu2_all.deb ... 137s Unpacking dbus-system-bus-common (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 137s Preparing to unpack .../5-dbus_1.14.10-4ubuntu2_s390x.deb ... 137s Unpacking dbus (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 137s Preparing to unpack .../6-dbus-daemon_1.14.10-4ubuntu2_s390x.deb ... 137s Unpacking dbus-daemon (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 137s Preparing to unpack .../7-libdbus-1-3_1.14.10-4ubuntu2_s390x.deb ... 137s Unpacking libdbus-1-3:s390x (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 137s Preparing to unpack .../8-libmount1_2.39.3-9ubuntu2_s390x.deb ... 137s Unpacking libmount1:s390x (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 137s Setting up libmount1:s390x (2.39.3-9ubuntu2) ... 137s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51816 files and directories currently installed.) 137s Preparing to unpack .../libseccomp2_2.5.5-1ubuntu2_s390x.deb ... 137s Unpacking libseccomp2:s390x (2.5.5-1ubuntu2) over (2.5.5-1ubuntu1) ... 137s Setting up libseccomp2:s390x (2.5.5-1ubuntu2) ... 137s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51816 files and directories currently installed.) 137s Preparing to unpack .../libuuid1_2.39.3-9ubuntu2_s390x.deb ... 137s Unpacking libuuid1:s390x (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 137s Setting up libuuid1:s390x (2.39.3-9ubuntu2) ... 137s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51816 files and directories currently installed.) 137s Preparing to unpack .../0-libcryptsetup12_2%3a2.7.0-1ubuntu2_s390x.deb ... 137s Unpacking libcryptsetup12:s390x (2:2.7.0-1ubuntu2) over (2:2.7.0-1ubuntu1) ... 137s Preparing to unpack .../1-libfdisk1_2.39.3-9ubuntu2_s390x.deb ... 137s Unpacking libfdisk1:s390x (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 137s Preparing to unpack .../2-mount_2.39.3-9ubuntu2_s390x.deb ... 137s Unpacking mount (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 137s Preparing to unpack .../3-libdevmapper1.02.1_2%3a1.02.185-3ubuntu2_s390x.deb ... 137s Unpacking libdevmapper1.02.1:s390x (2:1.02.185-3ubuntu2) over (2:1.02.185-3ubuntu1) ... 137s Selecting previously unselected package libparted2t64:s390x. 137s Preparing to unpack .../4-libparted2t64_3.6-3.1build2_s390x.deb ... 137s Unpacking libparted2t64:s390x (3.6-3.1build2) ... 137s Preparing to unpack .../5-zlib1g_1%3a1.3.dfsg-3.1ubuntu1_s390x.deb ... 137s Unpacking zlib1g:s390x (1:1.3.dfsg-3.1ubuntu1) over (1:1.3.dfsg-3ubuntu1) ... 137s Setting up zlib1g:s390x (1:1.3.dfsg-3.1ubuntu1) ... 137s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51823 files and directories currently installed.) 137s Preparing to unpack .../libbrotli1_1.1.0-2build1_s390x.deb ... 137s Unpacking libbrotli1:s390x (1.1.0-2build1) over (1.1.0-2) ... 137s Preparing to unpack .../libcom-err2_1.47.0-2.4~exp1ubuntu2_s390x.deb ... 137s Unpacking libcom-err2:s390x (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 137s Preparing to unpack .../libnghttp2-14_1.59.0-1build1_s390x.deb ... 137s Unpacking libnghttp2-14:s390x (1.59.0-1build1) over (1.59.0-1) ... 137s Preparing to unpack .../gcc-14-base_14-20240315-1ubuntu1_s390x.deb ... 137s Unpacking gcc-14-base:s390x (14-20240315-1ubuntu1) over (14-20240303-1ubuntu1) ... 137s Setting up gcc-14-base:s390x (14-20240315-1ubuntu1) ... 137s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51823 files and directories currently installed.) 137s Preparing to unpack .../libgcc-s1_14-20240315-1ubuntu1_s390x.deb ... 137s Unpacking libgcc-s1:s390x (14-20240315-1ubuntu1) over (14-20240303-1ubuntu1) ... 137s Setting up libgcc-s1:s390x (14-20240315-1ubuntu1) ... 137s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51823 files and directories currently installed.) 137s Preparing to unpack .../libstdc++6_14-20240315-1ubuntu1_s390x.deb ... 137s Unpacking libstdc++6:s390x (14-20240315-1ubuntu1) over (14-20240303-1ubuntu1) ... 137s Setting up libstdc++6:s390x (14-20240315-1ubuntu1) ... 138s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51823 files and directories currently installed.) 138s Preparing to unpack .../dpkg_1.22.6ubuntu5_s390x.deb ... 138s Unpacking dpkg (1.22.6ubuntu5) over (1.22.4ubuntu5) ... 138s Setting up dpkg (1.22.6ubuntu5) ... 138s Setting up libpython3.12-minimal:s390x (3.12.2-4build3) ... 138s Setting up libexpat1:s390x (2.6.1-2) ... 138s Setting up python3.12-minimal (3.12.2-4build3) ... 139s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51823 files and directories currently installed.) 139s Preparing to unpack .../python3-minimal_3.12.2-0ubuntu1_s390x.deb ... 139s Unpacking python3-minimal (3.12.2-0ubuntu1) over (3.12.1-0ubuntu2) ... 139s Setting up python3-minimal (3.12.2-0ubuntu1) ... 140s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51823 files and directories currently installed.) 140s Preparing to unpack .../python3_3.12.2-0ubuntu1_s390x.deb ... 140s Unpacking python3 (3.12.2-0ubuntu1) over (3.12.1-0ubuntu2) ... 140s Preparing to unpack .../libpython3-stdlib_3.12.2-0ubuntu1_s390x.deb ... 140s Unpacking libpython3-stdlib:s390x (3.12.2-0ubuntu1) over (3.12.1-0ubuntu2) ... 140s Preparing to unpack .../libsmartcols1_2.39.3-9ubuntu2_s390x.deb ... 140s Unpacking libsmartcols1:s390x (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 140s Setting up libsmartcols1:s390x (2.39.3-9ubuntu2) ... 140s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51823 files and directories currently installed.) 140s Preparing to unpack .../0-bsdextrautils_2.39.3-9ubuntu2_s390x.deb ... 140s Unpacking bsdextrautils (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 140s Preparing to unpack .../1-groff-base_1.23.0-3build1_s390x.deb ... 140s Unpacking groff-base (1.23.0-3build1) over (1.23.0-3) ... 140s Preparing to unpack .../2-libsqlite3-0_3.45.1-1ubuntu1_s390x.deb ... 140s Unpacking libsqlite3-0:s390x (3.45.1-1ubuntu1) over (3.45.1-1) ... 140s Preparing to unpack .../3-pinentry-curses_1.2.1-3ubuntu4_s390x.deb ... 140s Unpacking pinentry-curses (1.2.1-3ubuntu4) over (1.2.1-3ubuntu1) ... 140s Preparing to unpack .../4-readline-common_8.2-4_all.deb ... 140s Unpacking readline-common (8.2-4) over (8.2-3) ... 140s Preparing to unpack .../5-libpcsclite1_2.0.3-1_s390x.deb ... 140s Unpacking libpcsclite1:s390x (2.0.3-1) over (2.0.0-1) ... 140s Preparing to unpack .../6-libproc2-0_2%3a4.0.4-4ubuntu2_s390x.deb ... 140s Unpacking libproc2-0:s390x (2:4.0.4-4ubuntu2) over (2:4.0.4-4ubuntu1) ... 140s Preparing to unpack .../7-procps_2%3a4.0.4-4ubuntu2_s390x.deb ... 140s Unpacking procps (2:4.0.4-4ubuntu2) over (2:4.0.4-4ubuntu1) ... 140s Preparing to unpack .../8-coreutils_9.4-3ubuntu3_s390x.deb ... 140s Unpacking coreutils (9.4-3ubuntu3) over (9.4-2ubuntu4) ... 141s Setting up coreutils (9.4-3ubuntu3) ... 141s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51824 files and directories currently installed.) 141s Preparing to unpack .../util-linux-extra_2.39.3-9ubuntu2_s390x.deb ... 141s Unpacking util-linux-extra (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 141s Preparing to unpack .../util-linux_2.39.3-9ubuntu2_s390x.deb ... 141s Unpacking util-linux (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 141s Setting up util-linux (2.39.3-9ubuntu2) ... 142s fstrim.service is a disabled or a static unit not running, not starting it. 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51824 files and directories currently installed.) 142s Preparing to unpack .../libxml2_2.9.14+dfsg-1.3ubuntu2_s390x.deb ... 142s Unpacking libxml2:s390x (2.9.14+dfsg-1.3ubuntu2) over (2.9.14+dfsg-1.3ubuntu1) ... 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51824 files and directories currently installed.) 142s Removing libatm1:s390x (1:2.5.1-5) ... 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51819 files and directories currently installed.) 142s Preparing to unpack .../libbpf1_1%3a1.3.0-2build1_s390x.deb ... 142s Unpacking libbpf1:s390x (1:1.3.0-2build1) over (1:1.3.0-2) ... 142s Preparing to unpack .../iproute2_6.1.0-1ubuntu5_s390x.deb ... 142s Unpacking iproute2 (6.1.0-1ubuntu5) over (6.1.0-1ubuntu2) ... 142s dpkg: libelf1:s390x: dependency problems, but removing anyway as you requested: 142s linux-headers-6.8.0-11-generic depends on libelf1 (>= 0.144). 142s 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51819 files and directories currently installed.) 142s Removing libelf1:s390x (0.190-1) ... 142s Selecting previously unselected package libelf1t64:s390x. 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51814 files and directories currently installed.) 142s Preparing to unpack .../libelf1t64_0.190-1.1build2_s390x.deb ... 142s Unpacking libelf1t64:s390x (0.190-1.1build2) ... 142s Preparing to unpack .../dhcpcd-base_1%3a10.0.6-1ubuntu2_s390x.deb ... 142s Unpacking dhcpcd-base (1:10.0.6-1ubuntu2) over (1:10.0.6-1ubuntu1) ... 142s Preparing to unpack .../file_1%3a5.45-3_s390x.deb ... 142s Unpacking file (1:5.45-3) over (1:5.45-2) ... 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51819 files and directories currently installed.) 142s Removing libmagic1:s390x (1:5.45-2) ... 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51809 files and directories currently installed.) 142s Preparing to unpack .../libmagic-mgc_1%3a5.45-3_s390x.deb ... 142s Unpacking libmagic-mgc (1:5.45-3) over (1:5.45-2) ... 142s Selecting previously unselected package libmagic1t64:s390x. 142s Preparing to unpack .../libmagic1t64_1%3a5.45-3_s390x.deb ... 142s Unpacking libmagic1t64:s390x (1:5.45-3) ... 142s Preparing to unpack .../libplymouth5_24.004.60-1ubuntu6_s390x.deb ... 142s Unpacking libplymouth5:s390x (24.004.60-1ubuntu6) over (24.004.60-1ubuntu3) ... 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51820 files and directories currently installed.) 142s Removing libpng16-16:s390x (1.6.43-1) ... 142s Selecting previously unselected package libpng16-16t64:s390x. 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51810 files and directories currently installed.) 142s Preparing to unpack .../libpng16-16t64_1.6.43-3_s390x.deb ... 142s Unpacking libpng16-16t64:s390x (1.6.43-3) ... 142s Preparing to unpack .../libtirpc-common_1.3.4+ds-1.1_all.deb ... 142s Unpacking libtirpc-common (1.3.4+ds-1.1) over (1.3.4+ds-1build1) ... 142s Preparing to unpack .../lsof_4.95.0-1build2_s390x.deb ... 142s Unpacking lsof (4.95.0-1build2) over (4.95.0-1build1) ... 142s Preparing to unpack .../libnsl2_1.3.0-3build2_s390x.deb ... 142s Unpacking libnsl2:s390x (1.3.0-3build2) over (1.3.0-3) ... 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51821 files and directories currently installed.) 142s Removing libtirpc3:s390x (1.3.4+ds-1build1) ... 142s Selecting previously unselected package libtirpc3t64:s390x. 142s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51815 files and directories currently installed.) 142s Preparing to unpack .../libtirpc3t64_1.3.4+ds-1.1_s390x.deb ... 142s Adding 'diversion of /lib/s390x-linux-gnu/libtirpc.so.3 to /lib/s390x-linux-gnu/libtirpc.so.3.usr-is-merged by libtirpc3t64' 142s Adding 'diversion of /lib/s390x-linux-gnu/libtirpc.so.3.0.0 to /lib/s390x-linux-gnu/libtirpc.so.3.0.0.usr-is-merged by libtirpc3t64' 142s Unpacking libtirpc3t64:s390x (1.3.4+ds-1.1) ... 143s Preparing to unpack .../multipath-tools_0.9.4-5ubuntu6_s390x.deb ... 143s Unpacking multipath-tools (0.9.4-5ubuntu6) over (0.9.4-5ubuntu3) ... 143s dpkg: liburcu8:s390x: dependency problems, but removing anyway as you requested: 143s xfsprogs depends on liburcu8 (>= 0.13.0). 143s 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51825 files and directories currently installed.) 143s Removing liburcu8:s390x (0.14.0-3) ... 143s Selecting previously unselected package liburcu8t64:s390x. 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51806 files and directories currently installed.) 143s Preparing to unpack .../liburcu8t64_0.14.0-3.1_s390x.deb ... 143s Unpacking liburcu8t64:s390x (0.14.0-3.1) ... 143s Preparing to unpack .../bind9-host_1%3a9.18.24-0ubuntu3_s390x.deb ... 143s Unpacking bind9-host (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 143s Preparing to unpack .../bind9-dnsutils_1%3a9.18.24-0ubuntu3_s390x.deb ... 143s Unpacking bind9-dnsutils (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 143s Preparing to unpack .../bind9-libs_1%3a9.18.24-0ubuntu3_s390x.deb ... 143s Unpacking bind9-libs:s390x (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51826 files and directories currently installed.) 143s Removing libuv1:s390x (1.48.0-1) ... 143s Selecting previously unselected package libuv1t64:s390x. 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51821 files and directories currently installed.) 143s Preparing to unpack .../libuv1t64_1.48.0-1.1_s390x.deb ... 143s Unpacking libuv1t64:s390x (1.48.0-1.1) ... 143s Preparing to unpack .../liblocale-gettext-perl_1.07-6ubuntu4_s390x.deb ... 143s Unpacking liblocale-gettext-perl (1.07-6ubuntu4) over (1.07-6build1) ... 143s Preparing to unpack .../uuid-runtime_2.39.3-9ubuntu2_s390x.deb ... 143s Unpacking uuid-runtime (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 143s Preparing to unpack .../libdebconfclient0_0.271ubuntu2_s390x.deb ... 143s Unpacking libdebconfclient0:s390x (0.271ubuntu2) over (0.271ubuntu1) ... 143s Setting up libdebconfclient0:s390x (0.271ubuntu2) ... 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51827 files and directories currently installed.) 143s Preparing to unpack .../libsemanage-common_3.5-1build4_all.deb ... 143s Unpacking libsemanage-common (3.5-1build4) over (3.5-1build2) ... 143s Setting up libsemanage-common (3.5-1build4) ... 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51827 files and directories currently installed.) 143s Preparing to unpack .../libsemanage2_3.5-1build4_s390x.deb ... 143s Unpacking libsemanage2:s390x (3.5-1build4) over (3.5-1build2) ... 143s Setting up libsemanage2:s390x (3.5-1build4) ... 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51827 files and directories currently installed.) 143s Preparing to unpack .../install-info_7.1-3build1_s390x.deb ... 143s Unpacking install-info (7.1-3build1) over (7.1-3) ... 143s Setting up install-info (7.1-3build1) ... 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 51827 files and directories currently installed.) 143s Preparing to unpack .../000-libss2_1.47.0-2.4~exp1ubuntu2_s390x.deb ... 143s Unpacking libss2:s390x (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 143s Preparing to unpack .../001-dmsetup_2%3a1.02.185-3ubuntu2_s390x.deb ... 143s Unpacking dmsetup (2:1.02.185-3ubuntu2) over (2:1.02.185-3ubuntu1) ... 143s Preparing to unpack .../002-eject_2.39.3-9ubuntu2_s390x.deb ... 143s Unpacking eject (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 144s Preparing to unpack .../003-libglib2.0-data_2.79.3-3ubuntu5_all.deb ... 144s Unpacking libglib2.0-data (2.79.3-3ubuntu5) over (2.79.2-1~ubuntu1) ... 144s Preparing to unpack .../004-libslang2_2.3.3-3build1_s390x.deb ... 144s Unpacking libslang2:s390x (2.3.3-3build1) over (2.3.3-3) ... 144s Preparing to unpack .../005-libtext-charwidth-perl_0.04-11build2_s390x.deb ... 144s Unpacking libtext-charwidth-perl:s390x (0.04-11build2) over (0.04-11build1) ... 144s Preparing to unpack .../006-libtext-iconv-perl_1.7-8build2_s390x.deb ... 144s Unpacking libtext-iconv-perl:s390x (1.7-8build2) over (1.7-8build1) ... 144s Preparing to unpack .../007-python3-yaml_6.0.1-2build1_s390x.deb ... 144s Unpacking python3-yaml (6.0.1-2build1) over (6.0.1-2) ... 144s Preparing to unpack .../008-python-apt-common_2.7.7_all.deb ... 144s Unpacking python-apt-common (2.7.7) over (2.7.6) ... 144s Preparing to unpack .../009-python3-setuptools_68.1.2-2ubuntu1_all.deb ... 144s Unpacking python3-setuptools (68.1.2-2ubuntu1) over (68.1.2-2) ... 144s Preparing to unpack .../010-python3-pkg-resources_68.1.2-2ubuntu1_all.deb ... 144s Unpacking python3-pkg-resources (68.1.2-2ubuntu1) over (68.1.2-2) ... 144s Preparing to unpack .../011-rsyslog_8.2312.0-3ubuntu7_s390x.deb ... 144s Unpacking rsyslog (8.2312.0-3ubuntu7) over (8.2312.0-3ubuntu3) ... 144s Preparing to unpack .../012-vim-tiny_2%3a9.1.0016-1ubuntu6_s390x.deb ... 144s Unpacking vim-tiny (2:9.1.0016-1ubuntu6) over (2:9.1.0016-1ubuntu2) ... 144s Preparing to unpack .../013-vim-common_2%3a9.1.0016-1ubuntu6_all.deb ... 144s Unpacking vim-common (2:9.1.0016-1ubuntu6) over (2:9.1.0016-1ubuntu2) ... 144s Selecting previously unselected package xdg-user-dirs. 144s Preparing to unpack .../014-xdg-user-dirs_0.18-1_s390x.deb ... 144s Unpacking xdg-user-dirs (0.18-1) ... 144s Preparing to unpack .../015-xxd_2%3a9.1.0016-1ubuntu6_s390x.deb ... 144s Unpacking xxd (2:9.1.0016-1ubuntu6) over (2:9.1.0016-1ubuntu2) ... 144s Preparing to unpack .../016-apparmor_4.0.0-beta3-0ubuntu2_s390x.deb ... 145s Unpacking apparmor (4.0.0-beta3-0ubuntu2) over (4.0.0~alpha4-0ubuntu1) ... 145s Preparing to unpack .../017-ftp_20230507-2build1_all.deb ... 145s Unpacking ftp (20230507-2build1) over (20230507-2) ... 145s Preparing to unpack .../018-inetutils-telnet_2%3a2.5-3ubuntu3_s390x.deb ... 145s Unpacking inetutils-telnet (2:2.5-3ubuntu3) over (2:2.5-3ubuntu1) ... 145s Preparing to unpack .../019-info_7.1-3build1_s390x.deb ... 145s Unpacking info (7.1-3build1) over (7.1-3) ... 145s Preparing to unpack .../020-libusb-1.0-0_2%3a1.0.27-1_s390x.deb ... 145s Unpacking libusb-1.0-0:s390x (2:1.0.27-1) over (2:1.0.26-1) ... 145s Preparing to unpack .../021-libxmuu1_2%3a1.1.3-3build1_s390x.deb ... 145s Unpacking libxmuu1:s390x (2:1.1.3-3build1) over (2:1.1.3-3) ... 145s Preparing to unpack .../022-lshw_02.19.git.2021.06.19.996aaad9c7-2build2_s390x.deb ... 145s Unpacking lshw (02.19.git.2021.06.19.996aaad9c7-2build2) over (02.19.git.2021.06.19.996aaad9c7-2build1) ... 145s Selecting previously unselected package manpages. 145s Preparing to unpack .../023-manpages_6.05.01-1_all.deb ... 145s Unpacking manpages (6.05.01-1) ... 145s Preparing to unpack .../024-mtr-tiny_0.95-1.1build1_s390x.deb ... 145s Unpacking mtr-tiny (0.95-1.1build1) over (0.95-1.1) ... 145s Preparing to unpack .../025-plymouth-theme-ubuntu-text_24.004.60-1ubuntu6_s390x.deb ... 145s Unpacking plymouth-theme-ubuntu-text (24.004.60-1ubuntu6) over (24.004.60-1ubuntu3) ... 145s Preparing to unpack .../026-plymouth_24.004.60-1ubuntu6_s390x.deb ... 146s Unpacking plymouth (24.004.60-1ubuntu6) over (24.004.60-1ubuntu3) ... 146s Preparing to unpack .../027-telnet_0.17+2.5-3ubuntu3_all.deb ... 146s Unpacking telnet (0.17+2.5-3ubuntu3) over (0.17+2.5-3ubuntu1) ... 146s Preparing to unpack .../028-usb.ids_2024.03.18-1_all.deb ... 146s Unpacking usb.ids (2024.03.18-1) over (2024.01.30-1) ... 146s Preparing to unpack .../029-xz-utils_5.6.0-0.2_s390x.deb ... 146s Unpacking xz-utils (5.6.0-0.2) over (5.4.5-0.3) ... 146s Preparing to unpack .../030-libctf-nobfd0_2.42-4ubuntu1_s390x.deb ... 146s Unpacking libctf-nobfd0:s390x (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 146s Preparing to unpack .../031-libctf0_2.42-4ubuntu1_s390x.deb ... 146s Unpacking libctf0:s390x (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 146s Preparing to unpack .../032-binutils-s390x-linux-gnu_2.42-4ubuntu1_s390x.deb ... 146s Unpacking binutils-s390x-linux-gnu (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 146s Preparing to unpack .../033-libbinutils_2.42-4ubuntu1_s390x.deb ... 146s Unpacking libbinutils:s390x (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 146s Preparing to unpack .../034-binutils_2.42-4ubuntu1_s390x.deb ... 146s Unpacking binutils (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 146s Preparing to unpack .../035-binutils-common_2.42-4ubuntu1_s390x.deb ... 146s Unpacking binutils-common:s390x (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 146s Preparing to unpack .../036-libsframe1_2.42-4ubuntu1_s390x.deb ... 146s Unpacking libsframe1:s390x (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 146s Selecting previously unselected package libllvm18:s390x. 146s Preparing to unpack .../037-libllvm18_1%3a18.1.2-1ubuntu2_s390x.deb ... 146s Unpacking libllvm18:s390x (1:18.1.2-1ubuntu2) ... 147s Selecting previously unselected package libclang-cpp18. 147s Preparing to unpack .../038-libclang-cpp18_1%3a18.1.2-1ubuntu2_s390x.deb ... 147s Unpacking libclang-cpp18 (1:18.1.2-1ubuntu2) ... 148s Selecting previously unselected package libbpfcc:s390x. 148s Preparing to unpack .../039-libbpfcc_0.29.1+ds-1ubuntu4_s390x.deb ... 148s Unpacking libbpfcc:s390x (0.29.1+ds-1ubuntu4) ... 148s Selecting previously unselected package python3-bpfcc. 148s Preparing to unpack .../040-python3-bpfcc_0.29.1+ds-1ubuntu4_all.deb ... 148s Unpacking python3-bpfcc (0.29.1+ds-1ubuntu4) ... 148s Selecting previously unselected package ieee-data. 148s Preparing to unpack .../041-ieee-data_20220827.1_all.deb ... 148s Unpacking ieee-data (20220827.1) ... 148s Selecting previously unselected package python3-netaddr. 148s Preparing to unpack .../042-python3-netaddr_0.8.0-2ubuntu1_all.deb ... 148s Unpacking python3-netaddr (0.8.0-2ubuntu1) ... 148s Selecting previously unselected package bpfcc-tools. 148s Preparing to unpack .../043-bpfcc-tools_0.29.1+ds-1ubuntu4_all.deb ... 148s Unpacking bpfcc-tools (0.29.1+ds-1ubuntu4) ... 148s Selecting previously unselected package libclang1-18. 148s Preparing to unpack .../044-libclang1-18_1%3a18.1.2-1ubuntu2_s390x.deb ... 148s Unpacking libclang1-18 (1:18.1.2-1ubuntu2) ... 149s Selecting previously unselected package libdw1t64:s390x. 149s Preparing to unpack .../045-libdw1t64_0.190-1.1build2_s390x.deb ... 149s Unpacking libdw1t64:s390x (0.190-1.1build2) ... 149s Selecting previously unselected package bpftrace. 149s Preparing to unpack .../046-bpftrace_0.20.2-1ubuntu1_s390x.deb ... 149s Unpacking bpftrace (0.20.2-1ubuntu1) ... 149s Preparing to unpack .../047-cryptsetup-bin_2%3a2.7.0-1ubuntu2_s390x.deb ... 149s Unpacking cryptsetup-bin (2:2.7.0-1ubuntu2) over (2:2.7.0-1ubuntu1) ... 149s Preparing to unpack .../048-dpkg-dev_1.22.6ubuntu5_all.deb ... 149s Unpacking dpkg-dev (1.22.6ubuntu5) over (1.22.4ubuntu5) ... 149s Preparing to unpack .../049-libdpkg-perl_1.22.6ubuntu5_all.deb ... 149s Unpacking libdpkg-perl (1.22.6ubuntu5) over (1.22.4ubuntu5) ... 149s Selecting previously unselected package fonts-dejavu-mono. 149s Preparing to unpack .../050-fonts-dejavu-mono_2.37-8_all.deb ... 149s Unpacking fonts-dejavu-mono (2.37-8) ... 149s Selecting previously unselected package fonts-dejavu-core. 149s Preparing to unpack .../051-fonts-dejavu-core_2.37-8_all.deb ... 149s Unpacking fonts-dejavu-core (2.37-8) ... 149s Selecting previously unselected package fontconfig-config. 149s Preparing to unpack .../052-fontconfig-config_2.15.0-1.1ubuntu1_s390x.deb ... 149s Unpacking fontconfig-config (2.15.0-1.1ubuntu1) ... 149s Preparing to unpack .../053-libprotobuf-c1_1.4.1-1ubuntu3_s390x.deb ... 149s Unpacking libprotobuf-c1:s390x (1.4.1-1ubuntu3) over (1.4.1-1ubuntu2) ... 149s Selecting previously unselected package hwdata. 149s Preparing to unpack .../054-hwdata_0.379-1_all.deb ... 149s Unpacking hwdata (0.379-1) ... 149s Preparing to unpack .../055-libibverbs1_50.0-2build1_s390x.deb ... 149s Unpacking libibverbs1:s390x (50.0-2build1) over (50.0-2) ... 149s Preparing to unpack .../056-ibverbs-providers_50.0-2build1_s390x.deb ... 149s Unpacking ibverbs-providers:s390x (50.0-2build1) over (50.0-2) ... 149s Preparing to unpack .../057-jq_1.7.1-3_s390x.deb ... 149s Unpacking jq (1.7.1-3) over (1.7.1-2) ... 149s Preparing to unpack .../058-libjq1_1.7.1-3_s390x.deb ... 149s Unpacking libjq1:s390x (1.7.1-3) over (1.7.1-2) ... 149s Selecting previously unselected package libaio1t64:s390x. 149s Preparing to unpack .../059-libaio1t64_0.3.113-6_s390x.deb ... 149s Unpacking libaio1t64:s390x (0.3.113-6) ... 149s Selecting previously unselected package libatm1t64:s390x. 149s Preparing to unpack .../060-libatm1t64_1%3a2.5.1-5.1_s390x.deb ... 149s Unpacking libatm1t64:s390x (1:2.5.1-5.1) ... 149s Selecting previously unselected package libc-dev-bin. 149s Preparing to unpack .../061-libc-dev-bin_2.39-0ubuntu6_s390x.deb ... 149s Unpacking libc-dev-bin (2.39-0ubuntu6) ... 149s Selecting previously unselected package libfreetype6:s390x. 149s Preparing to unpack .../062-libfreetype6_2.13.2+dfsg-1build2_s390x.deb ... 149s Unpacking libfreetype6:s390x (2.13.2+dfsg-1build2) ... 149s Selecting previously unselected package libfontconfig1:s390x. 149s Preparing to unpack .../063-libfontconfig1_2.15.0-1.1ubuntu1_s390x.deb ... 149s Unpacking libfontconfig1:s390x (2.15.0-1.1ubuntu1) ... 149s Selecting previously unselected package libjpeg-turbo8:s390x. 149s Preparing to unpack .../064-libjpeg-turbo8_2.1.5-2ubuntu1_s390x.deb ... 149s Unpacking libjpeg-turbo8:s390x (2.1.5-2ubuntu1) ... 149s Selecting previously unselected package libjpeg8:s390x. 149s Preparing to unpack .../065-libjpeg8_8c-2ubuntu11_s390x.deb ... 149s Unpacking libjpeg8:s390x (8c-2ubuntu11) ... 149s Selecting previously unselected package libdeflate0:s390x. 149s Preparing to unpack .../066-libdeflate0_1.19-1_s390x.deb ... 149s Unpacking libdeflate0:s390x (1.19-1) ... 149s Selecting previously unselected package libjbig0:s390x. 149s Preparing to unpack .../067-libjbig0_2.1-6.1ubuntu1_s390x.deb ... 149s Unpacking libjbig0:s390x (2.1-6.1ubuntu1) ... 149s Selecting previously unselected package libsharpyuv0:s390x. 149s Preparing to unpack .../068-libsharpyuv0_1.3.2-0.4build2_s390x.deb ... 149s Unpacking libsharpyuv0:s390x (1.3.2-0.4build2) ... 149s Selecting previously unselected package libwebp7:s390x. 149s Preparing to unpack .../069-libwebp7_1.3.2-0.4build2_s390x.deb ... 149s Unpacking libwebp7:s390x (1.3.2-0.4build2) ... 149s Selecting previously unselected package libtiff6:s390x. 149s Preparing to unpack .../070-libtiff6_4.5.1+git230720-4ubuntu1_s390x.deb ... 149s Unpacking libtiff6:s390x (4.5.1+git230720-4ubuntu1) ... 149s Selecting previously unselected package libxpm4:s390x. 149s Preparing to unpack .../071-libxpm4_1%3a3.5.17-1build1_s390x.deb ... 149s Unpacking libxpm4:s390x (1:3.5.17-1build1) ... 149s Selecting previously unselected package libgd3:s390x. 149s Preparing to unpack .../072-libgd3_2.3.3-9ubuntu3_s390x.deb ... 149s Unpacking libgd3:s390x (2.3.3-9ubuntu3) ... 149s Selecting previously unselected package libc-devtools. 150s Preparing to unpack .../073-libc-devtools_2.39-0ubuntu6_s390x.deb ... 150s Unpacking libc-devtools (2.39-0ubuntu6) ... 150s Selecting previously unselected package linux-libc-dev:s390x. 150s Preparing to unpack .../074-linux-libc-dev_6.8.0-20.20_s390x.deb ... 150s Unpacking linux-libc-dev:s390x (6.8.0-20.20) ... 150s Selecting previously unselected package libcrypt-dev:s390x. 150s Preparing to unpack .../075-libcrypt-dev_1%3a4.4.36-4_s390x.deb ... 150s Unpacking libcrypt-dev:s390x (1:4.4.36-4) ... 150s Selecting previously unselected package rpcsvc-proto. 150s Preparing to unpack .../076-rpcsvc-proto_1.4.2-0ubuntu6_s390x.deb ... 150s Unpacking rpcsvc-proto (1.4.2-0ubuntu6) ... 150s Selecting previously unselected package libc6-dev:s390x. 150s Preparing to unpack .../077-libc6-dev_2.39-0ubuntu6_s390x.deb ... 150s Unpacking libc6-dev:s390x (2.39-0ubuntu6) ... 150s Preparing to unpack .../078-libevent-core-2.1-7_2.1.12-stable-9build1_s390x.deb ... 150s Unpacking libevent-core-2.1-7:s390x (2.1.12-stable-9build1) over (2.1.12-stable-9) ... 150s Preparing to unpack .../079-libftdi1-2_1.5-6build4_s390x.deb ... 150s Unpacking libftdi1-2:s390x (1.5-6build4) over (1.5-6build3) ... 150s Preparing to unpack .../080-libldap-common_2.6.7+dfsg-1~exp1ubuntu6_all.deb ... 150s Unpacking libldap-common (2.6.7+dfsg-1~exp1ubuntu6) over (2.6.7+dfsg-1~exp1ubuntu1) ... 150s Selecting previously unselected package linux-modules-6.8.0-20-generic. 150s Preparing to unpack .../081-linux-modules-6.8.0-20-generic_6.8.0-20.20_s390x.deb ... 150s Unpacking linux-modules-6.8.0-20-generic (6.8.0-20.20) ... 150s Selecting previously unselected package linux-image-6.8.0-20-generic. 150s Preparing to unpack .../082-linux-image-6.8.0-20-generic_6.8.0-20.20_s390x.deb ... 150s Unpacking linux-image-6.8.0-20-generic (6.8.0-20.20) ... 150s Selecting previously unselected package linux-modules-extra-6.8.0-20-generic. 150s Preparing to unpack .../083-linux-modules-extra-6.8.0-20-generic_6.8.0-20.20_s390x.deb ... 150s Unpacking linux-modules-extra-6.8.0-20-generic (6.8.0-20.20) ... 150s Preparing to unpack .../084-linux-generic_6.8.0-20.20+1_s390x.deb ... 150s Unpacking linux-generic (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 150s Preparing to unpack .../085-linux-image-generic_6.8.0-20.20+1_s390x.deb ... 150s Unpacking linux-image-generic (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 150s Preparing to unpack .../086-linux-virtual_6.8.0-20.20+1_s390x.deb ... 150s Unpacking linux-virtual (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 150s Preparing to unpack .../087-linux-image-virtual_6.8.0-20.20+1_s390x.deb ... 150s Unpacking linux-image-virtual (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 151s Preparing to unpack .../088-linux-headers-virtual_6.8.0-20.20+1_s390x.deb ... 151s Unpacking linux-headers-virtual (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 151s Selecting previously unselected package linux-headers-6.8.0-20. 151s Preparing to unpack .../089-linux-headers-6.8.0-20_6.8.0-20.20_all.deb ... 151s Unpacking linux-headers-6.8.0-20 (6.8.0-20.20) ... 153s Selecting previously unselected package linux-headers-6.8.0-20-generic. 153s Preparing to unpack .../090-linux-headers-6.8.0-20-generic_6.8.0-20.20_s390x.deb ... 153s Unpacking linux-headers-6.8.0-20-generic (6.8.0-20.20) ... 154s Preparing to unpack .../091-linux-headers-generic_6.8.0-20.20+1_s390x.deb ... 154s Unpacking linux-headers-generic (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 154s Selecting previously unselected package linux-tools-common. 154s Preparing to unpack .../092-linux-tools-common_6.8.0-20.20_all.deb ... 154s Unpacking linux-tools-common (6.8.0-20.20) ... 154s Selecting previously unselected package linux-tools-6.8.0-20. 154s Preparing to unpack .../093-linux-tools-6.8.0-20_6.8.0-20.20_s390x.deb ... 154s Unpacking linux-tools-6.8.0-20 (6.8.0-20.20) ... 154s Selecting previously unselected package linux-tools-6.8.0-20-generic. 154s Preparing to unpack .../094-linux-tools-6.8.0-20-generic_6.8.0-20.20_s390x.deb ... 154s Unpacking linux-tools-6.8.0-20-generic (6.8.0-20.20) ... 154s Selecting previously unselected package manpages-dev. 154s Preparing to unpack .../095-manpages-dev_6.05.01-1_all.deb ... 154s Unpacking manpages-dev (6.05.01-1) ... 154s Preparing to unpack .../096-python3-distutils_3.12.2-3ubuntu1.1_all.deb ... 154s Unpacking python3-distutils (3.12.2-3ubuntu1.1) over (3.11.5-1) ... 154s Preparing to unpack .../097-python3-lib2to3_3.12.2-3ubuntu1.1_all.deb ... 154s Unpacking python3-lib2to3 (3.12.2-3ubuntu1.1) over (3.11.5-1) ... 154s Preparing to unpack .../098-python3-pyrsistent_0.20.0-1build1_s390x.deb ... 154s Unpacking python3-pyrsistent:s390x (0.20.0-1build1) over (0.20.0-1) ... 155s Preparing to unpack .../099-s390-tools-data_2.31.0-0ubuntu3_all.deb ... 155s Unpacking s390-tools-data (2.31.0-0ubuntu3) over (2.31.0-0ubuntu1) ... 155s Selecting previously unselected package ubuntu-kernel-accessories. 155s Preparing to unpack .../100-ubuntu-kernel-accessories_1.536build1_s390x.deb ... 155s Unpacking ubuntu-kernel-accessories (1.536build1) ... 155s Preparing to unpack .../101-kpartx_0.9.4-5ubuntu6_s390x.deb ... 155s Unpacking kpartx (0.9.4-5ubuntu6) over (0.9.4-5ubuntu3) ... 155s Setting up pinentry-curses (1.2.1-3ubuntu4) ... 155s Setting up motd-news-config (13ubuntu8) ... 155s Setting up libtext-iconv-perl:s390x (1.7-8build2) ... 155s Setting up libtext-charwidth-perl:s390x (0.04-11build2) ... 155s Setting up libsharpyuv0:s390x (1.3.2-0.4build2) ... 155s Setting up liburcu8t64:s390x (0.14.0-3.1) ... 155s Setting up tcpdump (4.99.4-3ubuntu2) ... 155s Setting up libibverbs1:s390x (50.0-2build1) ... 155s Setting up systemd-sysv (255.4-1ubuntu5) ... 155s Setting up ubuntu-kernel-accessories (1.536build1) ... 155s Setting up libapparmor1:s390x (4.0.0-beta3-0ubuntu2) ... 155s Setting up libatm1t64:s390x (1:2.5.1-5.1) ... 155s Setting up libgdbm6t64:s390x (1.23-5.1) ... 155s Setting up bsdextrautils (2.39.3-9ubuntu2) ... 155s Setting up libxpm4:s390x (1:3.5.17-1build1) ... 155s Setting up libgdbm-compat4t64:s390x (1.23-5.1) ... 155s Setting up xdg-user-dirs (0.18-1) ... 155s Setting up ibverbs-providers:s390x (50.0-2build1) ... 155s Setting up linux-headers-6.8.0-20 (6.8.0-20.20) ... 155s Setting up libmagic-mgc (1:5.45-3) ... 155s Setting up gawk (1:5.2.1-2build2) ... 155s Setting up libjq1:s390x (1.7.1-3) ... 155s Setting up manpages (6.05.01-1) ... 155s Setting up libtirpc-common (1.3.4+ds-1.1) ... 155s Setting up libbrotli1:s390x (1.1.0-2build1) ... 155s Setting up libsqlite3-0:s390x (3.45.1-1ubuntu1) ... 155s Setting up libsasl2-modules:s390x (2.1.28+dfsg1-5ubuntu1) ... 155s Setting up libuv1t64:s390x (1.48.0-1.1) ... 155s Setting up libmagic1t64:s390x (1:5.45-3) ... 155s Setting up rsyslog (8.2312.0-3ubuntu7) ... 155s info: The user `syslog' is already a member of `adm'. 156s Setting up binutils-common:s390x (2.42-4ubuntu1) ... 156s Setting up libpsl5t64:s390x (0.21.2-1.1) ... 156s Setting up libnghttp2-14:s390x (1.59.0-1build1) ... 156s Setting up libdeflate0:s390x (1.19-1) ... 156s Setting up linux-libc-dev:s390x (6.8.0-20.20) ... 156s Setting up libctf-nobfd0:s390x (2.42-4ubuntu1) ... 156s Setting up libnss-systemd:s390x (255.4-1ubuntu5) ... 156s Setting up libcom-err2:s390x (1.47.0-2.4~exp1ubuntu2) ... 156s Setting up file (1:5.45-3) ... 156s Setting up kmod (31+20240202-2ubuntu4) ... 156s Setting up lshw (02.19.git.2021.06.19.996aaad9c7-2build2) ... 156s Setting up libldap-common (2.6.7+dfsg-1~exp1ubuntu6) ... 156s Setting up libprotobuf-c1:s390x (1.4.1-1ubuntu3) ... 156s Setting up libjbig0:s390x (2.1-6.1ubuntu1) ... 156s Setting up xxd (2:9.1.0016-1ubuntu6) ... 156s Setting up libsframe1:s390x (2.42-4ubuntu1) ... 156s Setting up libelf1t64:s390x (0.190-1.1build2) ... 156s Setting up libkrb5support0:s390x (1.20.1-6ubuntu1) ... 156s Setting up libdw1t64:s390x (0.190-1.1build2) ... 156s Setting up linux-headers-6.8.0-20-generic (6.8.0-20.20) ... 156s Setting up eject (2.39.3-9ubuntu2) ... 156s Setting up apparmor (4.0.0-beta3-0ubuntu2) ... 156s Installing new version of config file /etc/apparmor.d/abstractions/authentication ... 156s Installing new version of config file /etc/apparmor.d/abstractions/crypto ... 156s Installing new version of config file /etc/apparmor.d/abstractions/kde-open5 ... 156s Installing new version of config file /etc/apparmor.d/abstractions/openssl ... 156s Installing new version of config file /etc/apparmor.d/code ... 156s Installing new version of config file /etc/apparmor.d/firefox ... 158s Reloading AppArmor profiles 158s Setting up libglib2.0-0t64:s390x (2.79.3-3ubuntu5) ... 158s No schema files found: doing nothing. 158s Setting up libglib2.0-data (2.79.3-3ubuntu5) ... 158s Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... 158s Setting up vim-common (2:9.1.0016-1ubuntu6) ... 158s Setting up libqrtr-glib0:s390x (1.2.2-1ubuntu3) ... 158s Setting up libslang2:s390x (2.3.3-3build1) ... 158s Setting up libnvme1t64 (1.8-3) ... 158s Setting up mtr-tiny (0.95-1.1build1) ... 158s Setting up librtmp1:s390x (2.4+20151223.gitfa8646d.1-2build6) ... 158s Setting up libdbus-1-3:s390x (1.14.10-4ubuntu2) ... 158s Setting up xz-utils (5.6.0-0.2) ... 158s Setting up perl-modules-5.38 (5.38.2-3.2) ... 158s Setting up libproc2-0:s390x (2:4.0.4-4ubuntu2) ... 158s Setting up libblockdev-utils3:s390x (3.1.0-1build1) ... 158s Setting up fonts-dejavu-mono (2.37-8) ... 158s Setting up libpng16-16t64:s390x (1.6.43-3) ... 158s Setting up systemd-timesyncd (255.4-1ubuntu5) ... 159s Setting up libevent-core-2.1-7:s390x (2.1.12-stable-9build1) ... 159s Setting up udev (255.4-1ubuntu5) ... 160s Setting up libss2:s390x (1.47.0-2.4~exp1ubuntu2) ... 160s Setting up usb.ids (2024.03.18-1) ... 160s Setting up sudo (1.9.15p5-3ubuntu3) ... 160s Setting up fonts-dejavu-core (2.37-8) ... 160s Setting up dhcpcd-base (1:10.0.6-1ubuntu2) ... 160s Setting up libpcsclite1:s390x (2.0.3-1) ... 160s Setting up gir1.2-glib-2.0:s390x (2.79.3-3ubuntu5) ... 160s Setting up libk5crypto3:s390x (1.20.1-6ubuntu1) ... 160s Setting up libjpeg-turbo8:s390x (2.1.5-2ubuntu1) ... 160s Setting up logsave (1.47.0-2.4~exp1ubuntu2) ... 160s Setting up libwebp7:s390x (1.3.2-0.4build2) ... 160s Setting up libfdisk1:s390x (2.39.3-9ubuntu2) ... 160s Setting up libdb5.3t64:s390x (5.3.28+dfsg2-6) ... 160s Setting up libblockdev-nvme3:s390x (3.1.0-1build1) ... 160s Setting up libdevmapper1.02.1:s390x (2:1.02.185-3ubuntu2) ... 160s Setting up libblockdev-fs3:s390x (3.1.0-1build1) ... 160s Setting up libaio1t64:s390x (0.3.113-6) ... 160s Setting up python-apt-common (2.7.7) ... 160s Setting up mount (2.39.3-9ubuntu2) ... 160s Setting up dmsetup (2:1.02.185-3ubuntu2) ... 160s Setting up uuid-runtime (2.39.3-9ubuntu2) ... 161s uuidd.service is a disabled or a static unit not running, not starting it. 161s Setting up libmm-glib0:s390x (1.23.4-0ubuntu1) ... 161s Setting up groff-base (1.23.0-3build1) ... 161s Setting up libcrypt-dev:s390x (1:4.4.36-4) ... 161s Setting up libplymouth5:s390x (24.004.60-1ubuntu6) ... 161s Setting up dbus-session-bus-common (1.14.10-4ubuntu2) ... 161s Setting up kpartx (0.9.4-5ubuntu6) ... 161s Setting up jq (1.7.1-3) ... 161s Setting up procps (2:4.0.4-4ubuntu2) ... 161s Setting up gpgconf (2.4.4-2ubuntu15) ... 161s Setting up libcryptsetup12:s390x (2:2.7.0-1ubuntu2) ... 161s Setting up libgirepository-1.0-1:s390x (1.79.1-1ubuntu6) ... 161s Setting up libjson-glib-1.0-common (1.8.0-2build1) ... 161s Setting up libkrb5-3:s390x (1.20.1-6ubuntu1) ... 161s Setting up libusb-1.0-0:s390x (2:1.0.27-1) ... 161s Setting up libperl5.38t64:s390x (5.38.2-3.2) ... 161s Setting up tnftp (20230507-2build1) ... 161s Setting up libbinutils:s390x (2.42-4ubuntu1) ... 161s Setting up dbus-system-bus-common (1.14.10-4ubuntu2) ... 161s Setting up libfido2-1:s390x (1.14.0-1build1) ... 161s Setting up libc-dev-bin (2.39-0ubuntu6) ... 161s Setting up openssl (3.0.13-0ubuntu2) ... 161s Setting up linux-modules-6.8.0-20-generic (6.8.0-20.20) ... 161s Setting up readline-common (8.2-4) ... 161s Setting up libxml2:s390x (2.9.14+dfsg-1.3ubuntu2) ... 161s Setting up libxmuu1:s390x (2:1.1.3-3build1) ... 161s Setting up dbus-bin (1.14.10-4ubuntu2) ... 161s Setting up info (7.1-3build1) ... 161s Setting up liblocale-gettext-perl (1.07-6ubuntu4) ... 161s Setting up gpg (2.4.4-2ubuntu15) ... 161s Setting up libgudev-1.0-0:s390x (1:238-3ubuntu2) ... 161s Setting up libpolkit-gobject-1-0:s390x (124-1ubuntu1) ... 161s Setting up libbpf1:s390x (1:1.3.0-2build1) ... 162s Setting up libmbim-glib4:s390x (1.31.2-0ubuntu2) ... 162s Setting up rsync (3.2.7-1build1) ... 162s rsync.service is a disabled or a static unit not running, not starting it. 162s Setting up libudisks2-0:s390x (2.10.1-6) ... 162s Setting up util-linux-extra (2.39.3-9ubuntu2) ... 162s Setting up bolt (0.9.6-2build1) ... 163s bolt.service is a disabled or a static unit not running, not starting it. 163s Setting up s390-tools-data (2.31.0-0ubuntu3) ... 163s Setting up libllvm18:s390x (1:18.1.2-1ubuntu2) ... 163s Setting up gnupg-utils (2.4.4-2ubuntu15) ... 163s Setting up initramfs-tools-bin (0.142ubuntu23) ... 163s Setting up libctf0:s390x (2.42-4ubuntu1) ... 163s Setting up libjpeg8:s390x (8c-2ubuntu11) ... 163s Setting up cryptsetup-bin (2:2.7.0-1ubuntu2) ... 163s Setting up libclang1-18 (1:18.1.2-1ubuntu2) ... 163s Setting up manpages-dev (6.05.01-1) ... 163s Setting up linux-modules-extra-6.8.0-20-generic (6.8.0-20.20) ... 163s Setting up apt-utils (2.7.14) ... 163s Setting up binutils-s390x-linux-gnu (2.42-4ubuntu1) ... 163s Setting up gpg-agent (2.4.4-2ubuntu15) ... 164s Setting up libpython3.12-stdlib:s390x (3.12.2-4build3) ... 164s Setting up libblockdev-mdraid3:s390x (3.1.0-1build1) ... 164s Setting up wget (1.21.4-1ubuntu2) ... 164s Setting up linux-image-6.8.0-20-generic (6.8.0-20.20) ... 165s I: /boot/vmlinuz is now a symlink to vmlinuz-6.8.0-20-generic 165s I: /boot/initrd.img is now a symlink to initrd.img-6.8.0-20-generic 165s Setting up libblockdev-swap3:s390x (3.1.0-1build1) ... 165s Setting up plymouth (24.004.60-1ubuntu6) ... 165s update-initramfs: Generating /boot/initrd.img-6.8.0-11-generic 165s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 169s Not invoking zipl: initrd doesn't exist yet 169s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 169s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 170s Setting up fontconfig-config (2.15.0-1.1ubuntu1) ... 170s Setting up libxmlb2:s390x (0.3.15-1build1) ... 170s Setting up python3.12 (3.12.2-4build3) ... 171s Setting up libblockdev-loop3:s390x (3.1.0-1build1) ... 171s Setting up gpgsm (2.4.4-2ubuntu15) ... 171s Setting up inetutils-telnet (2:2.5-3ubuntu3) ... 171s Setting up libreiserfscore0t64 (1:3.6.27-7.1) ... 171s Setting up e2fsprogs (1.47.0-2.4~exp1ubuntu2) ... 171s update-initramfs: deferring update (trigger activated) 172s e2scrub_all.service is a disabled or a static unit not running, not starting it. 172s Setting up libparted2t64:s390x (3.6-3.1build2) ... 172s Setting up linux-headers-generic (6.8.0-20.20+1) ... 172s Setting up dbus-daemon (1.14.10-4ubuntu2) ... 172s Setting up binutils (2.42-4ubuntu1) ... 172s Setting up libmbim-proxy (1.31.2-0ubuntu2) ... 172s Setting up vim-tiny (2:9.1.0016-1ubuntu6) ... 172s Setting up libnetplan1:s390x (1.0-1) ... 172s Setting up man-db (2.12.0-3build4) ... 172s Updating database of manual pages ... 174s man-db.service is a disabled or a static unit not running, not starting it. 174s Setting up libblockdev3:s390x (3.1.0-1build1) ... 174s Setting up fdisk (2.39.3-9ubuntu2) ... 174s Setting up multipath-tools (0.9.4-5ubuntu6) ... 175s Setting up libjson-glib-1.0-0:s390x (1.8.0-2build1) ... 175s Setting up libblockdev-part3:s390x (3.1.0-1build1) ... 175s Setting up libsasl2-modules-db:s390x (2.1.28+dfsg1-5ubuntu1) ... 175s Setting up hwdata (0.379-1) ... 175s Setting up wpasupplicant (2:2.10-21build2) ... 176s Setting up libftdi1-2:s390x (1.5-6build4) ... 176s Setting up perl (5.38.2-3.2) ... 176s Setting up plymouth-theme-ubuntu-text (24.004.60-1ubuntu6) ... 176s update-initramfs: deferring update (trigger activated) 176s Setting up libfreetype6:s390x (2.13.2+dfsg-1build2) ... 176s Setting up gir1.2-girepository-2.0:s390x (1.79.1-1ubuntu6) ... 176s Setting up dbus (1.14.10-4ubuntu2) ... 176s A reboot is required to replace the running dbus-daemon. 176s Please reboot the system when convenient. 176s Setting up shared-mime-info (2.4-1build1) ... 176s Setting up libgssapi-krb5-2:s390x (1.20.1-6ubuntu1) ... 176s Setting up ftp (20230507-2build1) ... 176s Setting up keyboxd (2.4.4-2ubuntu15) ... 177s Setting up libdpkg-perl (1.22.6ubuntu5) ... 177s Setting up libsasl2-2:s390x (2.1.28+dfsg1-5ubuntu1) ... 177s Setting up libssh-4:s390x (0.10.6-2build1) ... 177s Setting up ieee-data (20220827.1) ... 177s Setting up libtiff6:s390x (4.5.1+git230720-4ubuntu1) ... 177s Setting up libpam-systemd:s390x (255.4-1ubuntu5) ... 178s Setting up libpolkit-agent-1-0:s390x (124-1ubuntu1) ... 178s Setting up libc6-dev:s390x (2.39-0ubuntu6) ... 178s Setting up libgpgme11t64:s390x (1.18.0-4.1ubuntu3) ... 178s Setting up libfontconfig1:s390x (2.15.0-1.1ubuntu1) ... 178s Setting up linux-image-virtual (6.8.0-20.20+1) ... 178s Setting up netplan-generator (1.0-1) ... 178s Removing 'diversion of /lib/systemd/system-generators/netplan to /lib/systemd/system-generators/netplan.usr-is-merged by netplan-generator' 178s Setting up initramfs-tools-core (0.142ubuntu23) ... 178s Setting up libclang-cpp18 (1:18.1.2-1ubuntu2) ... 178s Setting up libbpfcc:s390x (0.29.1+ds-1ubuntu4) ... 178s Setting up linux-tools-common (6.8.0-20.20) ... 178s Setting up libarchive13t64:s390x (3.7.2-1.1ubuntu2) ... 178s Setting up libldap2:s390x (2.6.7+dfsg-1~exp1ubuntu6) ... 178s Setting up libpython3-stdlib:s390x (3.12.2-0ubuntu1) ... 178s Setting up systemd-resolved (255.4-1ubuntu5) ... 178s Setting up linux-image-generic (6.8.0-20.20+1) ... 178s Setting up telnet (0.17+2.5-3ubuntu3) ... 178s Setting up initramfs-tools (0.142ubuntu23) ... 178s update-initramfs: deferring update (trigger activated) 178s Setting up linux-headers-virtual (6.8.0-20.20+1) ... 178s Setting up linux-generic (6.8.0-20.20+1) ... 178s Setting up libcurl4t64:s390x (8.5.0-2ubuntu8) ... 178s Setting up bpftrace (0.20.2-1ubuntu1) ... 178s Setting up bind9-libs:s390x (1:9.18.24-0ubuntu3) ... 178s Setting up libtirpc3t64:s390x (1.3.4+ds-1.1) ... 178s Setting up iproute2 (6.1.0-1ubuntu5) ... 178s Setting up openssh-client (1:9.6p1-3ubuntu11) ... 178s Setting up libgusb2:s390x (0.4.8-1build1) ... 178s Setting up btrfs-progs (6.6.3-1.1build1) ... 178s Setting up libcurl3t64-gnutls:s390x (8.5.0-2ubuntu8) ... 178s Setting up parted (3.6-3.1build2) ... 178s Setting up libqmi-glib5:s390x (1.35.2-0ubuntu1) ... 178s Setting up linux-tools-6.8.0-20 (6.8.0-20.20) ... 178s Setting up python3 (3.12.2-0ubuntu1) ... 178s Setting up libjcat1:s390x (0.2.0-2build2) ... 178s Setting up dpkg-dev (1.22.6ubuntu5) ... 178s Setting up linux-virtual (6.8.0-20.20+1) ... 178s Setting up dirmngr (2.4.4-2ubuntu15) ... 178s Setting up dbus-user-session (1.14.10-4ubuntu2) ... 178s Setting up linux-tools-6.8.0-20-generic (6.8.0-20.20) ... 178s Setting up python3-cryptography (41.0.7-4build2) ... 179s Setting up python3-gi (3.47.0-3build1) ... 179s Setting up libgd3:s390x (2.3.3-9ubuntu3) ... 179s Setting up lsof (4.95.0-1build2) ... 179s Setting up python3-pyrsistent:s390x (0.20.0-1build1) ... 179s Setting up python3-netaddr (0.8.0-2ubuntu1) ... 179s Setting up libnsl2:s390x (1.3.0-3build2) ... 179s Setting up gnupg (2.4.4-2ubuntu15) ... 179s Setting up python3-netplan (1.0-1) ... 179s Setting up curl (8.5.0-2ubuntu8) ... 179s Setting up libvolume-key1:s390x (0.3.12-7build1) ... 179s Setting up bind9-host (1:9.18.24-0ubuntu3) ... 179s Setting up python3-lib2to3 (3.12.2-3ubuntu1.1) ... 179s Setting up python3-bpfcc (0.29.1+ds-1ubuntu4) ... 180s Setting up libc-devtools (2.39-0ubuntu6) ... 180s Setting up python3-pkg-resources (68.1.2-2ubuntu1) ... 180s Setting up python3-distutils (3.12.2-3ubuntu1.1) ... 180s python3.12: can't get files for byte-compilation 180s Setting up openssh-sftp-server (1:9.6p1-3ubuntu11) ... 180s Setting up python3-dbus (1.3.2-5build2) ... 180s Setting up python3-setuptools (68.1.2-2ubuntu1) ... 181s Setting up gpg-wks-client (2.4.4-2ubuntu15) ... 181s Setting up openssh-server (1:9.6p1-3ubuntu11) ... 181s Replacing config file /etc/ssh/sshd_config with new version 182s Created symlink /etc/systemd/system/ssh.service.requires/ssh.socket → /usr/lib/systemd/system/ssh.socket. 184s Setting up libblockdev-crypto3:s390x (3.1.0-1build1) ... 184s Setting up python3-gdbm:s390x (3.12.2-3ubuntu1.1) ... 184s Setting up python3-apt (2.7.7) ... 184s Setting up libfwupd2:s390x (1.9.15-2) ... 184s Setting up python3-yaml (6.0.1-2build1) ... 184s Setting up libqmi-proxy (1.35.2-0ubuntu1) ... 184s Setting up netplan.io (1.0-1) ... 184s Setting up bpfcc-tools (0.29.1+ds-1ubuntu4) ... 184s Setting up bind9-dnsutils (1:9.18.24-0ubuntu3) ... 184s Setting up ubuntu-pro-client (31.2.2) ... 186s Setting up fwupd (1.9.15-2) ... 187s fwupd-offline-update.service is a disabled or a static unit not running, not starting it. 187s fwupd-refresh.service is a disabled or a static unit not running, not starting it. 187s Setting up ubuntu-pro-client-l10n (31.2.2) ... 187s Setting up udisks2 (2.10.1-6) ... 188s Processing triggers for ufw (0.36.2-5) ... 188s Processing triggers for debianutils (5.17) ... 188s Processing triggers for install-info (7.1-3build1) ... 188s Processing triggers for libc-bin (2.39-0ubuntu6) ... 188s Processing triggers for linux-image-6.8.0-20-generic (6.8.0-20.20) ... 188s /etc/kernel/postinst.d/initramfs-tools: 188s update-initramfs: Generating /boot/initrd.img-6.8.0-20-generic 188s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 192s Using config file '/etc/zipl.conf' 192s Building bootmap in '/boot' 192s Adding IPL section 'ubuntu' (default) 192s Preparing boot device for LD-IPL: sda. 192s Done. 192s /etc/kernel/postinst.d/zz-zipl: 192s Using config file '/etc/zipl.conf' 192s Building bootmap in '/boot' 192s Adding IPL section 'ubuntu' (default) 192s Preparing boot device for LD-IPL: sda. 192s Done. 192s Processing triggers for initramfs-tools (0.142ubuntu23) ... 192s update-initramfs: Generating /boot/initrd.img-6.8.0-20-generic 192s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 196s Using config file '/etc/zipl.conf' 196s Building bootmap in '/boot' 196s Adding IPL section 'ubuntu' (default) 196s Preparing boot device for LD-IPL: sda. 196s Done. 198s Reading package lists... 198s Building dependency tree... 198s Reading state information... 199s The following packages will be REMOVED: 199s libaio1* libnetplan0* 199s 0 upgraded, 0 newly installed, 2 to remove and 1 not upgraded. 199s After this operation, 411 kB disk space will be freed. 199s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 81395 files and directories currently installed.) 199s Removing libaio1:s390x (0.3.113-5) ... 199s Removing libnetplan0:s390x (0.107.1-3) ... 199s Processing triggers for libc-bin (2.39-0ubuntu6) ... 200s autopkgtest [01:09:34]: rebooting testbed after setup commands that affected boot 238s autopkgtest [01:10:12]: testbed running kernel: Linux 6.8.0-20-generic #20-Ubuntu SMP Mon Mar 18 10:49:25 UTC 2024 240s autopkgtest [01:10:14]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 244s Get:1 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (dsc) [2151 B] 244s Get:2 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (tar) [2856 kB] 244s Get:3 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (diff) [16.2 kB] 244s gpgv: Signature made Fri Dec 8 09:22:23 2023 UTC 244s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 244s gpgv: issuer "merkys@debian.org" 244s gpgv: Can't check signature: No public key 244s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-2.dsc: no acceptable signature found 244s autopkgtest [01:10:18]: testing package pycifrw version 4.4.6-2 245s autopkgtest [01:10:19]: build not needed 256s autopkgtest [01:10:30]: test command1: preparing testbed 257s Reading package lists... 257s Building dependency tree... 257s Reading state information... 258s Starting pkgProblemResolver with broken count: 0 258s Starting 2 pkgProblemResolver with broken count: 0 258s Done 258s The following additional packages will be installed: 258s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 258s Suggested packages: 258s gcc gfortran python3-dev python3-pytest python-ply-doc 259s The following NEW packages will be installed: 259s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 259s python3-ply python3-pycifrw 259s 0 upgraded, 7 newly installed, 0 to remove and 1 not upgraded. 259s Need to get 8149 kB/8150 kB of archives. 259s After this operation, 34.2 MB of additional disk space will be used. 259s Get:1 /tmp/autopkgtest.zYP9Ni/1-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [712 B] 259s Get:2 http://ftpmaster.internal/ubuntu noble/main s390x libblas3 s390x 3.12.0-3 [245 kB] 259s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgfortran5 s390x 14-20240315-1ubuntu1 [600 kB] 259s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x liblapack3 s390x 3.12.0-3 [2979 kB] 260s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-numpy s390x 1:1.24.2-3ubuntu1 [4155 kB] 261s Get:6 http://ftpmaster.internal/ubuntu noble/main s390x python3-ply all 3.11-6 [46.5 kB] 261s Get:7 http://ftpmaster.internal/ubuntu noble/universe s390x python3-pycifrw s390x 4.4.6-2 [124 kB] 261s Fetched 8149 kB in 2s (3501 kB/s) 261s Selecting previously unselected package libblas3:s390x. 261s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 81386 files and directories currently installed.) 261s Preparing to unpack .../0-libblas3_3.12.0-3_s390x.deb ... 261s Unpacking libblas3:s390x (3.12.0-3) ... 261s Selecting previously unselected package libgfortran5:s390x. 261s Preparing to unpack .../1-libgfortran5_14-20240315-1ubuntu1_s390x.deb ... 261s Unpacking libgfortran5:s390x (14-20240315-1ubuntu1) ... 261s Selecting previously unselected package liblapack3:s390x. 261s Preparing to unpack .../2-liblapack3_3.12.0-3_s390x.deb ... 261s Unpacking liblapack3:s390x (3.12.0-3) ... 262s Selecting previously unselected package python3-numpy. 262s Preparing to unpack .../3-python3-numpy_1%3a1.24.2-3ubuntu1_s390x.deb ... 262s Unpacking python3-numpy (1:1.24.2-3ubuntu1) ... 262s Selecting previously unselected package python3-ply. 262s Preparing to unpack .../4-python3-ply_3.11-6_all.deb ... 262s Unpacking python3-ply (3.11-6) ... 262s Selecting previously unselected package python3-pycifrw. 262s Preparing to unpack .../5-python3-pycifrw_4.4.6-2_s390x.deb ... 262s Unpacking python3-pycifrw (4.4.6-2) ... 262s Selecting previously unselected package autopkgtest-satdep. 262s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 262s Unpacking autopkgtest-satdep (0) ... 262s Setting up python3-ply (3.11-6) ... 262s Setting up libblas3:s390x (3.12.0-3) ... 262s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 262s Setting up libgfortran5:s390x (14-20240315-1ubuntu1) ... 262s Setting up liblapack3:s390x (3.12.0-3) ... 262s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 262s Setting up python3-numpy (1:1.24.2-3ubuntu1) ... 265s Setting up python3-pycifrw (4.4.6-2) ... 266s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with 'str' literal. Did you mean "!="? 266s if do_imports is not 'No': 266s Setting up autopkgtest-satdep (0) ... 266s Processing triggers for man-db (2.12.0-3build4) ... 266s Processing triggers for libc-bin (2.39-0ubuntu6) ... 270s (Reading database ... 82421 files and directories currently installed.) 270s Removing autopkgtest-satdep (0) ... 271s autopkgtest [01:10:45]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 271s autopkgtest [01:10:45]: test command1: [----------------------- 271s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 271s if method() is not None: 271s ResourceWarning: Enable tracemalloc to get the object allocation traceback 282s .......................No folding in input string... 282s Converted 282s 12345 282s 678910 282s 282s to abc>\ 282s abc> 282s abc>12345 282s abc>678910 282s abc> 282s abc> 282s Found line folded string for prefixing... 282s Found prefix CIF> 282s "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" 282s Found prefix abc> 282s Removed indent: '12345\n678910\n\n' 282s No folding in input string... 282s Found prefix cif>< 282s Before indenting: '12345\n678910\n\n' 282s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 282s After unindent: '12345\n678910\n\n' 282s numpy data: array(1) 282s 282s loop_ 282s _item_name_1 282s _item_name#2 282s _item_%$#3 282s _address 282s _address2 282s 1 'hello' 15.462 '1 high street' 'Ecuador' 282s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 282s 3 'a space' 10804 '3 high street' 'Colombia' 282s 4 '# 4' 0.0001 '4 high st' 'Mehico' 282s _non_loop_item 'Non loop string item' 282s _number_item 15.65 282s _planet 'Saturn' 282s _satellite 'Titan' 282s _rings 'True' 282s Before: 282s 282s 282s loop_ 282s _item_name_1 282s _item_name#2 282s _item_%$#3 282s 1 'hello' 15.462 282s 2 'good_bye' -99.34 282s 3 'a space' 10804 282s 4 '# 4' 0.0001 282s _non_loop_item 'Non loop string item' 282s _number_item 15.65 282s _planet 'Saturn' 282s _satellite 'Titan' 282s _rings 'True' 282s After: 282s 282s 282s loop_ 282s _item_name_1 282s _item_%$#3 282s 1 15.462 282s 2 -99.34 282s 3 10804 282s 4 0.0001 282s _non_loop_item 'Non loop string item' 282s _number_item 15.65 282s _planet 'Saturn' 282s _satellite 'Titan' 282s _rings 'True' 282s cf.standard is None 282s ['testa', 'testb', 'testc', 'testd'] 282s Writing testa, 282s Writing testb, 282s Writing testc, 282s Writing testd, 282s All blocks output. 282s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 282s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s Not matched: [] 282s Validating block global, scope Datablock 282s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 282s Validating block ii, scope Datablock 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s cif_core.dic2.3.1 is a DDL1 dictionary 282s WARNING: ValidCifFile will be removed in the next release. 282s DDL_DIC3.11.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s ['_units.code'] 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 282s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 282s Doing full dictionary initialisation 282s Target id: _import.get 282s Found explicit loop category alias: i for import 282s Target id: _dictionary_valid.application 282s DDL_DIC3.11.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s ['_units.code'] 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 282s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 282s Doing full dictionary initialisation 282s Target id: _import.get 282s Found explicit loop category alias: i for import 282s Target id: _dictionary_valid.application 282s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 282s DDL_DIC3.11.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s ['_units.code'] 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 282s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 282s Doing full dictionary initialisation 282s Target id: _import.get 282s Found explicit loop category alias: i for import 282s Target id: _dictionary_valid.application 282s DDL_DIC3.11.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s ['_units.code'] 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 286s ...Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 286s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 286s Doing full dictionary initialisation 286s Target id: _import.get 286s Found explicit loop category alias: i for import 286s Target id: _dictionary_valid.application 286s DDL_DIC3.11.05 is a DDLm dictionary 286s Import mode All applied to following frames 286s ['_units.code'] 286s COM_VAL1.4.05 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 286s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 286s Doing full dictionary initialisation 286s Target id: _import.get 286s Found explicit loop category alias: i for import 286s Target id: _dictionary_valid.application 286s DDL_DIC3.11.05 is a DDLm dictionary 286s Import mode All applied to following frames 286s ['_units.code'] 286s COM_VAL1.4.05 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 286s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 286s Doing full dictionary initialisation 286s Target id: _import.get 286s Found explicit loop category alias: i for import 286s Target id: _dictionary_valid.application 286s CIF_CORE3.0.06 is a DDLm dictionary 286s Import mode All applied to following frames 286s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 286s TEMPL_ATTR1.4.08 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 286s COM_VAL1.4.05 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 286s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 286s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 288s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 288s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 288s CIF_CORE3.0.06 is a DDLm dictionary 288s Import mode contents applied to following frames 288s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 288s Importing following frames in mode contents 289s [('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}])] 289s TEMPL_ATTR1.4.08 is a DDLm dictionary 289s Import mode contents applied to following frames 289s [] 289s Importing following frames in mode contents 289s [] 289s Loopable cats:[] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{} 289s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 289s COM_VAL1.4.05 is a DDLm dictionary 289s Import mode contents applied to following frames 289s [] 289s Importing following frames in mode contents 289s [] 289s Loopable cats:[] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{} 289s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 289s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 289s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 289s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 292s .Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 292s CIF_CORE3.0.06 is a DDLm dictionary 292s Import mode All applied to following frames 292s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 292s TEMPL_ATTR1.4.08 is a DDLm dictionary 292s Import mode All applied to following frames 292s [] 292s Loopable cats:[] 292s Expansion list:{} 292s Expansion cat/obj values: {} 292s Keys for categories{} 292s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 292s COM_VAL1.4.05 is a DDLm dictionary 292s Import mode All applied to following frames 292s [] 292s Loopable cats:[] 292s Expansion list:{} 292s Expansion cat/obj values: {} 292s Keys for categories{} 292s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 292s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 292s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 294s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 294s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 294s CIF_CORE3.0.06 is a DDLm dictionary 294s Import mode contents applied to following frames 294s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 294s Importing following frames in mode contents 295s [('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}])] 295s TEMPL_ATTR1.4.08 is a DDLm dictionary 295s Import mode contents applied to following frames 295s [] 295s Importing following frames in mode contents 295s [] 295s Loopable cats:[] 295s Expansion list:{} 295s Expansion cat/obj values: {} 295s Keys for categories{} 295s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 295s COM_VAL1.4.05 is a DDLm dictionary 295s Import mode contents applied to following frames 295s [] 295s Importing following frames in mode contents 295s [] 295s Loopable cats:[] 295s Expansion list:{} 295s Expansion cat/obj values: {} 295s Keys for categories{} 295s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 295s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 295s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 295s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 297s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 297s CIF_MER2.4 is a DDLm dictionary 297s Import mode Full applied to following frames 297s ['pd_group'] 297s Importing following frames in mode Full 297s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 297s CIF_CORE3.0.06 is a DDLm dictionary 297s Import mode Full applied to following frames 297s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 297s Importing following frames in mode Full 297s [('_diffrn_reflns_transf_matrix.31', []), ('_atom_sites_cartn_transform.vec_1', []), ('_geom_angle.site_symmetry_3', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_refln.counts_bg_2', []), ('_geom_hbond.atom_site_label_h', []), ('_exptl_crystal_face.diffr_chi', []), ('_geom_hbond.site_symmetry_d', []), ('_reflns.limit_k_max', []), ('_atom_site_aniso.b_23', []), ('_exptl_crystal_face.diffr_kappa', []), ('_cell.angle_gamma_su', []), ('_cell.length_b_su', []), ('_atom_site.cartn_z', []), ('_cell_measurement_refln.index_h', []), ('_geom_angle.atom_site_label_3', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_site_aniso.b_13_su', []), ('_cell.angle_beta', []), ('_atom_site_aniso.b_33', []), ('_diffrn_refln.index_k', []), ('_exptl_crystal_appearance.hue', []), ('_atom_sites_cartn_transform.mat_33', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_atom_site.label_component_0', []), ('_atom_site_aniso.u_11', []), ('_geom_contact.site_symmetry_2', []), ('_geom_angle.site_symmetry_1', []), ('_atom_site.cartn_y_su', []), ('_atom_site.fract_x_su', []), ('_exptl_crystal_face.index_h', []), ('_space_group.name_h-m_ref', []), ('_geom_bond.site_symmetry_1', []), ('_atom_sites_fract_transform.vec_3', []), ('_cell.length_c', []), ('_geom_angle.site_symmetry_2', []), ('_atom_site.cartn_x_su', []), ('_atom_type.atomic_mass', []), ('_geom_hbond.site_symmetry_h', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_type.element_symbol', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_site_aniso.u_22_su', []), ('_atom_sites_cartn_transform.mat_11', []), ('_diffrn_refln.counts_net', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_site.fract_z_su', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_site_aniso.b_23_su', []), ('_geom_torsion.site_symmetry_4', []), ('_geom_hbond.atom_site_label_d', []), ('_diffrn_orient_refln.index_k', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_atom_site_aniso.u_33_su', []), ('_diffrn_standard_refln.index_h', []), ('_exptl_crystal_face.diffr_psi', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_site.cartn_z_su', []), ('_diffrn_orient_refln.angle_psi', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_orient_refln.angle_kappa', []), ('_diffrn_orient_refln.angle_omega', []), ('_diffrn_refln.angle_theta', []), ('_diffrn_refln.counts_total', []), ('_diffrn_refln.counts_bg_1', []), ('_atom_site_aniso.b_22_su', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_site.label_component_3', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site.label_component_1', []), ('_reflns.limit_l_max', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_sites_fract_transform.vec_1', []), ('_refln.index_k', []), ('_diffrn_refln.angle_phi', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_type.electron_count', []), ('_atom_type_scat.cromer_mann_b4', []), ('_geom_contact.site_symmetry_1', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_reflns_transf_matrix.23', []), ('_geom_torsion.site_symmetry_3', []), ('_diffrn_refln.counts_peak', []), ('_atom_site_aniso.u_22', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_site_aniso.u_12', []), ('_geom_contact.atom_site_label_1', []), ('_cell.angle_gamma', []), ('_diffrn_refln.angle_omega', []), ('_atom_site_aniso.u_23', []), ('_atom_sites_cartn_transform.mat_23', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_torsion.site_symmetry_1', []), ('_reflns.limit_h_max', []), ('_diffrn_reflns.limit_l_min', []), ('_diffrn_refln.angle_chi', []), ('_atom_site_aniso.b_22', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_sites_fract_transform.mat_31', []), ('_atom_type.atomic_number', []), ('_diffrn_standard_refln.index_k', []), ('_atom_site.label_component_5', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_source.target', []), ('_diffrn_orient_matrix.ub_31', []), ('_diffrn_orient_matrix.ub_23', []), ('_geom_contact.atom_site_label_2', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_site.cartn_x', []), ('_atom_sites_cartn_transform.mat_12', []), ('_geom_bond.atom_site_label_1', []), ('_refln.index_h', []), ('_exptl_crystal_face.index_l', []), ('_space_group.name_schoenflies', []), ('_diffrn_refln.angle_psi', []), ('_diffrn_refln.angle_kappa', []), ('_atom_site_aniso.b_11_su', []), ('_diffrn_reflns_transf_matrix.32', []), ('_reflns.limit_k_min', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_site_aniso.u_33', []), ('_exptl_crystal_face.index_k', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_type.radius_bond', []), ('_display_colour.blue', []), ('_atom_type_scat.cromer_mann_b1', []), ('_geom_hbond.atom_site_label_a', []), ('_diffrn_reflns_transf_matrix.22', []), ('_model_site.display_colour', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_site.fract_y', []), ('_cell.angle_alpha', []), ('_diffrn_refln.index_l', []), ('_atom_site.label_component_6', []), ('_atom_site.fract_y_su', []), ('_refln.index_l', []), ('_atom_site_aniso.u_12_su', []), ('_cell_measurement_refln.index_k', []), ('_display_colour.green', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_type.display_colour', []), ('_diffrn_orient_matrix.ub_22', []), ('_cell.length_b', []), ('_atom_sites_fract_transform.mat_11', []), ('_diffrn_orient_refln.index_l', []), ('_cell.angle_beta_su', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_orient_refln.angle_chi', []), ('_model_site.symop', []), ('_display_colour.red', []), ('_atom_site.cartn_y', []), ('_atom_site.label_component_2', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_sites_cartn_transform.mat_31', []), ('_display_colour.hue', []), ('_atom_type_scat.cromer_mann_b2', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_sites_fract_transform.mat_32', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_site_aniso.u_11_su', []), ('_atom_site_aniso.b_12', []), ('_atom_sites_cartn_transform.vec_3', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_site.fract_x', []), ('_geom_bond.site_symmetry_2', []), ('_diffrn_orient_refln.angle_phi', []), ('_geom_angle.atom_site_label_1', []), ('_diffrn_orient_refln.index_h', []), ('_atom_site_aniso.b_11', []), ('_reflns.limit_l_min', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_site_aniso.u_13', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_site_aniso.u_23_su', []), ('_diffrn_reflns_transf_matrix.21', []), ('_cell.length_c_su', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_standard_refln.index_l', []), ('_cell.angle_alpha_su', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_type_scat.cromer_mann_a2', []), ('_atom_site_aniso.b_12_su', []), ('_atom_site.label_component_4', []), ('_atom_site.fract_z', []), ('_atom_site_aniso.b_33_su', []), ('_reflns.limit_h_min', []), ('_atom_site_aniso.b_13', []), ('_cell_measurement_refln.index_l', []), ('_cell.length_a_su', []), ('_diffrn_refln.index_h', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_site.label', []), ('_diffrn_reflns.limit_h_max', []), ('_cell.length_a', [])] 300s .Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 300s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 300s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 300s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 300s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 300s Loopable cats:['pd_calc', 'refln', 'pd_block_diffractogram'] 300s Expansion list:{} 300s Expansion cat/obj values: {} 300s Keys for categories{'pd_calc': [['_pd_calc.point_id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} 301s CIF_CORE3.0.06 is a DDLm dictionary 301s Import mode All applied to following frames 301s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 301s TEMPL_ATTR1.4.08 is a DDLm dictionary 301s Import mode All applied to following frames 301s [] 301s Loopable cats:[] 301s Expansion list:{} 301s Expansion cat/obj values: {} 301s Keys for categories{} 301s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 301s COM_VAL1.4.05 is a DDLm dictionary 301s Import mode All applied to following frames 301s [] 301s Loopable cats:[] 301s Expansion list:{} 301s Expansion cat/obj values: {} 301s Keys for categories{} 301s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 301s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 301s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 304s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 304s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 304s CIF_CORE3.0.06 is a DDLm dictionary 304s Import mode contents applied to following frames 304s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 304s Importing following frames in mode contents 305s [('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}])] 305s TEMPL_ATTR1.4.08 is a DDLm dictionary 305s Import mode contents applied to following frames 305s [] 305s Importing following frames in mode contents 305s [] 305s Loopable cats:[] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{} 305s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 305s COM_VAL1.4.05 is a DDLm dictionary 305s Import mode contents applied to following frames 305s [] 305s Importing following frames in mode contents 305s [] 305s Loopable cats:[] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{} 305s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 305s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 305s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 305s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 305s ....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 305s if method() is not None: 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 307s .........Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 307s Writing Test, 307s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 307s The comma is ok if, the quotes 307s are ok 307s Writing Test, 307s All blocks output. 307s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 307s ['Real', 'Real', 'Real'] 307s ['Real', ['Integer', 'Real'], 'Real'] 307s CIF_CORE3.0.06 is a DDLm dictionary 307s Import mode All applied to following frames 307s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 307s TEMPL_ATTR1.4.08 is a DDLm dictionary 307s Import mode All applied to following frames 307s [] 307s Loopable cats:[] 307s Expansion list:{} 307s Expansion cat/obj values: {} 307s Keys for categories{} 307s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 307s COM_VAL1.4.05 is a DDLm dictionary 307s Import mode All applied to following frames 307s [] 307s Loopable cats:[] 307s Expansion list:{} 307s Expansion cat/obj values: {} 307s Keys for categories{} 307s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 307s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 307s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 308s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 308s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 308s Doing full dictionary initialisation 308s Target id: _refln.f_complex 308s Found explicit loop category alias: r for refln 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type_scat 308s Target id: _cell.vector_c 308s Target id: _display_colour.rgb 308s Found explicit loop category alias: c for display_colour 308s Target id: _cell.reciprocal_angle_alpha 308s Found explicit loop category alias: c for cell 308s Target id: _atom_sites_cartn_transform.mat_22 308s Target id: _atom_sites_cartn_transform.mat_21 308s Target id: _space_group_symop.id 308s Target id: _atom_sites_fract_transform.matrix 308s Found explicit loop category alias: a for atom_sites_fract_transform 308s Target id: _diffrn_reflns_transf_matrix.tij 308s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 308s Target id: _atom_site_aniso.matrix_u 308s Found explicit loop category alias: a for atom_site_aniso 308s Target id: _refine_diff.density_rms 308s Target id: _diffrn_orient_refln.hkl 308s Found explicit loop category alias: a for diffrn_orient_refln 308s Target id: _atom_sites_cartn_transform.mat_33 308s Target id: _atom_site_aniso.matrix_b 308s Found explicit loop category alias: a for atom_site_aniso 308s Target id: atom_type 308s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 308s typelist = list() 308s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_atom_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 308s if type not in typelist: 308s typelist = drel_runtime.aug_append(typelist,type) 308s 308s 308s 308s for type in copy(typelist): 308s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 308s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 308s 308s 308s 308s Target id: _atom_sites_fract_transform.vector 308s Found explicit loop category alias: t for atom_sites_fract_transform 308s Target id: _cell.reciprocal_length_a 308s Target id: _geom_hbond.distance_ha 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_sites_cartn_transform.vector 308s Target id: _atom_type.radius_contact 308s Target id: _diffrn_standard_refln.hkl 308s Found explicit loop category alias: d for diffrn_standard_refln 308s Target id: _cell.convert_uiso_to_uij 308s Found explicit loop category alias: c for cell 308s Target id: _cell.atomic_mass 308s Target id: _exptl_crystal.f_000 308s Target id: _refln.f_meas 308s Target id: _refln.b_meas 308s Target id: _cell.metric_tensor 308s Found explicit loop category alias: c for cell 308s Target id: _atom_sites_cartn_transform.mat_11 308s Target id: _model_site.adp_matrix_beta 308s Found explicit loop category alias: m for model_site 308s Set sub_subject to atom_site 308s Set sub_subject to space_group_symop 308s Target id: _refine_diff.density_min 308s Target id: _refln.sin_theta_over_lambda 308s Found explicit loop category alias: r for refln 308s Target id: _refine_ls.r_factor_all 308s Target id: _cell.vector_a 308s Target id: _refine_ls.f_calc_precision 308s Target id: _geom_contact.distance 308s Found explicit loop category alias: c for geom_contact 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _space_group.multiplicity 308s Target id: _cell.reciprocal_vector_a 308s Found explicit loop category alias: c for cell 308s Target id: _refln.a_meas 308s Target id: _atom_site.site_symmetry_multiplicity 308s Found explicit loop category alias: a for atom_site 308s Target id: _cell.reciprocal_angle_beta 308s Found explicit loop category alias: c for cell 308s Target id: _geom_hbond.distance_dh 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _reflns.limit_min 308s Found explicit loop category alias: t for reflns 308s Target id: _space_group_symop.r 308s Target id: _reflns_shell.d_res_limits 308s Found explicit loop category alias: s for reflns_shell 308s Target id: _refln.b_calc 308s Target id: _geom_hbond.distance_da 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_site.tensor_beta 308s Found explicit loop category alias: a for atom_site 308s Target id: _cell.orthogonal_matrix 308s Found explicit loop category alias: c for cell 308s Target id: _atom_sites_cartn_transform.matrix 308s Target id: _refln.phase_calc 308s Target id: geom_angle 308s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 308s dmin = ciffile['_geom.bond_distance_min'] 308s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for i in __loop_range1: 308s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for j in __loop_range2: 308s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 308s continue 308s 308s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 308s 308s d1 = numpy.linalg.norm( v1) 308s 308s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 308s continue 308s 308s 308s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 308s 308s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range3 = range(len(ciffile[__pycitems[0]])) 308s __loop_range3 = [a for a in __loop_range3 if a > j] 308s for k in __loop_range3: 308s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 308s continue 308s 308s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 308s 308s d2 = numpy.linalg.norm( v2) 308s 308s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 308s continue 308s 308s 308s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 308s 308s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 308s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 308s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 308s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 308s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 308s 308s 308s 308s 308s 308s 308s 308s 308s Target id: _cell.convert_uij_to_betaij 308s Found explicit loop category alias: c for cell 308s Target id: _model_site.cartn_xyz 308s Found explicit loop category alias: m for model_site 308s Target id: _atom_sites_cartn_transform.mat_23 308s Target id: _atom_site_aniso.type_symbol 308s Target id: _refln.f_calc 308s Target id: _refln.f_squared_meas 308s Target id: _refln.f_squared_meas_su 308s Target id: _atom_sites_cartn_transform.mat_32 308s Target id: geom_contact 308s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 308s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 308s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 308s 308s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for __pi2 in __loop_range2: 308s if ciffile["_model_site.symop"][__pi2]!='1_555': 308s continue 308s 308s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 308s 308s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 308s 308s label = ciffile["_model_site.label"][__pi2] 308s 308s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_space_group_symop.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range3 = range(len(ciffile[__pycitems[0]])) 308s for ns in __loop_range3: 308s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 308s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s tran = list( StarList([i,j,k])) 308s bxyz = drel_runtime.drel_add(axyz,tran) 308s 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 308s 308s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 308s 308s if dradc: 308s continue 308s 308s 308s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 308s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 308s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 308s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 308s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s Target id: _atom_type.number_in_cell 308s Found explicit loop category alias: t for atom_type 308s Target id: _atom_type_scat.cromer_mann_coeffs 308s Found explicit loop category alias: t for atom_type_scat 308s Target id: _diffrn_orient_matrix.ubij 308s Found explicit loop category alias: o for diffrn_orient_matrix 308s Target id: _atom_sites_cartn_transform.mat_12 308s Target id: _geom_bond.distance 308s Found explicit loop category alias: b for geom_bond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _cell.reciprocal_angle_gamma 308s Found explicit loop category alias: c for cell 308s Target id: geom_torsion 308s Syntax error at position 1410, line 3682 token =, value = 308s Surrounding text: .atom_site_label_1 = m1.label 308s .atom_site_label_2 *= m2.label 308s .atom_site_label_3 = m3.label 308s 308s Syntax error in method for geom_torsion; leaving as is 308s ("", 'SyntaxError()') 308s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 308s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 308s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 308s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 308s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 308s tok = call_errorfunc(self.errorfunc, errtoken, self) 308s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 308s r = errorfunc(token) 308s ^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 308s raise SyntaxError 308s None 308s Target id: _space_group_symop.t 308s Target id: _diffrn_reflns.limit_max 308s Found explicit loop category alias: t for diffrn_reflns 308s Target id: _cell.reciprocal_vector_c 308s Found explicit loop category alias: c for cell 308s Target id: _atom_sites_cartn_transform.mat_13 308s Target id: _refine_diff.density_max 308s Target id: _cell_measurement_refln.hkl 308s Found explicit loop category alias: c for cell_measurement_refln 308s Target id: _cell.reciprocal_length_c 308s Target id: _refln.a_calc 308s Target id: _refln.f_meas_su 308s Target id: _atom_type_scat.dispersion 308s Found explicit loop category alias: s for atom_type_scat 308s Target id: _space_group_symop.seitz_matrix 308s Target id: _diffrn_refln.hkl 308s Found explicit loop category alias: a for diffrn_refln 308s Target id: _atom_type_scat.dispersion_imag 308s Found explicit loop category alias: q for atom_type_scat 308s Target id: _cell.vector_b 308s Target id: _cell.reciprocal_vector_b 308s Found explicit loop category alias: c for cell 308s Target id: _geom_hbond.angle_dha 308s Found explicit loop category alias: a for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _refln.hkl 308s Found explicit loop category alias: r for refln 308s Target id: _space_group.crystal_system 308s Target id: _model_site.type_symbol 308s Target id: _model_site.fract_xyz 308s Found explicit loop category alias: m for model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _refln.d_spacing 308s Target id: _geom_angle.value 308s Found explicit loop category alias: a for geom_angle 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _diffrn_reflns.limit_min 308s Found explicit loop category alias: t for diffrn_reflns 308s Target id: _reflns.limit_max 308s Found explicit loop category alias: t for reflns 308s Target id: _atom_sites_cartn_transform.mat_31 308s Target id: _cell.reciprocal_metric_tensor 308s Found explicit loop category alias: c for cell 308s Target id: _space_group_symop.rt 308s Target id: _atom_type.key 308s Target id: _atom_site.type_symbol 308s Target id: _atom_site.fract_xyz 308s Found explicit loop category alias: a for atom_site 308s Target id: _exptl_crystal.density_diffrn 308s Target id: geom_bond 308s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 308s dmin = ciffile['_geom.bond_distance_min'] 308s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for i in __loop_range1: 308s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for j in __loop_range2: 308s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 308s continue 308s 308s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 308s 308s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 308s continue 308s 308s 308s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 308s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 308s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 308s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 308s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 308s 308s 308s 308s 308s 308s 308s Target id: _cell.volume 308s Found explicit loop category alias: c for cell 308s Target id: model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 308s atomlist = list() 308s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_atom_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 308s 308s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 308s 308s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 308s 308s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 308s 308s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 308s 308s 308s molelist = list() 308s dmin = ciffile['_geom.bond_distance_min'] 308s m = 0 308s n = 0 308s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 308s if m1!=0: 308s continue 308s 308s m = drel_runtime.aug_add(m,1) 308s 308s n = drel_runtime.aug_add(n,1) 308s 308s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 308s 308s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 308s 308s while True: 308s connect = "no" 308s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 308s if m2!=m: 308s continue 308s 308s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 308s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_space_group_symop.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for ns in __loop_range2: 308s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 308s bxyz,tran = Closest( axyz,a2,ciffile) 308s 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 308s 308s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 308s 308s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 308s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 308s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 308s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 308s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 308s def SymLat (s,ciffile): 308s if s[0]==' ': 308s v = StarList([5,5,5]) 308s 308s else: 308s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 308s 308s SymLat = numpy.subtract(v,5) 308s 308s 308s return SymLat 308s 308s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 308s def Closest (v,w,ciffile): 308s d = numpy.subtract(v,w) 308s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 308s 308s Closest = list( [drel_runtime.drel_add(v,t),t]) 308s 308s 308s return Closest 308s 308s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 308s def SymKey (s,ciffile): 308s if s=='.': 308s n = 1 308s 308s else: 308s n = int( s[0]) 308s 308s SymKey = n 308s 308s 308s return SymKey 308s 308s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 308s def AtomType (s,ciffile): 308s m = len( s) 308s n = 1 308s 308s if m>1 and s[1] not in '0123456789': 308s n = 2 308s 308s 308s if m>2 and s[2] in '+-': 308s n = 3 308s 308s 308s if m>3 and s[3] in '+-': 308s n = 4 308s 308s 308s AtomType = s[0:n] 308s 308s 308s return AtomType 308s 308s Set sub_subject to space_group_symop 308s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 308s def SymEquiv (c,x,ciffile): 308s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 308s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 308s 308s 308s return SymEquiv 308s 308s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 308s def SeitzFromJones (j,ciffile): 308s joneschrs = "123456xyz/,+- " 308s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 308s 308s axis = 0 308s 308s sign = 1 308s 308s inum = 0 308s 308s for i in range(0,numpy.subtract(len( j),1)+1,1): 308s c = j[i] 308s if c not in joneschrs: 308s print( 'illegal char in symmetry xyz') 308s 308s 308s if c==' ': 308s continue 308s 308s 308s if c==',': 308s axis = drel_runtime.aug_add(axis,1) 308s inum = 0 308s 308s sign = 1 308s 308s 308s elif c=='+': 308s sign = drel_runtime.drel_dot(+1,1) 308s 308s elif c=='-': 308s sign = drel_runtime.drel_dot(-1,1) 308s 308s elif c=='x': 308s s[axis,0] = sign 308s 308s elif c=='y': 308s s[axis,1] = sign 308s 308s elif c=='z': 308s s[axis,2] = sign 308s 308s else: 308s if inum==0: 308s m = int( c) 308s 308s if inum==1 and c!='/': 308s print( 'illegal num in symmetry xyz') 308s 308s 308s if inum==2: 308s n = int( c) 308s if n==5: 308s print( 'illegal translation in symmetry xyz') 308s 308s 308s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 308s 308s sign = 1 308s 308s 308s 308s inum = drel_runtime.aug_add(inum,1) 308s 308s 308s 308s 308s 308s SeitzFromJones = s 308s 308s 308s return SeitzFromJones 308s 308s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 308s def Symop (n,t,ciffile): 308s d = drel_runtime.drel_add(t,5) 308s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 308s 308s 308s return Symop 308s 308s _cell.volume: is_value False provide_value False value '635.3' 308s CalcOldAlias target is '635.3' 308s All recursive calls will set allow_defaults to False 308s Recursion watch: call stack: ['_cell_volume'] 308s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 308s Executing function for _cell.volume: 308s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 308s Aliases for _cell.vector_a: [] 308s Executing function for _cell.vector_a: 308s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 308s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 308s Executing function for _cell.orthogonal_matrix: 308s _cell.length_a: is_value False provide_value True value '11.520(12)' 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s Multiply 11.52 and 0.9998942911478927 308s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 308s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 308s Executing function for _cell.reciprocal_angle_gamma: 308s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 308s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 308s return numpy.matrix(input_arg),True 308s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 308s return matrix(data, dtype=dtype, copy=False) 310s ._cell.angle_alpha: is_value False provide_value True value '90.00000' 310s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 310s Multiply 6.123233995736766e-17 and -0.014539825647274367 310s _cell.angle_gamma: is_value False provide_value True value '90.00000' 310s _cell.angle_alpha: is_value False provide_value True value '90.00000' 310s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 310s Multiply 1.0 and 0.9998942911478927 310s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 310s Multiply 11.518782234023725 and 1.0 310s _cell.length_a: is_value False provide_value True value '11.520(12)' 310s Multiply -1 and 11.52 310s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 310s Multiply -11.52 and 0.9998942911478927 310s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 310s Multiply -11.518782234023725 and -1.6081226496766364e-16 310s _cell.length_b: is_value False provide_value True value '11.210(11)' 310s _cell.angle_alpha: is_value False provide_value True value '90.00000' 310s Multiply 11.21 and 1.0 310s _cell.length_a: is_value False provide_value True value '11.520(12)' 310s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 310s Multiply 11.52 and -0.014539825647274367 310s _cell.length_b: is_value False provide_value True value '11.210(11)' 310s _cell.angle_alpha: is_value False provide_value True value '90.00000' 310s Multiply 11.21 and 6.123233995736766e-17 310s _cell.length_c: is_value False provide_value True value '4.920(5)' 310s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 310s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 310s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 310s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 310s Aliases for _cell.vector_b: [] 310s Executing function for _cell.vector_b: 310s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 310s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 310s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 310s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 310s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 310s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 310s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 310s Executing function for _cell.vector_c: 310s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 310s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 310s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 310s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 310s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 310s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 310s Set _cell_volume to derived value 635.2977003095574 310s CIF_CORE3.0.06 is a DDLm dictionary 310s Import mode All applied to following frames 310s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 310s TEMPL_ATTR1.4.08 is a DDLm dictionary 310s Import mode All applied to following frames 310s [] 310s Loopable cats:[] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{} 310s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 310s COM_VAL1.4.05 is a DDLm dictionary 310s Import mode All applied to following frames 310s [] 310s Loopable cats:[] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{} 310s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 310s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 310s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 311s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 311s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 311s Doing full dictionary initialisation 311s Target id: _refln.f_complex 311s Found explicit loop category alias: r for refln 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type_scat 311s Target id: _cell.vector_c 311s Target id: _display_colour.rgb 311s Found explicit loop category alias: c for display_colour 311s Target id: _cell.reciprocal_angle_alpha 311s Found explicit loop category alias: c for cell 311s Target id: _atom_sites_cartn_transform.mat_22 311s Target id: _atom_sites_cartn_transform.mat_21 311s Target id: _space_group_symop.id 311s Target id: _atom_sites_fract_transform.matrix 311s Found explicit loop category alias: a for atom_sites_fract_transform 311s Target id: _diffrn_reflns_transf_matrix.tij 311s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 311s Target id: _atom_site_aniso.matrix_u 311s Found explicit loop category alias: a for atom_site_aniso 311s Target id: _refine_diff.density_rms 311s Target id: _diffrn_orient_refln.hkl 311s Found explicit loop category alias: a for diffrn_orient_refln 311s Target id: _atom_sites_cartn_transform.mat_33 311s Target id: _atom_site_aniso.matrix_b 311s Found explicit loop category alias: a for atom_site_aniso 311s Target id: atom_type 311s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 311s typelist = list() 311s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_atom_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 311s if type not in typelist: 311s typelist = drel_runtime.aug_append(typelist,type) 311s 311s 311s 311s for type in copy(typelist): 311s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 311s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 311s 311s 311s 311s Target id: _atom_sites_fract_transform.vector 311s Found explicit loop category alias: t for atom_sites_fract_transform 311s Target id: _cell.reciprocal_length_a 311s Target id: _geom_hbond.distance_ha 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _atom_sites_cartn_transform.vector 311s Target id: _atom_type.radius_contact 311s Target id: _diffrn_standard_refln.hkl 311s Found explicit loop category alias: d for diffrn_standard_refln 311s Target id: _cell.convert_uiso_to_uij 311s Found explicit loop category alias: c for cell 311s Target id: _cell.atomic_mass 311s Target id: _exptl_crystal.f_000 311s Target id: _refln.f_meas 311s Target id: _refln.b_meas 311s Target id: _cell.metric_tensor 311s Found explicit loop category alias: c for cell 311s Target id: _atom_sites_cartn_transform.mat_11 311s Target id: _model_site.adp_matrix_beta 311s Found explicit loop category alias: m for model_site 311s Set sub_subject to atom_site 311s Set sub_subject to space_group_symop 311s Target id: _refine_diff.density_min 311s Target id: _refln.sin_theta_over_lambda 311s Found explicit loop category alias: r for refln 311s Target id: _refine_ls.r_factor_all 311s Target id: _cell.vector_a 311s Target id: _refine_ls.f_calc_precision 311s Target id: _geom_contact.distance 311s Found explicit loop category alias: c for geom_contact 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _space_group.multiplicity 311s Target id: _cell.reciprocal_vector_a 311s Found explicit loop category alias: c for cell 311s Target id: _refln.a_meas 311s Target id: _atom_site.site_symmetry_multiplicity 311s Found explicit loop category alias: a for atom_site 311s Target id: _cell.reciprocal_angle_beta 311s Found explicit loop category alias: c for cell 311s Target id: _geom_hbond.distance_dh 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _reflns.limit_min 311s Found explicit loop category alias: t for reflns 311s Target id: _space_group_symop.r 311s Target id: _reflns_shell.d_res_limits 311s Found explicit loop category alias: s for reflns_shell 311s Target id: _refln.b_calc 311s Target id: _geom_hbond.distance_da 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _atom_site.tensor_beta 311s Found explicit loop category alias: a for atom_site 311s Target id: _cell.orthogonal_matrix 311s Found explicit loop category alias: c for cell 311s Target id: _atom_sites_cartn_transform.matrix 311s Target id: _refln.phase_calc 311s Target id: geom_angle 311s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 311s dmin = ciffile['_geom.bond_distance_min'] 311s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for i in __loop_range1: 311s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 311s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for j in __loop_range2: 311s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 311s continue 311s 311s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 311s 311s d1 = numpy.linalg.norm( v1) 311s 311s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 311s continue 311s 311s 311s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 311s 311s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range3 = range(len(ciffile[__pycitems[0]])) 311s __loop_range3 = [a for a in __loop_range3 if a > j] 311s for k in __loop_range3: 311s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 311s continue 311s 311s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 311s 311s d2 = numpy.linalg.norm( v2) 311s 311s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 311s continue 311s 311s 311s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 311s 311s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 311s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 311s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 311s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 311s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 311s 311s 311s 311s 311s 311s 311s 311s 311s Target id: _cell.convert_uij_to_betaij 311s Found explicit loop category alias: c for cell 311s Target id: _model_site.cartn_xyz 311s Found explicit loop category alias: m for model_site 311s Target id: _atom_sites_cartn_transform.mat_23 311s Target id: _atom_site_aniso.type_symbol 311s Target id: _refln.f_calc 311s Target id: _refln.f_squared_meas 311s Target id: _refln.f_squared_meas_su 311s Target id: _atom_sites_cartn_transform.mat_32 311s Target id: geom_contact 311s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 311s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 311s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 311s 311s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for __pi2 in __loop_range2: 311s if ciffile["_model_site.symop"][__pi2]!='1_555': 311s continue 311s 311s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 311s 311s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 311s 311s label = ciffile["_model_site.label"][__pi2] 311s 311s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_space_group_symop.id'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range3 = range(len(ciffile[__pycitems[0]])) 311s for ns in __loop_range3: 311s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 311s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s tran = list( StarList([i,j,k])) 311s bxyz = drel_runtime.drel_add(axyz,tran) 311s 311s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 311s 311s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 311s 311s if dradc: 311s continue 311s 311s 311s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 311s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 311s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 311s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 311s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s Target id: _atom_type.number_in_cell 311s Found explicit loop category alias: t for atom_type 311s Target id: _atom_type_scat.cromer_mann_coeffs 311s Found explicit loop category alias: t for atom_type_scat 311s Target id: _diffrn_orient_matrix.ubij 311s Found explicit loop category alias: o for diffrn_orient_matrix 311s Target id: _atom_sites_cartn_transform.mat_12 311s Target id: _geom_bond.distance 311s Found explicit loop category alias: b for geom_bond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _cell.reciprocal_angle_gamma 311s Found explicit loop category alias: c for cell 311s Target id: geom_torsion 311s Syntax error at position 1410, line 9736 token =, value = 311s Surrounding text: .atom_site_label_1 = m1.label 311s .atom_site_label_2 *= m2.label 311s .atom_site_label_3 = m3.label 311s 311s Syntax error in method for geom_torsion; leaving as is 311s ("", 'SyntaxError()') 311s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 311s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 311s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 311s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 311s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 311s tok = call_errorfunc(self.errorfunc, errtoken, self) 311s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 311s r = errorfunc(token) 311s ^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 311s raise SyntaxError 311s None 311s Target id: _space_group_symop.t 311s Target id: _diffrn_reflns.limit_max 311s Found explicit loop category alias: t for diffrn_reflns 311s Target id: _cell.reciprocal_vector_c 311s Found explicit loop category alias: c for cell 311s Target id: _atom_sites_cartn_transform.mat_13 311s Target id: _refine_diff.density_max 311s Target id: _cell_measurement_refln.hkl 311s Found explicit loop category alias: c for cell_measurement_refln 311s Target id: _cell.reciprocal_length_c 311s Target id: _refln.a_calc 311s Target id: _refln.f_meas_su 311s Target id: _atom_type_scat.dispersion 311s Found explicit loop category alias: s for atom_type_scat 311s Target id: _space_group_symop.seitz_matrix 311s Target id: _diffrn_refln.hkl 311s Found explicit loop category alias: a for diffrn_refln 311s Target id: _atom_type_scat.dispersion_imag 311s Found explicit loop category alias: q for atom_type_scat 311s Target id: _cell.vector_b 311s Target id: _cell.reciprocal_vector_b 311s Found explicit loop category alias: c for cell 311s Target id: _geom_hbond.angle_dha 311s Found explicit loop category alias: a for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _refln.hkl 311s Found explicit loop category alias: r for refln 311s Target id: _space_group.crystal_system 311s Target id: _model_site.type_symbol 311s Target id: _model_site.fract_xyz 311s Found explicit loop category alias: m for model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _refln.d_spacing 311s Target id: _geom_angle.value 311s Found explicit loop category alias: a for geom_angle 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _diffrn_reflns.limit_min 311s Found explicit loop category alias: t for diffrn_reflns 311s Target id: _reflns.limit_max 311s Found explicit loop category alias: t for reflns 311s Target id: _atom_sites_cartn_transform.mat_31 311s Target id: _cell.reciprocal_metric_tensor 311s Found explicit loop category alias: c for cell 311s Target id: _space_group_symop.rt 311s Target id: _atom_type.key 311s Target id: _atom_site.type_symbol 311s Target id: _atom_site.fract_xyz 311s Found explicit loop category alias: a for atom_site 311s Target id: _exptl_crystal.density_diffrn 311s Target id: geom_bond 311s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 311s dmin = ciffile['_geom.bond_distance_min'] 311s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for i in __loop_range1: 311s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 311s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for j in __loop_range2: 311s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 311s continue 311s 311s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 311s 311s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 311s continue 311s 311s 311s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 311s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 311s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 311s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 311s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 311s 311s 311s 311s 311s 311s 311s Target id: _cell.volume 311s Found explicit loop category alias: c for cell 311s Target id: model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type 311s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 311s atomlist = list() 311s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_atom_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 311s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 311s 311s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 311s 311s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 311s 311s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 311s 311s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 311s 311s 311s molelist = list() 311s dmin = ciffile['_geom.bond_distance_min'] 311s m = 0 311s n = 0 311s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 311s if m1!=0: 311s continue 311s 311s m = drel_runtime.aug_add(m,1) 311s 311s n = drel_runtime.aug_add(n,1) 311s 311s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 311s 311s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 311s 311s while True: 311s connect = "no" 311s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 311s if m2!=m: 311s continue 311s 311s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 311s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 311s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_space_group_symop.id'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for ns in __loop_range2: 311s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 311s bxyz,tran = Closest( axyz,a2,ciffile) 311s 311s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 311s 311s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 311s 311s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 311s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 311s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 311s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 311s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 311s def SymLat (s,ciffile): 311s if s[0]==' ': 311s v = StarList([5,5,5]) 311s 311s else: 311s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 311s 311s SymLat = numpy.subtract(v,5) 311s 311s 311s return SymLat 311s 311s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 311s def Closest (v,w,ciffile): 311s d = numpy.subtract(v,w) 311s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 311s 311s Closest = list( [drel_runtime.drel_add(v,t),t]) 311s 311s 311s return Closest 311s 311s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 311s def SymKey (s,ciffile): 311s if s=='.': 311s n = 1 311s 311s else: 311s n = int( s[0]) 311s 311s SymKey = n 311s 311s 311s return SymKey 311s 311s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 311s def AtomType (s,ciffile): 311s m = len( s) 311s n = 1 311s 311s if m>1 and s[1] not in '0123456789': 311s n = 2 311s 311s 311s if m>2 and s[2] in '+-': 311s n = 3 311s 311s 311s if m>3 and s[3] in '+-': 311s n = 4 311s 311s 311s AtomType = s[0:n] 311s 311s 311s return AtomType 311s 311s Set sub_subject to space_group_symop 311s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 311s def SymEquiv (c,x,ciffile): 311s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 311s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 311s 311s 311s return SymEquiv 311s 311s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 311s def SeitzFromJones (j,ciffile): 311s joneschrs = "123456xyz/,+- " 311s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 311s 311s axis = 0 311s 311s sign = 1 311s 311s inum = 0 311s 311s for i in range(0,numpy.subtract(len( j),1)+1,1): 311s c = j[i] 311s if c not in joneschrs: 311s print( 'illegal char in symmetry xyz') 311s 311s 311s if c==' ': 311s continue 311s 311s 311s if c==',': 311s axis = drel_runtime.aug_add(axis,1) 311s inum = 0 311s 311s sign = 1 311s 311s 311s elif c=='+': 311s sign = drel_runtime.drel_dot(+1,1) 311s 311s elif c=='-': 311s sign = drel_runtime.drel_dot(-1,1) 311s 311s elif c=='x': 311s s[axis,0] = sign 311s 311s elif c=='y': 311s s[axis,1] = sign 311s 311s elif c=='z': 311s s[axis,2] = sign 311s 311s else: 311s if inum==0: 311s m = int( c) 311s 311s if inum==1 and c!='/': 311s print( 'illegal num in symmetry xyz') 311s 311s 311s if inum==2: 311s n = int( c) 311s if n==5: 311s print( 'illegal translation in symmetry xyz') 311s 311s 311s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 311s 311s sign = 1 311s 311s 311s 311s inum = drel_runtime.aug_add(inum,1) 311s 311s 311s 311s 311s 311s SeitzFromJones = s 311s 311s 311s return SeitzFromJones 311s 311s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 311s def Symop (n,t,ciffile): 311s d = drel_runtime.drel_add(t,5) 311s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 311s 311s 311s return Symop 311s 311s All recursive calls will set allow_defaults to False 311s Recursion watch: call stack: ['model_site'] 311s Aliases for model_site: [] 311s **Tried pullbacks, obtained for MODEL {} 311s Executing function for model_site: 311s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 311s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.adp_type'] 311s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 311s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 311s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 311s Executing function for _atom_site.fract_xyz: 311s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 311s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 311s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 311s Function passed variables 0.5505 0.6374 0.1605 311s Function passed variables 0.4009 0.5162 0.229 311s Function passed variables 0.2501 0.5707 0.6014 311s Function passed variables 0.417 0.693 0.4954 311s Function passed variables 0.3145 0.6704 0.6425 311s Function passed variables 0.2789 0.7488 0.8378 311s Function passed variables 0.3417 0.8529 0.8859 311s Function passed variables 0.4445 0.8778 0.7425 311s Function passed variables 0.4797 0.7975 0.5487 311s Function passed variables 0.4549 0.6092 0.2873 311s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 311s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 311s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 311s Aliases for _atom_sites_cartn_transform.matrix: [] 311s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 311s Executing function for _atom_sites_cartn_transform.matrix: 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 311s Aliases for _atom_sites_cartn_transform.mat_11: [] 311s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 311s Executing function for _atom_sites_cartn_transform.mat_11: 311s _cell.length_a: is_value False provide_value True value '11.520(12)' 311s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 311s Multiply 11.52 and 0.9998942911478927 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 311s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 311s Executing function for _cell.reciprocal_angle_gamma: 311s _cell.angle_alpha: is_value False provide_value True value '90.00000' 311s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 311s Multiply 6.123233995736766e-17 and -0.014539825647274367 311s _cell.angle_gamma: is_value False provide_value True value '90.00000' 311s _cell.angle_alpha: is_value False provide_value True value '90.00000' 311s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 311s Multiply 1.0 and 0.9998942911478927 311s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 311s Multiply 11.518782234023725 and 1.0 311s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 311s Aliases for _atom_sites_cartn_transform.mat_12: [] 311s Executing function for _atom_sites_cartn_transform.mat_12: 311s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 311s Aliases for _atom_sites_cartn_transform.mat_13: [] 311s Executing function for _atom_sites_cartn_transform.mat_13: 311s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 311s Aliases for _atom_sites_cartn_transform.mat_21: [] 311s Executing function for _atom_sites_cartn_transform.mat_21: 311s _cell.length_a: is_value False provide_value True value '11.520(12)' 311s Multiply -1 and 11.52 311s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 311s Multiply -11.52 and 0.9998942911478927 311s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 311s Multiply -11.518782234023725 and -1.6081226496766364e-16 311s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 311s Aliases for _atom_sites_cartn_transform.mat_22: [] 311s Executing function for _atom_sites_cartn_transform.mat_22: 311s _cell.length_b: is_value False provide_value True value '11.210(11)' 311s _cell.angle_alpha: is_value False provide_value True value '90.00000' 311s Multiply 11.21 and 1.0 311s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 311s Aliases for _atom_sites_cartn_transform.mat_23: [] 311s Executing function for _atom_sites_cartn_transform.mat_23: 311s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 311s Aliases for _atom_sites_cartn_transform.mat_31: [] 311s Executing function for _atom_sites_cartn_transform.mat_31: 311s _cell.length_a: is_value False provide_value True value '11.520(12)' 311s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 311s Multiply 11.52 and -0.014539825647274367 311s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 311s Aliases for _atom_sites_cartn_transform.mat_32: [] 311s Executing function for _atom_sites_cartn_transform.mat_32: 311s _cell.length_b: is_value False provide_value True value '11.210(11)' 311s _cell.angle_alpha: is_value False provide_value True value '90.00000' 311s Multiply 11.21 and 6.123233995736766e-17 311s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 311s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 311s Aliases for _atom_sites_cartn_transform.mat_33: [] 311s Executing function for _atom_sites_cartn_transform.mat_33: 311s _cell.length_c: is_value False provide_value True value '4.920(5)' 311s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 311s Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] 311s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 311s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 311s Executing function for _atom_site.type_symbol: 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s Function passed variables 'o1' 311s Function passed variables 'o2' 311s Function passed variables 'o3' 311s Function passed variables 'c1' 311s Function passed variables 'c2' 311s Function passed variables 'c3' 311s Function passed variables 'c4' 311s Function passed variables 'c5' 311s Function passed variables 'c6' 311s Function passed variables 'c7' 311s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 311s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 311s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s Keyed packet: ['o', 0, 15.999, 12.0] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 311s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 311s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 311s Derivation of _atom_type.radius_bond failed, None returned 311s Warning: no way of deriving item model_site, allow_defaults is False 311s All recursive calls will set allow_defaults to True 311s Recursion watch: call stack: ['model_site'] 311s Aliases for model_site: [] 311s **Tried pullbacks, obtained for MODEL {} 311s Executing function for model_site: 311s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 311s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.adp_type'] 311s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s Keyed packet: ['o', 0, 15.999, 12.0] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 311s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 311s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol'] 311s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 311s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 311s Executing function for _atom_type.radius_contact: 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s Function passed variables 0.74 311s Function passed variables 0.77 311s Function passed variables 0.37 311s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.symbol'] 311s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 311s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 311s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 311s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 311s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 311s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 311s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 311s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 311s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 311s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 311s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 311s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 311s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 311s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 311s **Tried pullbacks, obtained for geom {} 311s Set _geom.bond_distance_min to derived value 0.2 311s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 311s Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 311s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 311s Set _geom.bond_distance_incr to derived value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.operation_xyz'] 311s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 311s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 311s Aliases for _space_group_symop.r: [] 311s Executing function for _space_group_symop.r: 311s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 311s Aliases for _space_group_symop.seitz_matrix: [] 311s Executing function for _space_group_symop.seitz_matrix: 311s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 311s Function passed variables '+x,+y,+z' 311s Multiply 1 and 1 311s Multiply 1 and 1 311s Multiply 1 and 1 311s Function passed variables '1/2-x,1/2+y,-z' 311s Multiply 1 and 1 311s Multiply -1 and 1 311s Multiply 1 and 1 311s Multiply 1 and 1 311s Multiply -1 and 1 311s Function passed variables '-x,-y,-z' 311s Multiply -1 and 1 311s Multiply -1 and 1 311s Multiply -1 and 1 311s Function passed variables '1/2+x,1/2-y,+z' 311s Multiply 1 and 1 311s Multiply 1 and 1 311s Multiply 1 and 1 311s Multiply -1 and 1 311s Multiply 1 and 1 311s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 311s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 311s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 311s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 311s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 311s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 311s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 311s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 311s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 311s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 311s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 311s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) 311s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 311s Aliases for _space_group_symop.t: [] 311s Executing function for _space_group_symop.t: 311s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 311s Function passed variables array([[1., 0., 0., 0.], 311s [0., 1., 0., 0.], 311s [0., 0., 1., 0.], 311s [0., 0., 0., 1.]]) 311s Function passed variables array([[-1. , 0. , 0. , 0.5], 311s [ 0. , 1. , 0. , 0.5], 311s [ 0. , 0. , -1. , 0. ], 311s [ 0. , 0. , 0. , 1. ]]) 311s Function passed variables array([[-1., 0., 0., 0.], 311s [ 0., -1., 0., 0.], 311s [ 0., 0., -1., 0.], 311s [ 0., 0., 0., 1.]]) 311s Function passed variables array([[ 1. , 0. , 0. , 0.5], 311s [ 0. , -1. , 0. , 0.5], 311s [ 0. , 0. , 1. , 0. ], 311s [ 0. , 0. , 0. , 1. ]]) 311s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 311s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 311s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 311s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 311s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[ 1., 0., 0.], 311s [ 0., -1., 0.], 311s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 311s _geom.bond_distance_incr: is_value True provide_value True value 0.2 311s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 311s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 311s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[1., 0., 0.], 311s [0., 1., 0.], 311s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 311s Multiply array([[-1., 0., 0.], 311s [ 0., 1., 0.], 311s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 311s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 311s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 311s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 311s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 311s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 312s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 312s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 312s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 312s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[ 1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 312s _geom.bond_distance_incr: is_value True provide_value True value 0.2 312s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 312s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 312s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[1., 0., 0.], 312s [0., 1., 0.], 312s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., 1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 312s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 312s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 312s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 312s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 312s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 312s Multiply array([[-1., 0., 0.], 312s [ 0., -1., 0.], 312s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 312s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 313s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 313s _geom.bond_distance_incr: is_value True provide_value True value 0.2 313s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 313s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 313s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[1., 0., 0.], 313s [0., 1., 0.], 313s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., 1., 0.], 313s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[-1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 313s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s Multiply array([[ 1., 0., 0.], 313s [ 0., -1., 0.], 313s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 313s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 313s Adding _model_site.label, found pre-existing names: [] 313s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 313s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 313s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} 313s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 313s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 313s _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} 313s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 313s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 313s _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} 313s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 313s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 313s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} 313s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 313s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 313s _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} 313s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.radius_bond'] 313s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 313s _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} 313s Adding _model_site.index, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'] 313s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 313s _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} 313s Adding _model_site.mole_index, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'] 313s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 313s _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 313s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} 313s Fixing item order for [] 313s Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} 313s **Updated block: 313s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 313s _chemical_formula.weight: is_value False provide_value False value '132.07' 313s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 313s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 313s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 313s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 313s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 313s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 313s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 313s _cell.length_a: is_value False provide_value False value '11.520(12)' 313s _cell.length_b: is_value False provide_value False value '11.210(11)' 313s _cell.length_c: is_value False provide_value False value '4.920(5)' 313s _cell.angle_alpha: is_value False provide_value False value '90.00000' 313s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 313s _cell.angle_gamma: is_value False provide_value False value '90.00000' 313s _cell.volume: is_value False provide_value False value '635.3' 313s _cell.formula_units_z: is_value False provide_value False value '4' 313s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 313s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 313s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 313s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 313s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 313s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 313s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 313s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 313s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 313s Turning [0.74, 0.77, 0.37] into string 313s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 313s Turning [1.99, 2.02, 1.62] into string 313s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 313s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 313s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 313s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 313s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 313s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 313s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 313s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 313s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 313s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 313s _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 313s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 313s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 313s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 313s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 313s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 313s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 313s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 313s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 313s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 313s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 313s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 313s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 313s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 313s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 313s Turning 90.00000000000001 into string 313s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 313s Turning 11.518782234023725 into string 313s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 313s Turning 0.0 into string 313s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 313s Turning 0.0 into string 313s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 313s Turning 1.8523614607226397e-15 into string 313s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 313s Turning 11.21 into string 313s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 313s Turning 0.0 into string 313s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 313s Turning -0.1674987914566007 into string 313s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 313s Turning 6.864145309220915e-16 into string 313s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 313s Turning 4.92 into string 313s _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s _geom.bond_distance_min: is_value True provide_value False value 0.2 313s Turning 0.2 into string 313s _geom.bond_distance_incr: is_value True provide_value False value 0.2 313s Turning 0.2 into string 313s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 313s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 313s _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 313s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 313s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 313s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 313s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 313s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 313s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 313s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 313s _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 313s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 313s 313s _chemical_formula.sum 'C7 H6 O3' 313s _chemical_formula.weight 132.07 313s _space_group.crystal_system monoclinic 313s _space_group.name_H-M_full P_1_21/a_1 313s _space_group.name_Hall -p_2yab 313s loop_ 313s _space_group_symop.operation_xyz 313s _space_group_symop.seitz_matrix 313s _space_group_symop.r 313s _space_group_symop.t 313s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 313s [0.0 1.0 0.0 0.0] 313s [0.0 0.0 1.0 0.0] 313s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 313s [0.0 1.0 0.0] 313s [0.0 0.0 1.0]] [0.0 0.0 0.0] 313s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 313s [0.0 1.0 0.0 0.5] 313s [0.0 0.0 -1.0 0.0] 313s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 313s [0.0 1.0 0.0] 313s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 313s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 313s [0.0 -1.0 0.0 0.0] 313s [0.0 0.0 -1.0 0.0] 313s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 313s [0.0 -1.0 0.0] 313s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 313s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 313s [0.0 -1.0 0.0 0.5] 313s [0.0 0.0 1.0 0.0] 313s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 313s [0.0 -1.0 0.0] 313s [0.0 0.0 1.0]] [0.5 0.5 0.0] 313s _cell.length_a 11.520(12) 313s _cell.length_b 11.210(11) 313s _cell.length_c 4.920(5) 313s _cell.angle_alpha 90.00000 313s _cell.angle_beta 90.8331(5) 313s _cell.angle_gamma 90.00000 313s _cell.volume 635.3 313s _cell.formula_units_Z 4 313s _exptl_crystal.density_diffrn 1.444 313s _exptl_crystal.density_meas 1.234 313s _diffrn_radiation.type 'Cu K\a' 313s loop_ 313s _diffrn_radiation_wavelength.id 313s _diffrn_radiation_wavelength.value 313s lambda1 1.5418 313s loop_ 313s _atom_type.symbol 313s _atom_type.oxidation_number 313s _atom_type.atomic_mass 313s _atom_type.number_in_cell 313s _atom_type.radius_bond 313s _atom_type.radius_contact 313s O 0 15.999 12 0.74 1.99 313s C 0 12.011 28 0.77 2.02 313s H 0 1.008 24 0.37 1.62 313s loop_ 313s _atom_type_scat.symbol 313s _atom_type_scat.dispersion_real 313s _atom_type_scat.dispersion_imag 313s _atom_type_scat.source 313s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 313s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 313s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 313s loop_ 313s _atom_site.label 313s _atom_site.fract_x 313s _atom_site.fract_y 313s _atom_site.fract_z 313s _atom_site.U_iso_or_equiv 313s _atom_site.adp_type 313s _atom_site.occupancy 313s _atom_site.fract_xyz 313s _atom_site.type_symbol 313s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 313s [0.5505 0.6374 0.1605] o 313s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 313s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 313s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 313s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 313s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 313s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 313s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 313s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 313s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 313s loop_ 313s _atom_site_aniso.label 313s _atom_site_aniso.U_11 313s _atom_site_aniso.U_22 313s _atom_site_aniso.U_33 313s _atom_site_aniso.U_12 313s _atom_site_aniso.U_13 313s _atom_site_aniso.U_23 313s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 313s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 313s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 313s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 313s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 313s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 313s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 313s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 313s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 313s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 313s loop_ 313s _refln.index_h 313s _refln.index_k 313s _refln.index_l 313s _refln.F_meas 313s _refln.F_calc 313s 0 0 3 26.557 23.993 313s 0 1 1 33.109 32.058 313s 1 1 1 9.008 6.604 313s _cell.reciprocal_angle_gamma 90.00000000000001 313s _atom_sites_cartn_transform.mat_11 11.518782234023725 313s _atom_sites_cartn_transform.mat_12 0.0 313s _atom_sites_cartn_transform.mat_13 0.0 313s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 313s _atom_sites_cartn_transform.mat_22 11.21 313s _atom_sites_cartn_transform.mat_23 0.0 313s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 313s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 313s _atom_sites_cartn_transform.mat_33 4.92 313s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 313s [1.8523614607226397e-15 11.21 0.0] 313s [-0.1674987914566007 6.864145309220915e-16 313s 4.92]] 313s _geom.bond_distance_min 0.2 313s _geom.bond_distance_incr 0.2 313s loop_ 313s _model_site.label 313s _model_site.symop 313s _model_site.fract_xyz 313s _model_site.Cartn_xyz 313s _model_site.radius_bond 313s _model_site.radius_contact 313s _model_site.index 313s _model_site.mole_index 313s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 313s 7.145254000000001 313s 0.6974519153031418] 0.74 1.99 313s 1 1 313s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 313s 1.3373207997663927] 0.77 2.02 2 1 313s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 313s 1.0595297345050492] 0.74 1.99 3 1 313s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 313s 2.367521003962598] 0.77 2.02 4 1 313s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 313s 3.1084216300868994] 0.77 2.02 5 1 313s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 313s 2.619254829738269] 0.77 2.02 6 1 313s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 313s 2.916996552256705] 0.74 1.99 7 1 313s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 313s 4.075260587062754] 0.77 2.02 8 1 313s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 313s 3.578646787197542] 0.77 2.02 9 1 313s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 313s 4.30139366295928] 0.77 2.02 10 1 313s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 313s 1.0595297345050492] 0.74 1.99 11 2 313s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 313s 2.916996552256705] 0.74 1.99 12 3 313s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 313s 2.367521003962598] 0.77 2.02 13 4 313s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 313s 3.1084216300868994] 0.77 2.02 14 5 313s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 313s 4.075260587062754] 0.77 2.02 15 6 313s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 313s 4.30139366295928] 0.77 2.02 16 7 313s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 313s 3.578646787197542] 0.77 2.02 17 8 313s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 313s 2.619254829738269] 0.77 2.02 18 9 313s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 316s 1.3373207997663927] 0.77 2.02 19 10 . 316s CIF_CORE3.0.06 is a DDLm dictionary 316s Import mode All applied to following frames 316s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 316s TEMPL_ATTR1.4.08 is a DDLm dictionary 316s Import mode All applied to following frames 316s [] 316s Loopable cats:[] 316s Expansion list:{} 316s Expansion cat/obj values: {} 316s Keys for categories{} 316s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 316s COM_VAL1.4.05 is a DDLm dictionary 316s Import mode All applied to following frames 316s [] 316s Loopable cats:[] 316s Expansion list:{} 316s Expansion cat/obj values: {} 316s Keys for categories{} 316s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 316s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 316s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 316s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 316s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 316s Doing full dictionary initialisation 316s Target id: _refln.f_complex 316s Found explicit loop category alias: r for refln 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type_scat 316s Target id: _cell.vector_c 316s Target id: _display_colour.rgb 316s Found explicit loop category alias: c for display_colour 316s Target id: _cell.reciprocal_angle_alpha 316s Found explicit loop category alias: c for cell 316s Target id: _atom_sites_cartn_transform.mat_22 316s Target id: _atom_sites_cartn_transform.mat_21 316s Target id: _space_group_symop.id 316s Target id: _atom_sites_fract_transform.matrix 316s Found explicit loop category alias: a for atom_sites_fract_transform 316s Target id: _diffrn_reflns_transf_matrix.tij 316s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 316s Target id: _atom_site_aniso.matrix_u 316s Found explicit loop category alias: a for atom_site_aniso 316s Target id: _refine_diff.density_rms 316s Target id: _diffrn_orient_refln.hkl 316s Found explicit loop category alias: a for diffrn_orient_refln 316s Target id: _atom_sites_cartn_transform.mat_33 316s Target id: _atom_site_aniso.matrix_b 316s Found explicit loop category alias: a for atom_site_aniso 316s Target id: atom_type 316s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 316s typelist = list() 316s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_atom_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 316s if type not in typelist: 316s typelist = drel_runtime.aug_append(typelist,type) 316s 316s 316s 316s for type in copy(typelist): 316s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 316s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 316s 316s 316s 316s Target id: _atom_sites_fract_transform.vector 316s Found explicit loop category alias: t for atom_sites_fract_transform 316s Target id: _cell.reciprocal_length_a 316s Target id: _geom_hbond.distance_ha 316s Found explicit loop category alias: g for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _atom_sites_cartn_transform.vector 316s Target id: _atom_type.radius_contact 316s Target id: _diffrn_standard_refln.hkl 316s Found explicit loop category alias: d for diffrn_standard_refln 316s Target id: _cell.convert_uiso_to_uij 316s Found explicit loop category alias: c for cell 316s Target id: _cell.atomic_mass 316s Target id: _exptl_crystal.f_000 316s Target id: _refln.f_meas 316s Target id: _refln.b_meas 316s Target id: _cell.metric_tensor 316s Found explicit loop category alias: c for cell 316s Target id: _atom_sites_cartn_transform.mat_11 316s Target id: _model_site.adp_matrix_beta 316s Found explicit loop category alias: m for model_site 316s Set sub_subject to atom_site 316s Set sub_subject to space_group_symop 316s Target id: _refine_diff.density_min 316s Target id: _refln.sin_theta_over_lambda 316s Found explicit loop category alias: r for refln 316s Target id: _refine_ls.r_factor_all 316s Target id: _cell.vector_a 316s Target id: _refine_ls.f_calc_precision 316s Target id: _geom_contact.distance 316s Found explicit loop category alias: c for geom_contact 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _space_group.multiplicity 316s Target id: _cell.reciprocal_vector_a 316s Found explicit loop category alias: c for cell 316s Target id: _refln.a_meas 316s Target id: _atom_site.site_symmetry_multiplicity 316s Found explicit loop category alias: a for atom_site 316s Target id: _cell.reciprocal_angle_beta 316s Found explicit loop category alias: c for cell 316s Target id: _geom_hbond.distance_dh 316s Found explicit loop category alias: g for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _reflns.limit_min 316s Found explicit loop category alias: t for reflns 316s Target id: _space_group_symop.r 316s Target id: _reflns_shell.d_res_limits 316s Found explicit loop category alias: s for reflns_shell 316s Target id: _refln.b_calc 316s Target id: _geom_hbond.distance_da 316s Found explicit loop category alias: g for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _atom_site.tensor_beta 316s Found explicit loop category alias: a for atom_site 316s Target id: _cell.orthogonal_matrix 316s Found explicit loop category alias: c for cell 316s Target id: _atom_sites_cartn_transform.matrix 316s Target id: _refln.phase_calc 316s Target id: geom_angle 316s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 316s dmin = ciffile['_geom.bond_distance_min'] 316s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for i in __loop_range1: 316s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for j in __loop_range2: 316s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 316s continue 316s 316s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 316s 316s d1 = numpy.linalg.norm( v1) 316s 316s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 316s continue 316s 316s 316s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 316s 316s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range3 = range(len(ciffile[__pycitems[0]])) 316s __loop_range3 = [a for a in __loop_range3 if a > j] 316s for k in __loop_range3: 316s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 316s continue 316s 316s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 316s 316s d2 = numpy.linalg.norm( v2) 316s 316s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 316s continue 316s 316s 316s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 316s 316s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 316s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 316s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 316s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 316s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 316s 316s 316s 316s 316s 316s 316s 316s 316s Target id: _cell.convert_uij_to_betaij 316s Found explicit loop category alias: c for cell 316s Target id: _model_site.cartn_xyz 316s Found explicit loop category alias: m for model_site 316s Target id: _atom_sites_cartn_transform.mat_23 316s Target id: _atom_site_aniso.type_symbol 316s Target id: _refln.f_calc 316s Target id: _refln.f_squared_meas 316s Target id: _refln.f_squared_meas_su 316s Target id: _atom_sites_cartn_transform.mat_32 316s Target id: geom_contact 316s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 316s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 316s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 316s 316s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for __pi2 in __loop_range2: 316s if ciffile["_model_site.symop"][__pi2]!='1_555': 316s continue 316s 316s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 316s 316s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 316s 316s label = ciffile["_model_site.label"][__pi2] 316s 316s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_space_group_symop.id'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range3 = range(len(ciffile[__pycitems[0]])) 316s for ns in __loop_range3: 316s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 316s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s tran = list( StarList([i,j,k])) 316s bxyz = drel_runtime.drel_add(axyz,tran) 316s 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 316s 316s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 316s 316s if dradc: 316s continue 316s 316s 316s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 316s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 316s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 316s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 316s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s Target id: _atom_type.number_in_cell 316s Found explicit loop category alias: t for atom_type 316s Target id: _atom_type_scat.cromer_mann_coeffs 316s Found explicit loop category alias: t for atom_type_scat 316s Target id: _diffrn_orient_matrix.ubij 316s Found explicit loop category alias: o for diffrn_orient_matrix 316s Target id: _atom_sites_cartn_transform.mat_12 316s Target id: _geom_bond.distance 316s Found explicit loop category alias: b for geom_bond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _cell.reciprocal_angle_gamma 316s Found explicit loop category alias: c for cell 316s Target id: geom_torsion 316s Syntax error at position 1410, line 15790 token =, value = 316s Surrounding text: .atom_site_label_1 = m1.label 316s .atom_site_label_2 *= m2.label 316s .atom_site_label_3 = m3.label 316s 316s Syntax error in method for geom_torsion; leaving as is 316s ("", 'SyntaxError()') 316s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 316s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 316s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 316s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 316s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 316s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 316s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 316s tok = call_errorfunc(self.errorfunc, errtoken, self) 316s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 316s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 316s r = errorfunc(token) 316s ^^^^^^^^^^^^^^^^ 316s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 316s raise SyntaxError 316s None 316s Target id: _space_group_symop.t 316s Target id: _diffrn_reflns.limit_max 316s Found explicit loop category alias: t for diffrn_reflns 316s Target id: _cell.reciprocal_vector_c 316s Found explicit loop category alias: c for cell 316s Target id: _atom_sites_cartn_transform.mat_13 316s Target id: _refine_diff.density_max 316s Target id: _cell_measurement_refln.hkl 316s Found explicit loop category alias: c for cell_measurement_refln 316s Target id: _cell.reciprocal_length_c 316s Target id: _refln.a_calc 316s Target id: _refln.f_meas_su 316s Target id: _atom_type_scat.dispersion 316s Found explicit loop category alias: s for atom_type_scat 316s Target id: _space_group_symop.seitz_matrix 316s Target id: _diffrn_refln.hkl 316s Found explicit loop category alias: a for diffrn_refln 316s Target id: _atom_type_scat.dispersion_imag 316s Found explicit loop category alias: q for atom_type_scat 316s Target id: _cell.vector_b 316s Target id: _cell.reciprocal_vector_b 316s Found explicit loop category alias: c for cell 316s Target id: _geom_hbond.angle_dha 316s Found explicit loop category alias: a for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _refln.hkl 316s Found explicit loop category alias: r for refln 316s Target id: _space_group.crystal_system 316s Target id: _model_site.type_symbol 316s Target id: _model_site.fract_xyz 316s Found explicit loop category alias: m for model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _refln.d_spacing 316s Target id: _geom_angle.value 316s Found explicit loop category alias: a for geom_angle 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _diffrn_reflns.limit_min 316s Found explicit loop category alias: t for diffrn_reflns 316s Target id: _reflns.limit_max 316s Found explicit loop category alias: t for reflns 316s Target id: _atom_sites_cartn_transform.mat_31 316s Target id: _cell.reciprocal_metric_tensor 316s Found explicit loop category alias: c for cell 316s Target id: _space_group_symop.rt 316s Target id: _atom_type.key 316s Target id: _atom_site.type_symbol 316s Target id: _atom_site.fract_xyz 316s Found explicit loop category alias: a for atom_site 316s Target id: _exptl_crystal.density_diffrn 316s Target id: geom_bond 316s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 316s dmin = ciffile['_geom.bond_distance_min'] 316s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for i in __loop_range1: 316s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for j in __loop_range2: 316s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 316s continue 316s 316s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 316s 316s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 316s continue 316s 316s 316s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 316s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 316s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 316s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 316s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 316s 316s 316s 316s 316s 316s 316s Target id: _cell.volume 316s Found explicit loop category alias: c for cell 316s Target id: model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 316s atomlist = list() 316s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_atom_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 316s 316s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 316s 316s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 316s 316s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 316s 316s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 316s 316s 316s molelist = list() 316s dmin = ciffile['_geom.bond_distance_min'] 316s m = 0 316s n = 0 316s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 316s if m1!=0: 316s continue 316s 316s m = drel_runtime.aug_add(m,1) 316s 316s n = drel_runtime.aug_add(n,1) 316s 316s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 316s 316s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 316s 316s while True: 316s connect = "no" 316s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 316s if m2!=m: 316s continue 316s 316s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 316s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_space_group_symop.id'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for ns in __loop_range2: 316s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 316s bxyz,tran = Closest( axyz,a2,ciffile) 316s 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 316s 316s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 316s 316s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 317s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 317s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 317s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 317s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 317s def SymLat (s,ciffile): 317s if s[0]==' ': 317s v = StarList([5,5,5]) 317s 317s else: 317s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 317s 317s SymLat = numpy.subtract(v,5) 317s 317s 317s return SymLat 317s 317s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 317s def Closest (v,w,ciffile): 317s d = numpy.subtract(v,w) 317s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 317s 317s Closest = list( [drel_runtime.drel_add(v,t),t]) 317s 317s 317s return Closest 317s 317s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 317s def SymKey (s,ciffile): 317s if s=='.': 317s n = 1 317s 317s else: 317s n = int( s[0]) 317s 317s SymKey = n 317s 317s 317s return SymKey 317s 317s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 317s def AtomType (s,ciffile): 317s m = len( s) 317s n = 1 317s 317s if m>1 and s[1] not in '0123456789': 317s n = 2 317s 317s 317s if m>2 and s[2] in '+-': 317s n = 3 317s 317s 317s if m>3 and s[3] in '+-': 317s n = 4 317s 317s 317s AtomType = s[0:n] 317s 317s 317s return AtomType 317s 317s Set sub_subject to space_group_symop 317s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 317s def SymEquiv (c,x,ciffile): 317s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 317s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 317s 317s 317s return SymEquiv 317s 317s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 317s def SeitzFromJones (j,ciffile): 317s joneschrs = "123456xyz/,+- " 317s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 317s 317s axis = 0 317s 317s sign = 1 317s 317s inum = 0 317s 317s for i in range(0,numpy.subtract(len( j),1)+1,1): 317s c = j[i] 317s if c not in joneschrs: 317s print( 'illegal char in symmetry xyz') 317s 317s 317s if c==' ': 317s continue 317s 317s 317s if c==',': 317s axis = drel_runtime.aug_add(axis,1) 317s inum = 0 317s 317s sign = 1 317s 317s 317s elif c=='+': 317s sign = drel_runtime.drel_dot(+1,1) 317s 317s elif c=='-': 317s sign = drel_runtime.drel_dot(-1,1) 317s 317s elif c=='x': 317s s[axis,0] = sign 317s 317s elif c=='y': 317s s[axis,1] = sign 317s 317s elif c=='z': 317s s[axis,2] = sign 317s 317s else: 317s if inum==0: 317s m = int( c) 317s 317s if inum==1 and c!='/': 317s print( 'illegal num in symmetry xyz') 317s 317s 317s if inum==2: 317s n = int( c) 317s if n==5: 317s print( 'illegal translation in symmetry xyz') 317s 317s 317s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 317s 317s sign = 1 317s 317s 317s 317s inum = drel_runtime.aug_add(inum,1) 317s 317s 317s 317s 317s 317s SeitzFromJones = s 317s 317s 317s return SeitzFromJones 317s 317s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 317s def Symop (n,t,ciffile): 317s d = drel_runtime.drel_add(t,5) 317s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 317s 317s 317s return Symop 317s 317s _cell.volume: is_value False provide_value False value '635.3' 317s All recursive calls will set allow_defaults to False 317s Recursion watch: call stack: ['_cell.volume'] 317s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 317s Executing function for _cell.volume: 317s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 317s Aliases for _cell.vector_a: [] 317s Executing function for _cell.vector_a: 317s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 317s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 317s Executing function for _cell.orthogonal_matrix: 317s _cell.length_a: is_value False provide_value True value '11.520(12)' 317s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 317s Multiply 11.52 and 0.9998942911478927 317s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 317s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 317s Executing function for _cell.reciprocal_angle_gamma: 317s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s ._cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply 6.123233995736766e-17 and -0.014539825647274367 319s _cell.angle_gamma: is_value False provide_value True value '90.00000' 319s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply 1.0 and 0.9998942911478927 319s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 319s Multiply 11.518782234023725 and 1.0 319s _cell.length_a: is_value False provide_value True value '11.520(12)' 319s Multiply -1 and 11.52 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply -11.52 and 0.9998942911478927 319s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 319s Multiply -11.518782234023725 and -1.6081226496766364e-16 319s _cell.length_b: is_value False provide_value True value '11.210(11)' 319s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s Multiply 11.21 and 1.0 319s _cell.length_a: is_value False provide_value True value '11.520(12)' 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply 11.52 and -0.014539825647274367 319s _cell.length_b: is_value False provide_value True value '11.210(11)' 319s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s Multiply 11.21 and 6.123233995736766e-17 319s _cell.length_c: is_value False provide_value True value '4.920(5)' 319s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 319s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 319s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 319s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 319s Aliases for _cell.vector_b: [] 319s Executing function for _cell.vector_b: 319s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 319s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 319s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 319s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 319s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 319s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 319s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 319s Executing function for _cell.vector_c: 319s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 319s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 319s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 319s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 319s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 319s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 319s Set _cell.volume to derived value 635.2977003095574 319s Result: 635.2977003095574 Target: '635.3' 319s CIF_CORE3.0.06 is a DDLm dictionary 319s Import mode All applied to following frames 319s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 319s TEMPL_ATTR1.4.08 is a DDLm dictionary 319s Import mode All applied to following frames 319s [] 319s Loopable cats:[] 319s Expansion list:{} 319s Expansion cat/obj values: {} 319s Keys for categories{} 319s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 319s COM_VAL1.4.05 is a DDLm dictionary 319s Import mode All applied to following frames 319s [] 319s Loopable cats:[] 319s Expansion list:{} 319s Expansion cat/obj values: {} 319s Keys for categories{} 319s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 319s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 319s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 319s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 319s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 319s Doing full dictionary initialisation 319s Target id: _refln.f_complex 319s Found explicit loop category alias: r for refln 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type_scat 319s Target id: _cell.vector_c 319s Target id: _display_colour.rgb 319s Found explicit loop category alias: c for display_colour 319s Target id: _cell.reciprocal_angle_alpha 319s Found explicit loop category alias: c for cell 319s Target id: _atom_sites_cartn_transform.mat_22 319s Target id: _atom_sites_cartn_transform.mat_21 319s Target id: _space_group_symop.id 319s Target id: _atom_sites_fract_transform.matrix 319s Found explicit loop category alias: a for atom_sites_fract_transform 319s Target id: _diffrn_reflns_transf_matrix.tij 319s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 319s Target id: _atom_site_aniso.matrix_u 319s Found explicit loop category alias: a for atom_site_aniso 319s Target id: _refine_diff.density_rms 319s Target id: _diffrn_orient_refln.hkl 319s Found explicit loop category alias: a for diffrn_orient_refln 319s Target id: _atom_sites_cartn_transform.mat_33 319s Target id: _atom_site_aniso.matrix_b 319s Found explicit loop category alias: a for atom_site_aniso 319s Target id: atom_type 319s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 319s typelist = list() 319s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_atom_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for __pi1 in __loop_range1: 319s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 319s if type not in typelist: 319s typelist = drel_runtime.aug_append(typelist,type) 319s 319s 319s 319s for type in copy(typelist): 319s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 319s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 319s 319s 319s 319s Target id: _atom_sites_fract_transform.vector 319s Found explicit loop category alias: t for atom_sites_fract_transform 319s Target id: _cell.reciprocal_length_a 319s Target id: _geom_hbond.distance_ha 319s Found explicit loop category alias: g for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _atom_sites_cartn_transform.vector 319s Target id: _atom_type.radius_contact 319s Target id: _diffrn_standard_refln.hkl 319s Found explicit loop category alias: d for diffrn_standard_refln 319s Target id: _cell.convert_uiso_to_uij 319s Found explicit loop category alias: c for cell 319s Target id: _cell.atomic_mass 319s Target id: _exptl_crystal.f_000 319s Target id: _refln.f_meas 319s Target id: _refln.b_meas 319s Target id: _cell.metric_tensor 319s Found explicit loop category alias: c for cell 319s Target id: _atom_sites_cartn_transform.mat_11 319s Target id: _model_site.adp_matrix_beta 319s Found explicit loop category alias: m for model_site 319s Set sub_subject to atom_site 319s Set sub_subject to space_group_symop 319s Target id: _refine_diff.density_min 319s Target id: _refln.sin_theta_over_lambda 319s Found explicit loop category alias: r for refln 319s Target id: _refine_ls.r_factor_all 319s Target id: _cell.vector_a 319s Target id: _refine_ls.f_calc_precision 319s Target id: _geom_contact.distance 319s Found explicit loop category alias: c for geom_contact 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _space_group.multiplicity 319s Target id: _cell.reciprocal_vector_a 319s Found explicit loop category alias: c for cell 319s Target id: _refln.a_meas 319s Target id: _atom_site.site_symmetry_multiplicity 319s Found explicit loop category alias: a for atom_site 319s Target id: _cell.reciprocal_angle_beta 319s Found explicit loop category alias: c for cell 319s Target id: _geom_hbond.distance_dh 319s Found explicit loop category alias: g for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _reflns.limit_min 319s Found explicit loop category alias: t for reflns 319s Target id: _space_group_symop.r 319s Target id: _reflns_shell.d_res_limits 319s Found explicit loop category alias: s for reflns_shell 319s Target id: _refln.b_calc 319s Target id: _geom_hbond.distance_da 319s Found explicit loop category alias: g for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _atom_site.tensor_beta 319s Found explicit loop category alias: a for atom_site 319s Target id: _cell.orthogonal_matrix 319s Found explicit loop category alias: c for cell 319s Target id: _atom_sites_cartn_transform.matrix 319s Target id: _refln.phase_calc 319s Target id: geom_angle 319s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 319s dmin = ciffile['_geom.bond_distance_min'] 319s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for i in __loop_range1: 319s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 319s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for j in __loop_range2: 319s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 319s continue 319s 319s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 319s 319s d1 = numpy.linalg.norm( v1) 319s 319s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 319s continue 319s 319s 319s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 319s 319s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range3 = range(len(ciffile[__pycitems[0]])) 319s __loop_range3 = [a for a in __loop_range3 if a > j] 319s for k in __loop_range3: 319s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 319s continue 319s 319s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 319s 319s d2 = numpy.linalg.norm( v2) 319s 319s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 319s continue 319s 319s 319s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 319s 319s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 319s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 319s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 319s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 319s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 319s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 319s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 319s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 319s 319s 319s 319s 319s 319s 319s 319s 319s Target id: _cell.convert_uij_to_betaij 319s Found explicit loop category alias: c for cell 319s Target id: _model_site.cartn_xyz 319s Found explicit loop category alias: m for model_site 319s Target id: _atom_sites_cartn_transform.mat_23 319s Target id: _atom_site_aniso.type_symbol 319s Target id: _refln.f_calc 319s Target id: _refln.f_squared_meas 319s Target id: _refln.f_squared_meas_su 319s Target id: _atom_sites_cartn_transform.mat_32 319s Target id: geom_contact 319s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 319s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for __pi1 in __loop_range1: 319s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 319s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 319s 319s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for __pi2 in __loop_range2: 319s if ciffile["_model_site.symop"][__pi2]!='1_555': 319s continue 319s 319s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 319s 319s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 319s 319s label = ciffile["_model_site.label"][__pi2] 319s 319s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_space_group_symop.id'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range3 = range(len(ciffile[__pycitems[0]])) 319s for ns in __loop_range3: 319s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 319s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 319s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 319s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 319s tran = list( StarList([i,j,k])) 319s bxyz = drel_runtime.drel_add(axyz,tran) 319s 319s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 319s 319s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 319s 319s if dradc: 319s continue 319s 319s 319s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 319s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 319s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 319s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 319s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s Target id: _atom_type.number_in_cell 319s Found explicit loop category alias: t for atom_type 319s Target id: _atom_type_scat.cromer_mann_coeffs 319s Found explicit loop category alias: t for atom_type_scat 319s Target id: _diffrn_orient_matrix.ubij 319s Found explicit loop category alias: o for diffrn_orient_matrix 319s Target id: _atom_sites_cartn_transform.mat_12 319s Target id: _geom_bond.distance 319s Found explicit loop category alias: b for geom_bond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _cell.reciprocal_angle_gamma 319s Found explicit loop category alias: c for cell 319s Target id: geom_torsion 319s Syntax error at position 1410, line 21844 token =, value = 319s Surrounding text: .atom_site_label_1 = m1.label 319s .atom_site_label_2 *= m2.label 319s .atom_site_label_3 = m3.label 319s 319s Syntax error in method for geom_torsion; leaving as is 319s ("", 'SyntaxError()') 319s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 319s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 319s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 319s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 319s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 319s tok = call_errorfunc(self.errorfunc, errtoken, self) 319s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 319s r = errorfunc(token) 319s ^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 319s raise SyntaxError 319s None 319s Target id: _space_group_symop.t 319s Target id: _diffrn_reflns.limit_max 319s Found explicit loop category alias: t for diffrn_reflns 319s Target id: _cell.reciprocal_vector_c 319s Found explicit loop category alias: c for cell 319s Target id: _atom_sites_cartn_transform.mat_13 319s Target id: _refine_diff.density_max 319s Target id: _cell_measurement_refln.hkl 319s Found explicit loop category alias: c for cell_measurement_refln 319s Target id: _cell.reciprocal_length_c 319s Target id: _refln.a_calc 319s Target id: _refln.f_meas_su 319s Target id: _atom_type_scat.dispersion 319s Found explicit loop category alias: s for atom_type_scat 319s Target id: _space_group_symop.seitz_matrix 319s Target id: _diffrn_refln.hkl 319s Found explicit loop category alias: a for diffrn_refln 319s Target id: _atom_type_scat.dispersion_imag 319s Found explicit loop category alias: q for atom_type_scat 319s Target id: _cell.vector_b 319s Target id: _cell.reciprocal_vector_b 319s Found explicit loop category alias: c for cell 319s Target id: _geom_hbond.angle_dha 319s Found explicit loop category alias: a for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _refln.hkl 319s Found explicit loop category alias: r for refln 319s Target id: _space_group.crystal_system 319s Target id: _model_site.type_symbol 319s Target id: _model_site.fract_xyz 319s Found explicit loop category alias: m for model_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _refln.d_spacing 319s Target id: _geom_angle.value 319s Found explicit loop category alias: a for geom_angle 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _diffrn_reflns.limit_min 319s Found explicit loop category alias: t for diffrn_reflns 319s Target id: _reflns.limit_max 319s Found explicit loop category alias: t for reflns 319s Target id: _atom_sites_cartn_transform.mat_31 319s Target id: _cell.reciprocal_metric_tensor 319s Found explicit loop category alias: c for cell 319s Target id: _space_group_symop.rt 319s Target id: _atom_type.key 319s Target id: _atom_site.type_symbol 319s Target id: _atom_site.fract_xyz 319s Found explicit loop category alias: a for atom_site 319s Target id: _exptl_crystal.density_diffrn 319s Target id: geom_bond 319s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 319s dmin = ciffile['_geom.bond_distance_min'] 319s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for i in __loop_range1: 319s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 319s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for j in __loop_range2: 319s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 319s continue 319s 319s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 319s 319s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 319s continue 319s 319s 319s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 319s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 319s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 319s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 319s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 319s 319s 319s 319s 319s 319s 319s Target id: _cell.volume 319s Found explicit loop category alias: c for cell 319s Target id: model_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type 319s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 319s atomlist = list() 319s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_atom_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for __pi1 in __loop_range1: 319s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 319s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 319s 319s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 319s 319s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 319s 319s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 319s 319s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 319s 319s 319s molelist = list() 319s dmin = ciffile['_geom.bond_distance_min'] 319s m = 0 319s n = 0 319s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 319s if m1!=0: 319s continue 319s 319s m = drel_runtime.aug_add(m,1) 319s 319s n = drel_runtime.aug_add(n,1) 319s 319s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 319s 319s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 319s 319s while True: 319s connect = "no" 319s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 319s if m2!=m: 319s continue 319s 319s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 319s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 319s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_space_group_symop.id'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for ns in __loop_range2: 319s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 319s bxyz,tran = Closest( axyz,a2,ciffile) 319s 319s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 319s 319s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 319s 319s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 319s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 319s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 319s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 319s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 319s def SymLat (s,ciffile): 319s if s[0]==' ': 319s v = StarList([5,5,5]) 319s 319s else: 319s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 319s 319s SymLat = numpy.subtract(v,5) 319s 319s 319s return SymLat 319s 319s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 319s def Closest (v,w,ciffile): 319s d = numpy.subtract(v,w) 319s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 319s 319s Closest = list( [drel_runtime.drel_add(v,t),t]) 319s 319s 319s return Closest 319s 319s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 319s def SymKey (s,ciffile): 319s if s=='.': 319s n = 1 319s 319s else: 319s n = int( s[0]) 319s 319s SymKey = n 319s 319s 319s return SymKey 319s 319s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 319s def AtomType (s,ciffile): 319s m = len( s) 319s n = 1 319s 319s if m>1 and s[1] not in '0123456789': 319s n = 2 319s 319s 319s if m>2 and s[2] in '+-': 319s n = 3 319s 319s 319s if m>3 and s[3] in '+-': 319s n = 4 319s 319s 319s AtomType = s[0:n] 319s 319s 319s return AtomType 319s 319s Set sub_subject to space_group_symop 319s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 319s def SymEquiv (c,x,ciffile): 319s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 319s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 319s 319s 319s return SymEquiv 319s 319s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 319s def SeitzFromJones (j,ciffile): 319s joneschrs = "123456xyz/,+- " 319s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 319s 319s axis = 0 319s 319s sign = 1 319s 319s inum = 0 319s 319s for i in range(0,numpy.subtract(len( j),1)+1,1): 319s c = j[i] 319s if c not in joneschrs: 319s print( 'illegal char in symmetry xyz') 319s 319s 319s if c==' ': 319s continue 319s 319s 319s if c==',': 319s axis = drel_runtime.aug_add(axis,1) 319s inum = 0 319s 319s sign = 1 319s 319s 319s elif c=='+': 319s sign = drel_runtime.drel_dot(+1,1) 319s 319s elif c=='-': 319s sign = drel_runtime.drel_dot(-1,1) 319s 319s elif c=='x': 319s s[axis,0] = sign 319s 319s elif c=='y': 319s s[axis,1] = sign 319s 319s elif c=='z': 319s s[axis,2] = sign 319s 319s else: 319s if inum==0: 319s m = int( c) 319s 319s if inum==1 and c!='/': 319s print( 'illegal num in symmetry xyz') 319s 319s 319s if inum==2: 319s n = int( c) 319s if n==5: 319s print( 'illegal translation in symmetry xyz') 319s 319s 319s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 319s 319s sign = 1 319s 319s 319s 319s inum = drel_runtime.aug_add(inum,1) 319s 319s 319s 319s 319s 319s SeitzFromJones = s 319s 319s 319s return SeitzFromJones 319s 319s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 319s def Symop (n,t,ciffile): 319s d = drel_runtime.drel_add(t,5) 319s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 319s 319s 319s return Symop 319s 319s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 319s All recursive calls will set allow_defaults to False 319s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 319s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 319s Executing function for _exptl_crystal.density_diffrn: 319s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 319s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 319s Executing function for _cell.atomic_mass: 322s .names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 322s names in cat -> ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 322s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 322s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 322s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 322s Multiply 12.0 and 15.999 322s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 322s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 322s Multiply 28.0 and 12.011 322s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 322s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 322s Multiply 24.0 and 1.008 322s Set _cell.atomic_mass to derived value 552.488 322s Multiply 1.6605 and 552.488 322s _cell.volume: is_value False provide_value True value '635.3' 322s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 322s Result: 1.4440521391468601 Target: '1.444' 322s CIF_CORE3.0.06 is a DDLm dictionary 322s Import mode All applied to following frames 322s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 322s TEMPL_ATTR1.4.08 is a DDLm dictionary 322s Import mode All applied to following frames 322s [] 322s Loopable cats:[] 322s Expansion list:{} 322s Expansion cat/obj values: {} 322s Keys for categories{} 322s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 322s COM_VAL1.4.05 is a DDLm dictionary 322s Import mode All applied to following frames 322s [] 322s Loopable cats:[] 322s Expansion list:{} 322s Expansion cat/obj values: {} 322s Keys for categories{} 322s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 322s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 322s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 322s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 322s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 322s Doing full dictionary initialisation 322s Target id: _refln.f_complex 322s Found explicit loop category alias: r for refln 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type_scat 322s Target id: _cell.vector_c 322s Target id: _display_colour.rgb 322s Found explicit loop category alias: c for display_colour 322s Target id: _cell.reciprocal_angle_alpha 322s Found explicit loop category alias: c for cell 322s Target id: _atom_sites_cartn_transform.mat_22 322s Target id: _atom_sites_cartn_transform.mat_21 322s Target id: _space_group_symop.id 322s Target id: _atom_sites_fract_transform.matrix 322s Found explicit loop category alias: a for atom_sites_fract_transform 322s Target id: _diffrn_reflns_transf_matrix.tij 322s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 322s Target id: _atom_site_aniso.matrix_u 322s Found explicit loop category alias: a for atom_site_aniso 322s Target id: _refine_diff.density_rms 322s Target id: _diffrn_orient_refln.hkl 322s Found explicit loop category alias: a for diffrn_orient_refln 322s Target id: _atom_sites_cartn_transform.mat_33 322s Target id: _atom_site_aniso.matrix_b 322s Found explicit loop category alias: a for atom_site_aniso 322s Target id: atom_type 322s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 322s typelist = list() 322s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_atom_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 322s if type not in typelist: 322s typelist = drel_runtime.aug_append(typelist,type) 322s 322s 322s 322s for type in copy(typelist): 322s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 322s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 322s 322s 322s 322s Target id: _atom_sites_fract_transform.vector 322s Found explicit loop category alias: t for atom_sites_fract_transform 322s Target id: _cell.reciprocal_length_a 322s Target id: _geom_hbond.distance_ha 322s Found explicit loop category alias: g for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _atom_sites_cartn_transform.vector 322s Target id: _atom_type.radius_contact 322s Target id: _diffrn_standard_refln.hkl 322s Found explicit loop category alias: d for diffrn_standard_refln 322s Target id: _cell.convert_uiso_to_uij 322s Found explicit loop category alias: c for cell 322s Target id: _cell.atomic_mass 322s Target id: _exptl_crystal.f_000 322s Target id: _refln.f_meas 322s Target id: _refln.b_meas 322s Target id: _cell.metric_tensor 322s Found explicit loop category alias: c for cell 322s Target id: _atom_sites_cartn_transform.mat_11 322s Target id: _model_site.adp_matrix_beta 322s Found explicit loop category alias: m for model_site 322s Set sub_subject to atom_site 322s Set sub_subject to space_group_symop 322s Target id: _refine_diff.density_min 322s Target id: _refln.sin_theta_over_lambda 322s Found explicit loop category alias: r for refln 322s Target id: _refine_ls.r_factor_all 322s Target id: _cell.vector_a 322s Target id: _refine_ls.f_calc_precision 322s Target id: _geom_contact.distance 322s Found explicit loop category alias: c for geom_contact 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _space_group.multiplicity 322s Target id: _cell.reciprocal_vector_a 322s Found explicit loop category alias: c for cell 322s Target id: _refln.a_meas 322s Target id: _atom_site.site_symmetry_multiplicity 322s Found explicit loop category alias: a for atom_site 322s Target id: _cell.reciprocal_angle_beta 322s Found explicit loop category alias: c for cell 322s Target id: _geom_hbond.distance_dh 322s Found explicit loop category alias: g for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _reflns.limit_min 322s Found explicit loop category alias: t for reflns 322s Target id: _space_group_symop.r 322s Target id: _reflns_shell.d_res_limits 322s Found explicit loop category alias: s for reflns_shell 322s Target id: _refln.b_calc 322s Target id: _geom_hbond.distance_da 322s Found explicit loop category alias: g for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _atom_site.tensor_beta 322s Found explicit loop category alias: a for atom_site 322s Target id: _cell.orthogonal_matrix 322s Found explicit loop category alias: c for cell 322s Target id: _atom_sites_cartn_transform.matrix 322s Target id: _refln.phase_calc 322s Target id: geom_angle 322s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 322s dmin = ciffile['_geom.bond_distance_min'] 322s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for i in __loop_range1: 322s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for j in __loop_range2: 322s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 322s continue 322s 322s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 322s 322s d1 = numpy.linalg.norm( v1) 322s 322s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 322s continue 322s 322s 322s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 322s 322s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range3 = range(len(ciffile[__pycitems[0]])) 322s __loop_range3 = [a for a in __loop_range3 if a > j] 322s for k in __loop_range3: 322s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 322s continue 322s 322s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 322s 322s d2 = numpy.linalg.norm( v2) 322s 322s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 322s continue 322s 322s 322s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 322s 322s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 322s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 322s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 322s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 322s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 322s 322s 322s 322s 322s 322s 322s 322s 322s Target id: _cell.convert_uij_to_betaij 322s Found explicit loop category alias: c for cell 322s Target id: _model_site.cartn_xyz 322s Found explicit loop category alias: m for model_site 322s Target id: _atom_sites_cartn_transform.mat_23 322s Target id: _atom_site_aniso.type_symbol 322s Target id: _refln.f_calc 322s Target id: _refln.f_squared_meas 322s Target id: _refln.f_squared_meas_su 322s Target id: _atom_sites_cartn_transform.mat_32 322s Target id: geom_contact 322s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 322s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 322s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 322s 322s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for __pi2 in __loop_range2: 322s if ciffile["_model_site.symop"][__pi2]!='1_555': 322s continue 322s 322s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 322s 322s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 322s 322s label = ciffile["_model_site.label"][__pi2] 322s 322s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_space_group_symop.id'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range3 = range(len(ciffile[__pycitems[0]])) 322s for ns in __loop_range3: 322s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 322s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s tran = list( StarList([i,j,k])) 322s bxyz = drel_runtime.drel_add(axyz,tran) 322s 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 322s 322s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 322s 322s if dradc: 322s continue 322s 322s 322s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 322s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 322s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 322s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 322s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s Target id: _atom_type.number_in_cell 322s Found explicit loop category alias: t for atom_type 322s Target id: _atom_type_scat.cromer_mann_coeffs 322s Found explicit loop category alias: t for atom_type_scat 322s Target id: _diffrn_orient_matrix.ubij 322s Found explicit loop category alias: o for diffrn_orient_matrix 322s Target id: _atom_sites_cartn_transform.mat_12 322s Target id: _geom_bond.distance 322s Found explicit loop category alias: b for geom_bond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _cell.reciprocal_angle_gamma 322s Found explicit loop category alias: c for cell 322s Target id: geom_torsion 322s Syntax error at position 1410, line 27898 token =, value = 322s Surrounding text: .atom_site_label_1 = m1.label 322s .atom_site_label_2 *= m2.label 322s .atom_site_label_3 = m3.label 322s 322s Syntax error in method for geom_torsion; leaving as is 322s ("", 'SyntaxError()') 322s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 322s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 322s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 322s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 322s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 322s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 322s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 322s tok = call_errorfunc(self.errorfunc, errtoken, self) 322s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 322s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 322s r = errorfunc(token) 322s ^^^^^^^^^^^^^^^^ 322s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 322s raise SyntaxError 322s None 322s Target id: _space_group_symop.t 322s Target id: _diffrn_reflns.limit_max 322s Found explicit loop category alias: t for diffrn_reflns 322s Target id: _cell.reciprocal_vector_c 322s Found explicit loop category alias: c for cell 322s Target id: _atom_sites_cartn_transform.mat_13 322s Target id: _refine_diff.density_max 322s Target id: _cell_measurement_refln.hkl 322s Found explicit loop category alias: c for cell_measurement_refln 322s Target id: _cell.reciprocal_length_c 322s Target id: _refln.a_calc 322s Target id: _refln.f_meas_su 322s Target id: _atom_type_scat.dispersion 322s Found explicit loop category alias: s for atom_type_scat 322s Target id: _space_group_symop.seitz_matrix 322s Target id: _diffrn_refln.hkl 322s Found explicit loop category alias: a for diffrn_refln 322s Target id: _atom_type_scat.dispersion_imag 322s Found explicit loop category alias: q for atom_type_scat 322s Target id: _cell.vector_b 322s Target id: _cell.reciprocal_vector_b 322s Found explicit loop category alias: c for cell 322s Target id: _geom_hbond.angle_dha 322s Found explicit loop category alias: a for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _refln.hkl 322s Found explicit loop category alias: r for refln 322s Target id: _space_group.crystal_system 322s Target id: _model_site.type_symbol 322s Target id: _model_site.fract_xyz 322s Found explicit loop category alias: m for model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _refln.d_spacing 322s Target id: _geom_angle.value 322s Found explicit loop category alias: a for geom_angle 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _diffrn_reflns.limit_min 322s Found explicit loop category alias: t for diffrn_reflns 322s Target id: _reflns.limit_max 322s Found explicit loop category alias: t for reflns 322s Target id: _atom_sites_cartn_transform.mat_31 322s Target id: _cell.reciprocal_metric_tensor 322s Found explicit loop category alias: c for cell 322s Target id: _space_group_symop.rt 322s Target id: _atom_type.key 322s Target id: _atom_site.type_symbol 322s Target id: _atom_site.fract_xyz 322s Found explicit loop category alias: a for atom_site 322s Target id: _exptl_crystal.density_diffrn 322s Target id: geom_bond 322s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 322s dmin = ciffile['_geom.bond_distance_min'] 322s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for i in __loop_range1: 322s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for j in __loop_range2: 322s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 322s continue 322s 322s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 322s 322s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 322s continue 322s 322s 322s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 322s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 322s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 322s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 322s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 322s 322s 322s 322s 322s 322s 322s Target id: _cell.volume 322s Found explicit loop category alias: c for cell 322s Target id: model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 322s atomlist = list() 322s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_atom_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 322s 322s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 322s 322s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 322s 322s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 322s 322s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 322s 322s 322s molelist = list() 322s dmin = ciffile['_geom.bond_distance_min'] 322s m = 0 322s n = 0 322s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 322s if m1!=0: 322s continue 322s 322s m = drel_runtime.aug_add(m,1) 322s 322s n = drel_runtime.aug_add(n,1) 322s 322s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 322s 322s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 322s 322s while True: 322s connect = "no" 322s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 322s if m2!=m: 322s continue 322s 322s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 322s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_space_group_symop.id'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for ns in __loop_range2: 322s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 322s bxyz,tran = Closest( axyz,a2,ciffile) 322s 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 322s 322s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 322s 322s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 323s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 323s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 323s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 323s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 323s def SymLat (s,ciffile): 323s if s[0]==' ': 323s v = StarList([5,5,5]) 323s 323s else: 323s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 323s 323s SymLat = numpy.subtract(v,5) 323s 323s 323s return SymLat 323s 323s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 323s def Closest (v,w,ciffile): 323s d = numpy.subtract(v,w) 323s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 323s 323s Closest = list( [drel_runtime.drel_add(v,t),t]) 323s 323s 323s return Closest 323s 323s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 323s def SymKey (s,ciffile): 323s if s=='.': 323s n = 1 323s 323s else: 323s n = int( s[0]) 323s 323s SymKey = n 323s 323s 323s return SymKey 323s 323s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 323s def AtomType (s,ciffile): 323s m = len( s) 323s n = 1 323s 323s if m>1 and s[1] not in '0123456789': 323s n = 2 323s 323s 323s if m>2 and s[2] in '+-': 323s n = 3 323s 323s 323s if m>3 and s[3] in '+-': 323s n = 4 323s 323s 323s AtomType = s[0:n] 323s 323s 323s return AtomType 323s 323s Set sub_subject to space_group_symop 323s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 323s def SymEquiv (c,x,ciffile): 323s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 323s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 323s 323s 323s return SymEquiv 323s 323s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 323s def SeitzFromJones (j,ciffile): 323s joneschrs = "123456xyz/,+- " 323s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 323s 323s axis = 0 323s 323s sign = 1 323s 323s inum = 0 323s 323s for i in range(0,numpy.subtract(len( j),1)+1,1): 323s c = j[i] 323s if c not in joneschrs: 323s print( 'illegal char in symmetry xyz') 323s 323s 323s if c==' ': 323s continue 323s 323s 323s if c==',': 323s axis = drel_runtime.aug_add(axis,1) 323s inum = 0 323s 323s sign = 1 323s 323s 323s elif c=='+': 323s sign = drel_runtime.drel_dot(+1,1) 323s 323s elif c=='-': 323s sign = drel_runtime.drel_dot(-1,1) 323s 323s elif c=='x': 323s s[axis,0] = sign 323s 323s elif c=='y': 323s s[axis,1] = sign 323s 323s elif c=='z': 323s s[axis,2] = sign 323s 323s else: 323s if inum==0: 323s m = int( c) 323s 323s if inum==1 and c!='/': 323s print( 'illegal num in symmetry xyz') 323s 323s 323s if inum==2: 323s n = int( c) 323s if n==5: 323s print( 'illegal translation in symmetry xyz') 323s 323s 323s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 323s 323s sign = 1 323s 323s 323s 323s inum = drel_runtime.aug_add(inum,1) 323s 323s 323s 323s 323s 323s SeitzFromJones = s 323s 323s 323s return SeitzFromJones 323s 323s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 323s def Symop (n,t,ciffile): 323s d = drel_runtime.drel_add(t,5) 323s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 323s 323s 323s return Symop 323s 323s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 323s All recursive calls will set allow_defaults to False 323s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 323s Aliases for _model_site.adp_eigen_system: [] 323s Executing function for _model_site.adp_eigen_system: 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 323s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 323s Executing function for _model_site.adp_matrix_beta: 323s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 323s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 323s Function passed variables 'o1' '1_555' 323s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 323s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 323s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 323s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 323s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 323s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 323s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 323s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 323s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 323s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 323s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 323s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 323s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 323s Executing function for _space_group_symop.id: 323s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 323s Function passed variables 0 323s Function passed variables 1 323s Function passed variables 2 323s Function passed variables 3 323s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 323s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 323s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 323s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 323s Set _space_group_symop.id to derived value [1, 2, 3, 4] 323s Test key is [1, 2, 3, 4] 323s Getting packet for key 1 323s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 323s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 323s Keyed packet: ['+x,+y,+z', 1] 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 323s Aliases for _space_group_symop.R: [] 323s Executing function for _space_group_symop.R: 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 323s Aliases for _space_group_symop.seitz_matrix: [] 323s Executing function for _space_group_symop.seitz_matrix: 323s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 323s Function passed variables '+x,+y,+z' 323s Multiply 1 and 1 323s Multiply 1 and 1 323s Multiply 1 and 1 323s Function passed variables '1/2-x,1/2+y,-z' 323s Multiply 1 and 1 323s Multiply -1 and 1 323s Multiply 1 and 1 323s Multiply 1 and 1 323s Multiply -1 and 1 323s Function passed variables '-x,-y,-z' 323s Multiply -1 and 1 323s Multiply -1 and 1 323s Multiply -1 and 1 323s Function passed variables '1/2+x,1/2-y,+z' 323s Multiply 1 and 1 323s Multiply 1 and 1 323s Multiply 1 and 1 323s Multiply -1 and 1 323s Multiply 1 and 1 323s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz'] 323s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 323s Turning [1, 2, 3, 4] into string 323s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 323s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 323s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 323s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 323s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 323s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 323s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 323s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 323s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 323s Turning [1, 2, 3, 4] into string 323s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 323s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 323s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 323s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 323s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 323s [0., 1., 0., 0.], 323s [0., 0., 1., 0.], 323s [0., 0., 0., 1.]]), array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]])] 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 323s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 323s Executing function for _atom_site.tensor_beta: 323s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 323s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 323s Function passed variables 'o1' 'uani' 0.035 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 323s Aliases for _atom_site_aniso.matrix_u: [] 323s Executing function for _atom_site_aniso.matrix_u: 323s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 323s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 323s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 323s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 323s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 323s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 323s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 323s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 323s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 323s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 323s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 323s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 323s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 323s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 323s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 323s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13'] 323s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 323s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 323s Aliases for _cell.convert_uij_to_betaij: [] 323s Executing function for _cell.convert_uij_to_betaij: 323s Multiply 1.4142 and 3.141592653589793 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 323s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 323s Executing function for _cell.reciprocal_length_a: 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] 323s Aliases for _cell.reciprocal_vector_a: [] 323s Executing function for _cell.reciprocal_vector_a: 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] 323s Aliases for _cell.vector_b: [] 323s Executing function for _cell.vector_b: 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 323s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 323s Executing function for _cell.orthogonal_matrix: 323s _cell.length_a: is_value False provide_value True value '11.520(12)' 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s Multiply 11.52 and 0.9998942911478927 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 323s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 323s Executing function for _cell.reciprocal_angle_gamma: 323s _cell.angle_alpha: is_value False provide_value True value '90.00000' 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s Multiply 6.123233995736766e-17 and -0.014539825647274367 323s _cell.angle_gamma: is_value False provide_value True value '90.00000' 323s _cell.angle_alpha: is_value False provide_value True value '90.00000' 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s Multiply 1.0 and 0.9998942911478927 323s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 323s Multiply 11.518782234023725 and 1.0 323s _cell.length_a: is_value False provide_value True value '11.520(12)' 323s Multiply -1 and 11.52 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s Multiply -11.52 and 0.9998942911478927 323s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 323s Multiply -11.518782234023725 and -1.6081226496766364e-16 323s _cell.length_b: is_value False provide_value True value '11.210(11)' 323s _cell.angle_alpha: is_value False provide_value True value '90.00000' 323s Multiply 11.21 and 1.0 323s _cell.length_a: is_value False provide_value True value '11.520(12)' 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s Multiply 11.52 and -0.014539825647274367 323s _cell.length_b: is_value False provide_value True value '11.210(11)' 323s _cell.angle_alpha: is_value False provide_value True value '90.00000' 323s Multiply 11.21 and 6.123233995736766e-17 323s _cell.length_c: is_value False provide_value True value '4.920(5)' 323s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 323s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 323s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] 323s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 323s Executing function for _cell.vector_c: 323s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 323s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 323s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 323s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 323s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 323s _cell.volume: is_value False provide_value True value '635.3' 323s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 323s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 323s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 323s Executing function for _cell.reciprocal_length_b: 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] 323s Aliases for _cell.reciprocal_vector_b: [] 323s Executing function for _cell.reciprocal_vector_b: 323s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] 323s Aliases for _cell.vector_a: [] 323s Executing function for _cell.vector_a: 323s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 323s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 323s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 323s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 323s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 323s _cell.volume: is_value False provide_value True value '635.3' 323s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 323s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 323s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 323s Executing function for _cell.reciprocal_length_c: 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] 323s Aliases for _cell.reciprocal_vector_c: [] 323s Executing function for _cell.reciprocal_vector_c: 323s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 323s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 323s _cell.volume: is_value False provide_value True value '635.3' 323s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 323s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 323s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 323s [0. , 0.08920574, 0. ], 323s [0. , 0. , 0.20327278]]) 323s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Multiply matrix([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 323s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 323s [-0.00317061, 0.01307879, -0.00277429], 323s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'o2' 'uiso' 0.033 None 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 323s Aliases for _cell.convert_uiso_to_uij: [] 323s Executing function for _cell.convert_uiso_to_uij: 323s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 323s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 323s Executing function for _cell.reciprocal_angle_beta: 323s _cell.angle_alpha: is_value False provide_value True value '90.00000' 323s _cell.angle_gamma: is_value False provide_value True value '90.00000' 323s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s _cell.angle_alpha: is_value False provide_value True value '90.00000' 323s _cell.angle_gamma: is_value False provide_value True value '90.00000' 323s Multiply 1.0 and 1.0 323s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 323s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 323s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 323s Executing function for _cell.reciprocal_angle_alpha: 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s _cell.angle_gamma: is_value False provide_value True value '90.00000' 323s Multiply -0.014539825647274367 and 6.123233995736766e-17 323s _cell.angle_alpha: is_value False provide_value True value '90.00000' 323s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 323s _cell.angle_gamma: is_value False provide_value True value '90.00000' 323s Multiply 0.9998942911478927 and 1.0 323s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 323s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 323s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 323s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 323s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 323s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 323s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 323s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 323s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 323s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'o3' 'uani' 0.043 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 323s [-0.003, 0.033, -0.007], 323s [ 0.018, -0.007, 0.064]]) 323s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 323s [-0.00118898, 0.01307879, -0.00277429], 323s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'c1' 'uani' 0.029 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 323s [ 0. , 0.036, -0.004], 323s [ 0.005, -0.004, 0.023]]) 323s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 323s [ 0. , 0.01426777, -0.00158531], 323s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'c2' 'uani' 0.031 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 323s [ 0.003, 0.032, -0.007], 323s [ 0.003, -0.007, 0.035]]) 323s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 323s [ 0.00118898, 0.01268246, -0.00277429], 323s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'c3' 'uani' 0.04 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 323s [ 0.011, 0.041, -0.01 ], 323s [ 0.003, -0.01 , 0.035]]) 323s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 323s [ 0.0043596 , 0.0162494 , -0.00396327], 323s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'c4' 'uani' 0.045 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 323s [ 0.014, 0.034, -0.01 ], 323s [-0.006, -0.01 , 0.045]]) 323s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 323s [ 0.00554858, 0.01347511, -0.00396327], 323s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'c5' 'uani' 0.045 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 323s [ 0.011, 0.042, -0.01 ], 323s [-0.002, -0.01 , 0.035]]) 323s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 323s [ 0.0043596 , 0.01664573, -0.00396327], 323s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'c6' 'uani' 0.038 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 323s [ 0.003, 0.026, -0.005], 323s [-0.002, -0.005, 0.044]]) 323s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 323s [ 0.00118898, 0.0103045 , -0.00198163], 323s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Function passed variables 'c7' 'uani' 0.029 None 323s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 323s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 323s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 323s Multiply array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 323s [ 0.005, 0.028, -0.002], 323s [ 0.006, -0.002, 0.031]]) 323s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 323s [ 0.00198163, 0.01109715, -0.00079265], 323s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 323s [0. , 0.39632687, 0. ], 323s [0. , 0. , 0.90310853]]) 323s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 323s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 323s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 323s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 323s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 323s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 323s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 323s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 323s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 323s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 323s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 323s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 323s [-0.00122291, 0.00518347, -0.00250548], 323s [ 0.00592163, -0.00250548, 0.03507102]])] 323s Multiply array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 323s [-0.00122291, 0.00518347, -0.00250548], 323s [ 0.00592163, -0.00250548, 0.03507102]]) 323s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 323s Aliases for _space_group_symop.RT: [] 323s Executing function for _space_group_symop.RT: 323s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s Function passed variables array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]]) 323s Function passed variables array([[-1., 0., 0.], 323s [ 0., 1., 0.], 323s [ 0., 0., -1.]]) 323s Function passed variables array([[-1., 0., 0.], 323s [ 0., -1., 0.], 323s [ 0., 0., -1.]]) 323s Function passed variables array([[ 1., 0., 0.], 323s [ 0., -1., 0.], 323s [ 0., 0., 1.]]) 323s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 323s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 323s Turning [1, 2, 3, 4] into string 323s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 323s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 323s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 323s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 323s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 323s [0., 1., 0., 0.], 323s [0., 0., 1., 0.], 323s [0., 0., 0., 1.]]), array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]]), array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]])] 323s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 323s [-0.00122291, 0.00518347, -0.00250548], 323s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]]) 323s Function passed variables 'o2' '1_555' 323s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 323s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 323s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 323s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 323s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 323s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 323s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 323s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 323s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 323s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 323s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 323s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 323s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 323s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 323s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 323s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 323s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 323s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 323s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 323s [-0.008, 0.031, -0.01 ], 323s [ 0.015, -0.01 , 0.04 ]])] 323s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 323s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 323s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 323s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 323s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 323s [0., 1., 0., 0.], 323s [0., 0., 1., 0.], 323s [0., 0., 0., 1.]]), array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]]), array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]])] 323s Multiply array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 323s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 323s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 323s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 323s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 323s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 323s [0., 1., 0.], 323s [0., 0., 1.]]) 323s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 323s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 323s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 324s .Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 324s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 324s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 324s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 324s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 324s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 324s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 324s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 324s [-0.01370887, 0.05810675, -0.02808647], 324s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 324s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 324s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 324s Multiply 2 and 9.869604401089358 324s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 324s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 324s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 324s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 324s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 324s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 324s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 324s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 324s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 324s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 324s Multiply 2 and 9.869604401089358 324s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 324s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 324s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 324s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 324s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 324s adp eigensystem is: [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 324s CIF_CORE3.0.06 is a DDLm dictionary 324s Import mode All applied to following frames 325s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 325s TEMPL_ATTR1.4.08 is a DDLm dictionary 325s Import mode All applied to following frames 325s [] 325s Loopable cats:[] 325s Expansion list:{} 325s Expansion cat/obj values: {} 325s Keys for categories{} 325s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 325s COM_VAL1.4.05 is a DDLm dictionary 325s Import mode All applied to following frames 325s [] 325s Loopable cats:[] 325s Expansion list:{} 325s Expansion cat/obj values: {} 325s Keys for categories{} 325s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 325s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 325s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 325s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 325s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 325s Doing full dictionary initialisation 325s Target id: _refln.f_complex 325s Found explicit loop category alias: r for refln 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type_scat 325s Target id: _cell.vector_c 325s Target id: _display_colour.rgb 325s Found explicit loop category alias: c for display_colour 325s Target id: _cell.reciprocal_angle_alpha 325s Found explicit loop category alias: c for cell 325s Target id: _atom_sites_cartn_transform.mat_22 325s Target id: _atom_sites_cartn_transform.mat_21 325s Target id: _space_group_symop.id 325s Target id: _atom_sites_fract_transform.matrix 325s Found explicit loop category alias: a for atom_sites_fract_transform 325s Target id: _diffrn_reflns_transf_matrix.tij 325s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 325s Target id: _atom_site_aniso.matrix_u 325s Found explicit loop category alias: a for atom_site_aniso 325s Target id: _refine_diff.density_rms 325s Target id: _diffrn_orient_refln.hkl 325s Found explicit loop category alias: a for diffrn_orient_refln 325s Target id: _atom_sites_cartn_transform.mat_33 325s Target id: _atom_site_aniso.matrix_b 325s Found explicit loop category alias: a for atom_site_aniso 325s Target id: atom_type 325s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 325s typelist = list() 325s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_atom_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 325s if type not in typelist: 325s typelist = drel_runtime.aug_append(typelist,type) 325s 325s 325s 325s for type in copy(typelist): 325s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 325s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 325s 325s 325s 325s Target id: _atom_sites_fract_transform.vector 325s Found explicit loop category alias: t for atom_sites_fract_transform 325s Target id: _cell.reciprocal_length_a 325s Target id: _geom_hbond.distance_ha 325s Found explicit loop category alias: g for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _atom_sites_cartn_transform.vector 325s Target id: _atom_type.radius_contact 325s Target id: _diffrn_standard_refln.hkl 325s Found explicit loop category alias: d for diffrn_standard_refln 325s Target id: _cell.convert_uiso_to_uij 325s Found explicit loop category alias: c for cell 325s Target id: _cell.atomic_mass 325s Target id: _exptl_crystal.f_000 325s Target id: _refln.f_meas 325s Target id: _refln.b_meas 325s Target id: _cell.metric_tensor 325s Found explicit loop category alias: c for cell 325s Target id: _atom_sites_cartn_transform.mat_11 325s Target id: _model_site.adp_matrix_beta 325s Found explicit loop category alias: m for model_site 325s Set sub_subject to atom_site 325s Set sub_subject to space_group_symop 325s Target id: _refine_diff.density_min 325s Target id: _refln.sin_theta_over_lambda 325s Found explicit loop category alias: r for refln 325s Target id: _refine_ls.r_factor_all 325s Target id: _cell.vector_a 325s Target id: _refine_ls.f_calc_precision 325s Target id: _geom_contact.distance 325s Found explicit loop category alias: c for geom_contact 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _space_group.multiplicity 325s Target id: _cell.reciprocal_vector_a 325s Found explicit loop category alias: c for cell 325s Target id: _refln.a_meas 325s Target id: _atom_site.site_symmetry_multiplicity 325s Found explicit loop category alias: a for atom_site 325s Target id: _cell.reciprocal_angle_beta 325s Found explicit loop category alias: c for cell 325s Target id: _geom_hbond.distance_dh 325s Found explicit loop category alias: g for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _reflns.limit_min 325s Found explicit loop category alias: t for reflns 325s Target id: _space_group_symop.r 325s Target id: _reflns_shell.d_res_limits 325s Found explicit loop category alias: s for reflns_shell 325s Target id: _refln.b_calc 325s Target id: _geom_hbond.distance_da 325s Found explicit loop category alias: g for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _atom_site.tensor_beta 325s Found explicit loop category alias: a for atom_site 325s Target id: _cell.orthogonal_matrix 325s Found explicit loop category alias: c for cell 325s Target id: _atom_sites_cartn_transform.matrix 325s Target id: _refln.phase_calc 325s Target id: geom_angle 325s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 325s dmin = ciffile['_geom.bond_distance_min'] 325s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for i in __loop_range1: 325s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for j in __loop_range2: 325s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 325s continue 325s 325s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 325s 325s d1 = numpy.linalg.norm( v1) 325s 325s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 325s continue 325s 325s 325s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 325s 325s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range3 = range(len(ciffile[__pycitems[0]])) 325s __loop_range3 = [a for a in __loop_range3 if a > j] 325s for k in __loop_range3: 325s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 325s continue 325s 325s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 325s 325s d2 = numpy.linalg.norm( v2) 325s 325s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 325s continue 325s 325s 325s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 325s 325s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 325s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 325s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 325s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 325s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 325s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 325s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 325s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 325s 325s 325s 325s 325s 325s 325s 325s 325s Target id: _cell.convert_uij_to_betaij 325s Found explicit loop category alias: c for cell 325s Target id: _model_site.cartn_xyz 325s Found explicit loop category alias: m for model_site 325s Target id: _atom_sites_cartn_transform.mat_23 325s Target id: _atom_site_aniso.type_symbol 325s Target id: _refln.f_calc 325s Target id: _refln.f_squared_meas 325s Target id: _refln.f_squared_meas_su 325s Target id: _atom_sites_cartn_transform.mat_32 325s Target id: geom_contact 325s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 325s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 325s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 325s 325s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for __pi2 in __loop_range2: 325s if ciffile["_model_site.symop"][__pi2]!='1_555': 325s continue 325s 325s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 325s 325s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 325s 325s label = ciffile["_model_site.label"][__pi2] 325s 325s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_space_group_symop.id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range3 = range(len(ciffile[__pycitems[0]])) 325s for ns in __loop_range3: 325s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 325s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 325s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 325s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 325s tran = list( StarList([i,j,k])) 325s bxyz = drel_runtime.drel_add(axyz,tran) 325s 325s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 325s 325s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 325s 325s if dradc: 325s continue 325s 325s 325s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 325s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 325s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 325s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 325s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s Target id: _atom_type.number_in_cell 325s Found explicit loop category alias: t for atom_type 325s Target id: _atom_type_scat.cromer_mann_coeffs 325s Found explicit loop category alias: t for atom_type_scat 325s Target id: _diffrn_orient_matrix.ubij 325s Found explicit loop category alias: o for diffrn_orient_matrix 325s Target id: _atom_sites_cartn_transform.mat_12 325s Target id: _geom_bond.distance 325s Found explicit loop category alias: b for geom_bond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _cell.reciprocal_angle_gamma 325s Found explicit loop category alias: c for cell 325s Target id: geom_torsion 325s Syntax error at position 1410, line 33952 token =, value = 325s Surrounding text: .atom_site_label_1 = m1.label 325s .atom_site_label_2 *= m2.label 325s .atom_site_label_3 = m3.label 325s 325s Syntax error in method for geom_torsion; leaving as is 325s ("", 'SyntaxError()') 325s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 325s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 325s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 325s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 325s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 325s tok = call_errorfunc(self.errorfunc, errtoken, self) 325s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 325s r = errorfunc(token) 325s ^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 325s raise SyntaxError 325s None 325s Target id: _space_group_symop.t 325s Target id: _diffrn_reflns.limit_max 325s Found explicit loop category alias: t for diffrn_reflns 325s Target id: _cell.reciprocal_vector_c 325s Found explicit loop category alias: c for cell 325s Target id: _atom_sites_cartn_transform.mat_13 325s Target id: _refine_diff.density_max 325s Target id: _cell_measurement_refln.hkl 325s Found explicit loop category alias: c for cell_measurement_refln 325s Target id: _cell.reciprocal_length_c 325s Target id: _refln.a_calc 325s Target id: _refln.f_meas_su 325s Target id: _atom_type_scat.dispersion 325s Found explicit loop category alias: s for atom_type_scat 325s Target id: _space_group_symop.seitz_matrix 325s Target id: _diffrn_refln.hkl 325s Found explicit loop category alias: a for diffrn_refln 325s Target id: _atom_type_scat.dispersion_imag 325s Found explicit loop category alias: q for atom_type_scat 325s Target id: _cell.vector_b 325s Target id: _cell.reciprocal_vector_b 325s Found explicit loop category alias: c for cell 325s Target id: _geom_hbond.angle_dha 325s Found explicit loop category alias: a for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _refln.hkl 325s Found explicit loop category alias: r for refln 325s Target id: _space_group.crystal_system 325s Target id: _model_site.type_symbol 325s Target id: _model_site.fract_xyz 325s Found explicit loop category alias: m for model_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _refln.d_spacing 325s Target id: _geom_angle.value 325s Found explicit loop category alias: a for geom_angle 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _diffrn_reflns.limit_min 325s Found explicit loop category alias: t for diffrn_reflns 325s Target id: _reflns.limit_max 325s Found explicit loop category alias: t for reflns 325s Target id: _atom_sites_cartn_transform.mat_31 325s Target id: _cell.reciprocal_metric_tensor 325s Found explicit loop category alias: c for cell 325s Target id: _space_group_symop.rt 325s Target id: _atom_type.key 325s Target id: _atom_site.type_symbol 325s Target id: _atom_site.fract_xyz 325s Found explicit loop category alias: a for atom_site 325s Target id: _exptl_crystal.density_diffrn 325s Target id: geom_bond 325s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 325s dmin = ciffile['_geom.bond_distance_min'] 325s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for i in __loop_range1: 325s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for j in __loop_range2: 325s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 325s continue 325s 325s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 325s 325s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 325s continue 325s 325s 325s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 325s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 325s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 325s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 325s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 325s 325s 325s 325s 325s 325s 325s Target id: _cell.volume 325s Found explicit loop category alias: c for cell 325s Target id: model_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type 325s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 325s atomlist = list() 325s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_atom_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 325s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 325s 325s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 325s 325s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 325s 325s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 325s 325s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 325s 325s 325s molelist = list() 325s dmin = ciffile['_geom.bond_distance_min'] 325s m = 0 325s n = 0 325s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 325s if m1!=0: 325s continue 325s 325s m = drel_runtime.aug_add(m,1) 325s 325s n = drel_runtime.aug_add(n,1) 325s 325s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 325s 325s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 325s 325s while True: 325s connect = "no" 325s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 325s if m2!=m: 325s continue 325s 325s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 325s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_space_group_symop.id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for ns in __loop_range2: 325s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 325s bxyz,tran = Closest( axyz,a2,ciffile) 325s 325s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 325s 325s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 325s 325s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 326s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 326s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 326s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 326s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 326s def SymLat (s,ciffile): 326s if s[0]==' ': 326s v = StarList([5,5,5]) 326s 326s else: 326s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 326s 326s SymLat = numpy.subtract(v,5) 326s 326s 326s return SymLat 326s 326s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 326s def Closest (v,w,ciffile): 326s d = numpy.subtract(v,w) 326s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 326s 326s Closest = list( [drel_runtime.drel_add(v,t),t]) 326s 326s 326s return Closest 326s 326s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 326s def SymKey (s,ciffile): 326s if s=='.': 326s n = 1 326s 326s else: 326s n = int( s[0]) 326s 326s SymKey = n 326s 326s 326s return SymKey 326s 326s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 326s def AtomType (s,ciffile): 326s m = len( s) 326s n = 1 326s 326s if m>1 and s[1] not in '0123456789': 326s n = 2 326s 326s 326s if m>2 and s[2] in '+-': 326s n = 3 326s 326s 326s if m>3 and s[3] in '+-': 326s n = 4 326s 326s 326s AtomType = s[0:n] 326s 326s 326s return AtomType 326s 326s Set sub_subject to space_group_symop 326s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 326s def SymEquiv (c,x,ciffile): 326s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 326s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 326s 326s 326s return SymEquiv 326s 326s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 326s def SeitzFromJones (j,ciffile): 326s joneschrs = "123456xyz/,+- " 326s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 326s 326s axis = 0 326s 326s sign = 1 326s 326s inum = 0 326s 326s for i in range(0,numpy.subtract(len( j),1)+1,1): 326s c = j[i] 326s if c not in joneschrs: 326s print( 'illegal char in symmetry xyz') 326s 326s 326s if c==' ': 326s continue 326s 326s 326s if c==',': 326s axis = drel_runtime.aug_add(axis,1) 326s inum = 0 326s 326s sign = 1 326s 326s 326s elif c=='+': 326s sign = drel_runtime.drel_dot(+1,1) 326s 326s elif c=='-': 326s sign = drel_runtime.drel_dot(-1,1) 326s 326s elif c=='x': 326s s[axis,0] = sign 326s 326s elif c=='y': 326s s[axis,1] = sign 326s 326s elif c=='z': 326s s[axis,2] = sign 326s 326s else: 326s if inum==0: 326s m = int( c) 326s 326s if inum==1 and c!='/': 326s print( 'illegal num in symmetry xyz') 326s 326s 326s if inum==2: 326s n = int( c) 326s if n==5: 326s print( 'illegal translation in symmetry xyz') 326s 326s 326s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 326s 326s sign = 1 326s 326s 326s 326s inum = drel_runtime.aug_add(inum,1) 326s 326s 326s 326s 326s 326s SeitzFromJones = s 326s 326s 326s return SeitzFromJones 326s 326s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 326s def Symop (n,t,ciffile): 326s d = drel_runtime.drel_add(t,5) 326s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 326s 326s 326s return Symop 326s 326s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 326s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 326s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 326s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 326s Keyed packet: ['O', '0', '15.999', '12'] 326s All recursive calls will set allow_defaults to False 326s Recursion watch: call stack: ['_atom_type_scat.symbol'] 326s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 326s **Tried pullbacks, obtained for atom_type_scat {} 326s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 326s All recursive calls will set allow_defaults to True 326s Recursion watch: call stack: ['_atom_type_scat.symbol'] 326s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 326s **Tried pullbacks, obtained for atom_type_scat {} 326s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 326s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 328s .All recursive calls will set allow_defaults to False 328s Recursion watch: call stack: ['_atom_type_scat.symbol'] 328s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 328s **Tried pullbacks, obtained for atom_type_scat {} 328s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 328s CIF_CORE3.0.06 is a DDLm dictionary 328s Import mode All applied to following frames 328s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 328s TEMPL_ATTR1.4.08 is a DDLm dictionary 328s Import mode All applied to following frames 328s [] 328s Loopable cats:[] 328s Expansion list:{} 328s Expansion cat/obj values: {} 328s Keys for categories{} 328s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 328s COM_VAL1.4.05 is a DDLm dictionary 328s Import mode All applied to following frames 328s [] 328s Loopable cats:[] 328s Expansion list:{} 328s Expansion cat/obj values: {} 328s Keys for categories{} 328s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 328s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 328s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 328s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 328s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 328s Doing full dictionary initialisation 328s Target id: _refln.f_complex 328s Found explicit loop category alias: r for refln 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_type_scat 328s Target id: _cell.vector_c 328s Target id: _display_colour.rgb 328s Found explicit loop category alias: c for display_colour 328s Target id: _cell.reciprocal_angle_alpha 328s Found explicit loop category alias: c for cell 328s Target id: _atom_sites_cartn_transform.mat_22 328s Target id: _atom_sites_cartn_transform.mat_21 328s Target id: _space_group_symop.id 328s Target id: _atom_sites_fract_transform.matrix 328s Found explicit loop category alias: a for atom_sites_fract_transform 328s Target id: _diffrn_reflns_transf_matrix.tij 328s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 328s Target id: _atom_site_aniso.matrix_u 328s Found explicit loop category alias: a for atom_site_aniso 328s Target id: _refine_diff.density_rms 328s Target id: _diffrn_orient_refln.hkl 328s Found explicit loop category alias: a for diffrn_orient_refln 328s Target id: _atom_sites_cartn_transform.mat_33 328s Target id: _atom_site_aniso.matrix_b 328s Found explicit loop category alias: a for atom_site_aniso 328s Target id: atom_type 328s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 328s typelist = list() 328s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_atom_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for __pi1 in __loop_range1: 328s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 328s if type not in typelist: 328s typelist = drel_runtime.aug_append(typelist,type) 328s 328s 328s 328s for type in copy(typelist): 328s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 328s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 328s 328s 328s 328s Target id: _atom_sites_fract_transform.vector 328s Found explicit loop category alias: t for atom_sites_fract_transform 328s Target id: _cell.reciprocal_length_a 328s Target id: _geom_hbond.distance_ha 328s Found explicit loop category alias: g for geom_hbond 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _atom_sites_cartn_transform.vector 328s Target id: _atom_type.radius_contact 328s Target id: _diffrn_standard_refln.hkl 328s Found explicit loop category alias: d for diffrn_standard_refln 328s Target id: _cell.convert_uiso_to_uij 328s Found explicit loop category alias: c for cell 328s Target id: _cell.atomic_mass 328s Target id: _exptl_crystal.f_000 328s Target id: _refln.f_meas 328s Target id: _refln.b_meas 328s Target id: _cell.metric_tensor 328s Found explicit loop category alias: c for cell 328s Target id: _atom_sites_cartn_transform.mat_11 328s Target id: _model_site.adp_matrix_beta 328s Found explicit loop category alias: m for model_site 328s Set sub_subject to atom_site 328s Set sub_subject to space_group_symop 328s Target id: _refine_diff.density_min 328s Target id: _refln.sin_theta_over_lambda 328s Found explicit loop category alias: r for refln 328s Target id: _refine_ls.r_factor_all 328s Target id: _cell.vector_a 328s Target id: _refine_ls.f_calc_precision 328s Target id: _geom_contact.distance 328s Found explicit loop category alias: c for geom_contact 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _space_group.multiplicity 328s Target id: _cell.reciprocal_vector_a 328s Found explicit loop category alias: c for cell 328s Target id: _refln.a_meas 328s Target id: _atom_site.site_symmetry_multiplicity 328s Found explicit loop category alias: a for atom_site 328s Target id: _cell.reciprocal_angle_beta 328s Found explicit loop category alias: c for cell 328s Target id: _geom_hbond.distance_dh 328s Found explicit loop category alias: g for geom_hbond 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _reflns.limit_min 328s Found explicit loop category alias: t for reflns 328s Target id: _space_group_symop.r 328s Target id: _reflns_shell.d_res_limits 328s Found explicit loop category alias: s for reflns_shell 328s Target id: _refln.b_calc 328s Target id: _geom_hbond.distance_da 328s Found explicit loop category alias: g for geom_hbond 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _atom_site.tensor_beta 328s Found explicit loop category alias: a for atom_site 328s Target id: _cell.orthogonal_matrix 328s Found explicit loop category alias: c for cell 328s Target id: _atom_sites_cartn_transform.matrix 328s Target id: _refln.phase_calc 328s Target id: geom_angle 328s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 329s dmin = ciffile['_geom.bond_distance_min'] 329s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_model_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for i in __loop_range1: 329s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 329s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_model_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for j in __loop_range2: 329s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 329s continue 329s 329s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 329s 329s d1 = numpy.linalg.norm( v1) 329s 329s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 329s continue 329s 329s 329s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 329s 329s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_model_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range3 = range(len(ciffile[__pycitems[0]])) 329s __loop_range3 = [a for a in __loop_range3 if a > j] 329s for k in __loop_range3: 329s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 329s continue 329s 329s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 329s 329s d2 = numpy.linalg.norm( v2) 329s 329s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 329s continue 329s 329s 329s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 329s 329s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 329s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 329s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 329s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 329s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 329s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 329s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 329s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 329s 329s 329s 329s 329s 329s 329s 329s 329s Target id: _cell.convert_uij_to_betaij 329s Found explicit loop category alias: c for cell 329s Target id: _model_site.cartn_xyz 329s Found explicit loop category alias: m for model_site 329s Target id: _atom_sites_cartn_transform.mat_23 329s Target id: _atom_site_aniso.type_symbol 329s Target id: _refln.f_calc 329s Target id: _refln.f_squared_meas 329s Target id: _refln.f_squared_meas_su 329s Target id: _atom_sites_cartn_transform.mat_32 329s Target id: geom_contact 329s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 329s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_model_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for __pi1 in __loop_range1: 329s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 329s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 329s 329s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_model_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for __pi2 in __loop_range2: 329s if ciffile["_model_site.symop"][__pi2]!='1_555': 329s continue 329s 329s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 329s 329s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 329s 329s label = ciffile["_model_site.label"][__pi2] 329s 329s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_space_group_symop.id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range3 = range(len(ciffile[__pycitems[0]])) 329s for ns in __loop_range3: 329s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 329s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 329s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 329s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 329s tran = list( StarList([i,j,k])) 329s bxyz = drel_runtime.drel_add(axyz,tran) 329s 329s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 329s 329s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 329s 329s if dradc: 329s continue 329s 329s 329s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 329s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 329s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 329s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 329s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 329s 329s 329s 329s 329s 329s 329s 329s 329s 329s 329s 329s 329s Target id: _atom_type.number_in_cell 329s Found explicit loop category alias: t for atom_type 329s Target id: _atom_type_scat.cromer_mann_coeffs 329s Found explicit loop category alias: t for atom_type_scat 329s Target id: _diffrn_orient_matrix.ubij 329s Found explicit loop category alias: o for diffrn_orient_matrix 329s Target id: _atom_sites_cartn_transform.mat_12 329s Target id: _geom_bond.distance 329s Found explicit loop category alias: b for geom_bond 329s Found category used as item tag: subscribing 329s Set sub_subject to atom_site 329s Target id: _cell.reciprocal_angle_gamma 329s Found explicit loop category alias: c for cell 329s Target id: geom_torsion 329s Syntax error at position 1410, line 40006 token =, value = 329s Surrounding text: .atom_site_label_1 = m1.label 329s .atom_site_label_2 *= m2.label 329s .atom_site_label_3 = m3.label 329s 329s Syntax error in method for geom_torsion; leaving as is 329s ("", 'SyntaxError()') 329s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 329s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 329s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 329s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 329s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 329s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 329s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 329s tok = call_errorfunc(self.errorfunc, errtoken, self) 329s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 329s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 329s r = errorfunc(token) 329s ^^^^^^^^^^^^^^^^ 329s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 329s raise SyntaxError 329s None 329s Target id: _space_group_symop.t 329s Target id: _diffrn_reflns.limit_max 329s Found explicit loop category alias: t for diffrn_reflns 329s Target id: _cell.reciprocal_vector_c 329s Found explicit loop category alias: c for cell 329s Target id: _atom_sites_cartn_transform.mat_13 329s Target id: _refine_diff.density_max 329s Target id: _cell_measurement_refln.hkl 329s Found explicit loop category alias: c for cell_measurement_refln 329s Target id: _cell.reciprocal_length_c 329s Target id: _refln.a_calc 329s Target id: _refln.f_meas_su 329s Target id: _atom_type_scat.dispersion 329s Found explicit loop category alias: s for atom_type_scat 329s Target id: _space_group_symop.seitz_matrix 329s Target id: _diffrn_refln.hkl 329s Found explicit loop category alias: a for diffrn_refln 329s Target id: _atom_type_scat.dispersion_imag 329s Found explicit loop category alias: q for atom_type_scat 329s Target id: _cell.vector_b 329s Target id: _cell.reciprocal_vector_b 329s Found explicit loop category alias: c for cell 329s Target id: _geom_hbond.angle_dha 329s Found explicit loop category alias: a for geom_hbond 329s Found category used as item tag: subscribing 329s Set sub_subject to atom_site 329s Target id: _refln.hkl 329s Found explicit loop category alias: r for refln 329s Target id: _space_group.crystal_system 329s Target id: _model_site.type_symbol 329s Target id: _model_site.fract_xyz 329s Found explicit loop category alias: m for model_site 329s Found category used as item tag: subscribing 329s Set sub_subject to atom_site 329s Target id: _refln.d_spacing 329s Target id: _geom_angle.value 329s Found explicit loop category alias: a for geom_angle 329s Found category used as item tag: subscribing 329s Set sub_subject to atom_site 329s Target id: _diffrn_reflns.limit_min 329s Found explicit loop category alias: t for diffrn_reflns 329s Target id: _reflns.limit_max 329s Found explicit loop category alias: t for reflns 329s Target id: _atom_sites_cartn_transform.mat_31 329s Target id: _cell.reciprocal_metric_tensor 329s Found explicit loop category alias: c for cell 329s Target id: _space_group_symop.rt 329s Target id: _atom_type.key 329s Target id: _atom_site.type_symbol 329s Target id: _atom_site.fract_xyz 329s Found explicit loop category alias: a for atom_site 329s Target id: _exptl_crystal.density_diffrn 329s Target id: geom_bond 329s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 329s dmin = ciffile['_geom.bond_distance_min'] 329s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_model_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for i in __loop_range1: 329s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 329s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_model_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for j in __loop_range2: 329s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 329s continue 329s 329s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 329s 329s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 329s continue 329s 329s 329s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 329s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 329s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 329s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 329s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 329s 329s 329s 329s 329s 329s 329s Target id: _cell.volume 329s Found explicit loop category alias: c for cell 329s Target id: model_site 329s Found category used as item tag: subscribing 329s Set sub_subject to atom_type 329s Found category used as item tag: subscribing 329s Set sub_subject to atom_type 329s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 329s atomlist = list() 329s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_atom_site.label'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for __pi1 in __loop_range1: 329s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 329s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 329s 329s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 329s 329s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 329s 329s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 329s 329s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 329s 329s 329s molelist = list() 329s dmin = ciffile['_geom.bond_distance_min'] 329s m = 0 329s n = 0 329s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 329s if m1!=0: 329s continue 329s 329s m = drel_runtime.aug_add(m,1) 329s 329s n = drel_runtime.aug_add(n,1) 329s 329s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 329s 329s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 329s 329s while True: 329s connect = "no" 329s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 329s if m2!=m: 329s continue 329s 329s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 329s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 329s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_space_group_symop.id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for ns in __loop_range2: 329s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 329s bxyz,tran = Closest( axyz,a2,ciffile) 329s 329s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 329s 329s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 329s 329s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 329s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 329s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 329s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 329s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 329s def SymLat (s,ciffile): 329s if s[0]==' ': 329s v = StarList([5,5,5]) 329s 329s else: 329s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 329s 329s SymLat = numpy.subtract(v,5) 329s 329s 329s return SymLat 329s 329s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 329s def Closest (v,w,ciffile): 329s d = numpy.subtract(v,w) 329s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 329s 329s Closest = list( [drel_runtime.drel_add(v,t),t]) 329s 329s 329s return Closest 329s 329s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 329s def SymKey (s,ciffile): 329s if s=='.': 329s n = 1 329s 329s else: 329s n = int( s[0]) 329s 329s SymKey = n 329s 329s 329s return SymKey 329s 329s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 329s def AtomType (s,ciffile): 329s m = len( s) 329s n = 1 329s 329s if m>1 and s[1] not in '0123456789': 329s n = 2 329s 329s 329s if m>2 and s[2] in '+-': 329s n = 3 329s 329s 329s if m>3 and s[3] in '+-': 329s n = 4 329s 329s 329s AtomType = s[0:n] 329s 329s 329s return AtomType 329s 329s Set sub_subject to space_group_symop 329s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 329s def SymEquiv (c,x,ciffile): 329s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 329s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 329s 329s 329s return SymEquiv 329s 329s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 329s def SeitzFromJones (j,ciffile): 329s joneschrs = "123456xyz/,+- " 329s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 329s 329s axis = 0 329s 329s sign = 1 329s 329s inum = 0 329s 329s for i in range(0,numpy.subtract(len( j),1)+1,1): 329s c = j[i] 329s if c not in joneschrs: 329s print( 'illegal char in symmetry xyz') 329s 329s 329s if c==' ': 329s continue 329s 329s 329s if c==',': 329s axis = drel_runtime.aug_add(axis,1) 329s inum = 0 329s 329s sign = 1 329s 329s 329s elif c=='+': 329s sign = drel_runtime.drel_dot(+1,1) 329s 329s elif c=='-': 329s sign = drel_runtime.drel_dot(-1,1) 329s 329s elif c=='x': 329s s[axis,0] = sign 329s 329s elif c=='y': 329s s[axis,1] = sign 329s 329s elif c=='z': 329s s[axis,2] = sign 329s 329s else: 329s if inum==0: 329s m = int( c) 329s 329s if inum==1 and c!='/': 329s print( 'illegal num in symmetry xyz') 329s 329s 329s if inum==2: 329s n = int( c) 329s if n==5: 329s print( 'illegal translation in symmetry xyz') 329s 329s 329s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 329s 329s sign = 1 329s 329s 329s 329s inum = drel_runtime.aug_add(inum,1) 329s 329s 329s 329s 329s 329s SeitzFromJones = s 329s 329s 329s return SeitzFromJones 329s 329s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 329s def Symop (n,t,ciffile): 329s d = drel_runtime.drel_add(t,5) 329s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 329s 329s 329s return Symop 329s 329s All recursive calls will set allow_defaults to False 329s Recursion watch: call stack: ['_refln.F_calc'] 329s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 329s Executing function for _refln.f_calc: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 329s Aliases for _refln.f_complex: [] 329s Executing function for _refln.f_complex: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 329s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 329s Executing function for _refln.hkl: 329s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 329s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 329s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 329s Function passed variables 0 0 3 329s Function passed variables 0 1 1 329s Function passed variables 1 1 1 329s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_k', '_refln.index_h', '_refln.index_l'] 329s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 329s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 329s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 329s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 329s Executing function for _refln.form_factor_table: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 329s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 329s Executing function for _refln.sin_theta_over_lambda: 329s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 329s Function passed variables array([0, 0, 3]) 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 329s Aliases for _cell.reciprocal_metric_tensor: [] 329s Executing function for _cell.reciprocal_metric_tensor: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 329s Aliases for _cell.reciprocal_vector_a: [] 329s Executing function for _cell.reciprocal_vector_a: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 329s Aliases for _cell.vector_b: [] 329s Executing function for _cell.vector_b: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 329s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 329s Executing function for _cell.orthogonal_matrix: 329s _cell.length_a: is_value False provide_value True value '11.520(12)' 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s Multiply 11.52 and 0.9998942911478927 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 329s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 329s Executing function for _cell.reciprocal_angle_gamma: 329s _cell.angle_alpha: is_value False provide_value True value '90.00000' 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s Multiply 6.123233995736766e-17 and -0.014539825647274367 329s _cell.angle_gamma: is_value False provide_value True value '90.00000' 329s _cell.angle_alpha: is_value False provide_value True value '90.00000' 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s Multiply 1.0 and 0.9998942911478927 329s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 329s Multiply 11.518782234023725 and 1.0 329s _cell.length_a: is_value False provide_value True value '11.520(12)' 329s Multiply -1 and 11.52 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s Multiply -11.52 and 0.9998942911478927 329s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 329s Multiply -11.518782234023725 and -1.6081226496766364e-16 329s _cell.length_b: is_value False provide_value True value '11.210(11)' 329s _cell.angle_alpha: is_value False provide_value True value '90.00000' 329s Multiply 11.21 and 1.0 329s _cell.length_a: is_value False provide_value True value '11.520(12)' 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s Multiply 11.52 and -0.014539825647274367 329s _cell.length_b: is_value False provide_value True value '11.210(11)' 329s _cell.angle_alpha: is_value False provide_value True value '90.00000' 329s Multiply 11.21 and 6.123233995736766e-17 329s _cell.length_c: is_value False provide_value True value '4.920(5)' 329s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 329s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 329s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 329s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 329s Executing function for _cell.vector_c: 329s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 329s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 329s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 329s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 329s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 329s _cell.volume: is_value False provide_value True value '635.3' 329s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 329s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 329s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 329s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 329s Aliases for _cell.reciprocal_vector_b: [] 329s Executing function for _cell.reciprocal_vector_b: 329s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 329s Aliases for _cell.vector_a: [] 329s Executing function for _cell.vector_a: 329s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 329s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 329s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 329s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 329s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 329s _cell.volume: is_value False provide_value True value '635.3' 329s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 329s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 329s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 329s Aliases for _cell.reciprocal_vector_c: [] 329s Executing function for _cell.reciprocal_vector_c: 329s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 329s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 329s _cell.volume: is_value False provide_value True value '635.3' 329s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 329s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 329s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 329s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 329s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 329s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 329s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 329s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 329s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 329s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 329s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 329s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 329s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 329s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 329s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 329s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 329s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 329s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 329s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 329s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 329s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 329s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 329s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 329s Function passed variables array([0, 1, 1]) 329s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 329s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 329s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 329s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 329s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 329s Function passed variables array([1, 1, 1]) 329s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 329s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 329s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 329s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 329s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 329s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl'] 329s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 329s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 329s Function passed variables 0.30490917676688184 329s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 329s names in cat -> ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 329s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 329s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 329s Derivation of _diffrn_radiation.probe failed, None returned 329s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 329s Derivation of _refln.form_factor_table failed, None returned 329s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 329s Derivation of _refln.f_complex failed, None returned 329s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 329s All recursive calls will set allow_defaults to True 329s Recursion watch: call stack: ['_refln.F_calc'] 329s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 329s Executing function for _refln.f_calc: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 329s Aliases for _refln.f_complex: [] 329s Executing function for _refln.f_complex: 329s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 329s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 329s Executing function for _refln.form_factor_table: 329s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 329s Function passed variables 0.30490917676688184 329s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 329s names in cat -> ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 329s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 329s Set _diffrn_radiation.probe to derived value 'x-ray' 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 329s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 329s Executing function for _atom_type_scat.cromer_mann_coeffs: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 329s Aliases for _atom_type_scat.cromer_mann_c: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 329s Aliases for _atom_type_scat.cromer_mann_a1: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 329s Aliases for _atom_type_scat.cromer_mann_b1: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 329s Aliases for _atom_type_scat.cromer_mann_a2: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 329s Aliases for _atom_type_scat.cromer_mann_b2: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 329s Aliases for _atom_type_scat.cromer_mann_a3: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 329s Aliases for _atom_type_scat.cromer_mann_b3: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 329s Aliases for _atom_type_scat.cromer_mann_a4: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 329s Turning [0.3239, 0.5687, 3.14236] into string 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 329s Aliases for _atom_type_scat.cromer_mann_b4: [] 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 329s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 329s Turning [0.3239, 0.5687, 3.14236] into string 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 329s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 329s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 329s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 329s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 329s Turning [0.3239, 0.5687, 3.14236] into string 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 329s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 13.2771 329s Multiply -13.2771 and 0.30490917676688184 329s Multiply -4.048309630851567 and 0.30490917676688184 329s Multiply 3.0485 and 0.29101898981592705 329s Multiply -1 and 5.7011 329s Multiply -5.7011 and 0.30490917676688184 329s Multiply -1.7383177076656702 and 0.30490917676688184 329s Multiply 2.2868 and 0.588587887901539 329s Multiply -1 and 0.3239 329s Multiply -0.3239 and 0.30490917676688184 329s Multiply -0.09876008235479304 and 0.30490917676688184 329s Multiply 1.5463 and 0.9703360197013864 329s Multiply -1 and 32.9089 329s Multiply -32.9089 and 0.30490917676688184 329s Multiply -10.034225607303638 and 0.30490917676688184 329s Multiply 0.867 and 0.04690985632547541 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 20.8439 329s Multiply -20.8439 and 0.30490917676688184 329s Multiply -6.355496389611209 and 0.30490917676688184 329s Multiply 2.31 and 0.1440133648720739 329s Multiply -1 and 10.2075 329s Multiply -10.2075 and 0.30490917676688184 329s Multiply -3.112360421847946 and 0.30490917676688184 329s Multiply 1.02 and 0.3871328922666993 329s Multiply -1 and 0.5687 329s Multiply -0.5687 and 0.30490917676688184 329s Multiply -0.1734018488273257 and 0.30490917676688184 329s Multiply 1.5886 and 0.9485015883890924 329s Multiply -1 and 51.6512 329s Multiply -51.6512 and 0.30490917676688184 329s Multiply -15.748924871021568 and 0.30490917676688184 329s Multiply 0.865 and 0.00821337203135163 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 10.5109 329s Multiply -10.5109 and 0.30490917676688184 329s Multiply -3.2048698660790182 and 0.30490917676688184 329s Multiply 0.493002 and 0.3763656132000125 329s Multiply -1 and 26.1257 329s Multiply -26.1257 and 0.30490917676688184 329s Multiply -7.965965679458525 and 0.30490917676688184 329s Multiply 0.322912 and 0.0881340756126474 329s Multiply -1 and 3.14236 329s Multiply -3.14236 and 0.30490917676688184 329s Multiply -0.9581344007051789 and 0.30490917676688184 329s Multiply 0.140191 and 0.7466610304373589 329s Multiply -1 and 57.7997 329s Multiply -57.7997 and 0.30490917676688184 329s Multiply -17.62365894437274 and 0.30490917676688184 329s Multiply 0.04081 and 0.004637335421289795 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Function passed variables 0.11099266814183358 329s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 329s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2'] 329s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 13.2771 329s Multiply -13.2771 and 0.11099266814183358 329s Multiply -1.4736607541859386 and 0.11099266814183358 329s Multiply 3.0485 and 0.8491108472655889 329s Multiply -1 and 5.7011 329s Multiply -5.7011 and 0.11099266814183358 329s Multiply -0.6327803003434074 and 0.11099266814183358 329s Multiply 2.2868 and 0.9321756896230838 329s Multiply -1 and 0.3239 329s Multiply -0.3239 and 0.11099266814183358 329s Multiply -0.035950525211139894 and 0.11099266814183358 329s Multiply 1.5463 and 0.9960177057338953 329s Multiply -1 and 32.9089 329s Multiply -32.9089 and 0.11099266814183358 329s Multiply -3.6526466166127873 and 0.11099266814183358 329s Multiply 0.867 and 0.6666987436723893 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 20.8439 329s Multiply -20.8439 and 0.11099266814183358 329s Multiply -2.313520075481565 and 0.11099266814183358 329s Multiply 2.31 and 0.7735354603668174 329s Multiply -1 and 10.2075 329s Multiply -10.2075 and 0.11099266814183358 329s Multiply -1.1329576600577662 and 0.11099266814183358 329s Multiply 1.02 and 0.8818352837078964 329s Multiply -1 and 0.5687 329s Multiply -0.5687 and 0.11099266814183358 329s Multiply -0.06312153037226076 and 0.11099266814183358 329s Multiply 1.5886 and 0.9930184579202513 329s Multiply -1 and 51.6512 329s Multiply -51.6512 and 0.11099266814183358 329s Multiply -5.732904500727475 and 0.11099266814183358 329s Multiply 0.865 and 0.5292415332474727 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 10.5109 329s Multiply -10.5109 and 0.11099266814183358 329s Multiply -1.1666328355719984 and 0.11099266814183358 329s Multiply 0.493002 and 0.8785454022227172 329s Multiply -1 and 26.1257 329s Multiply -26.1257 and 0.11099266814183358 329s Multiply -2.8997611500731013 and 0.11099266814183358 329s Multiply 0.322912 and 0.7248052890535747 329s Multiply -1 and 3.14236 329s Multiply -3.14236 and 0.11099266814183358 329s Multiply -0.34877892066217214 and 0.11099266814183358 329s Multiply 0.140191 and 0.9620278265607721 329s Multiply -1 and 57.7997 329s Multiply -57.7997 and 0.11099266814183358 329s Multiply -6.4153429207975385 and 0.11099266814183358 329s Multiply 0.04081 and 0.49063440175116674 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Function passed variables 0.11971570659257974 329s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 329s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2'] 329s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 13.2771 329s Multiply -13.2771 and 0.11971570659257974 329s Multiply -1.5894774080003407 and 0.11971570659257974 329s Multiply 3.0485 and 0.8267231443789187 329s Multiply -1 and 5.7011 329s Multiply -5.7011 and 0.11971570659257974 329s Multiply -0.6825112148549564 and 0.11971570659257974 329s Multiply 2.2868 and 0.9215416430914565 329s Multiply -1 and 0.3239 329s Multiply -0.3239 and 0.11971570659257974 329s Multiply -0.03877591736533658 and 0.11971570659257974 329s Multiply 1.5463 and 0.9953686714839597 329s Multiply -1 and 32.9089 329s Multiply -32.9089 and 0.11971570659257974 329s Multiply -3.9397122166845477 and 0.11971570659257974 329s Multiply 0.867 and 0.6239747152965281 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 20.8439 329s Multiply -20.8439 and 0.11971570659257974 329s Multiply -2.495342216645073 and 0.11971570659257974 329s Multiply 2.31 and 0.7417584286682923 329s Multiply -1 and 10.2075 329s Multiply -10.2075 and 0.11971570659257974 329s Multiply -1.2219980750437576 and 0.11971570659257974 329s Multiply 1.02 and 0.8639050923674326 329s Multiply -1 and 0.5687 329s Multiply -0.5687 and 0.11971570659257974 329s Multiply -0.0680823223392001 and 0.11971570659257974 329s Multiply 1.5886 and 0.9918826021322389 329s Multiply -1 and 51.6512 329s Multiply -51.6512 and 0.11971570659257974 329s Multiply -6.183459904354655 and 0.11971570659257974 329s Multiply 0.865 and 0.4769911834315142 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Multiply -1 and 10.5109 329s Multiply -10.5109 and 0.11971570659257974 329s Multiply -1.2583198204239463 and 0.11971570659257974 329s Multiply 0.493002 and 0.8601567435315477 329s Multiply -1 and 26.1257 329s Multiply -26.1257 and 0.11971570659257974 329s Multiply -3.1276566357257605 and 0.11971570659257974 329s Multiply 0.322912 and 0.6876814038335244 329s Multiply -1 and 3.14236 329s Multiply -3.14236 and 0.11971570659257974 329s Multiply -0.37618984776825887 and 0.11971570659257974 329s Multiply 0.140191 and 0.9559632257698577 329s Multiply -1 and 57.7997 329s Multiply -57.7997 and 0.11971570659257974 329s Multiply -6.919531926339132 and 0.11971570659257974 329s Multiply 0.04081 and 0.43675772011205416 329s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s Adding _refln.form_factor_table, found pre-existing names: ['_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl'] 329s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 329s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 329s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 329s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 329s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 329s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.adp_type'] 329s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 329s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 329s Executing function for _atom_site.site_symmetry_multiplicity: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 329s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 329s Executing function for _atom_site.fract_xyz: 329s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 329s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 329s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 329s Function passed variables 0.5505 0.6374 0.1605 329s Function passed variables 0.4009 0.5162 0.229 329s Function passed variables 0.2501 0.5707 0.6014 329s Function passed variables 0.417 0.693 0.4954 329s Function passed variables 0.3145 0.6704 0.6425 329s Function passed variables 0.2789 0.7488 0.8378 329s Function passed variables 0.3417 0.8529 0.8859 329s Function passed variables 0.4445 0.8778 0.7425 329s Function passed variables 0.4797 0.7975 0.5487 329s Function passed variables 0.4549 0.6092 0.2873 329s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 329s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 329s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Function passed variables [0.5505, 0.6374, 0.1605] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.operation_xyz'] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 329s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 329s Aliases for _space_group_symop.r: [] 329s Executing function for _space_group_symop.r: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 329s Aliases for _space_group_symop.seitz_matrix: [] 329s Executing function for _space_group_symop.seitz_matrix: 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 329s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 329s Function passed variables '+x,+y,+z' 329s Multiply 1 and 1 329s Multiply 1 and 1 329s Multiply 1 and 1 329s Function passed variables '1/2-x,1/2+y,-z' 329s Multiply 1 and 1 329s Multiply -1 and 1 329s Multiply 1 and 1 329s Multiply 1 and 1 329s Multiply -1 and 1 329s Function passed variables '-x,-y,-z' 329s Multiply -1 and 1 329s Multiply -1 and 1 329s Multiply -1 and 1 329s Function passed variables '1/2+x,1/2-y,+z' 329s Multiply 1 and 1 329s Multiply 1 and 1 329s Multiply 1 and 1 329s Multiply -1 and 1 329s Multiply 1 and 1 329s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 329s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 329s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 329s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} 329s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 329s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 329s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 329s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 329s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 329s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 329s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} 329s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 329s Aliases for _space_group_symop.t: [] 329s Executing function for _space_group_symop.t: 329s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 329s Function passed variables array([[1., 0., 0., 0.], 329s [0., 1., 0., 0.], 329s [0., 0., 1., 0.], 329s [0., 0., 0., 1.]]) 329s Function passed variables array([[-1. , 0. , 0. , 0.5], 329s [ 0. , 1. , 0. , 0.5], 329s [ 0. , 0. , -1. , 0. ], 329s [ 0. , 0. , 0. , 1. ]]) 329s Function passed variables array([[-1., 0., 0., 0.], 329s [ 0., -1., 0., 0.], 329s [ 0., 0., -1., 0.], 329s [ 0., 0., 0., 1.]]) 329s Function passed variables array([[ 1. , 0. , 0. , 0.5], 329s [ 0. , -1. , 0. , 0.5], 329s [ 0. , 0. , 1. , 0. ], 329s [ 0. , 0. , 0. , 1. ]]) 329s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 329s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 329s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 329s Aliases for _space_group.multiplicity: [] 329s Executing function for _space_group.multiplicity: 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Set _space_group.multiplicity to derived value 4 329s Function passed variables [0.4009, 0.5162, 0.229] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.2501, 0.5707, 0.6014] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.417, 0.693, 0.4954] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.3145, 0.6704, 0.6425] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.2789, 0.7488, 0.8378] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.3417, 0.8529, 0.8859] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.4445, 0.8778, 0.7425] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.4797, 0.7975, 0.5487] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Function passed variables [0.4549, 0.6092, 0.2873] 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s _space_group.multiplicity: is_value True provide_value True value 4 329s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 329s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 329s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 329s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 329s Executing function for _atom_site.type_symbol: 329s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s Function passed variables 'o1' 329s Function passed variables 'o2' 329s Function passed variables 'o3' 329s Function passed variables 'c1' 329s Function passed variables 'c2' 329s Function passed variables 'c3' 329s Function passed variables 'c4' 329s Function passed variables 'c5' 329s Function passed variables 'c6' 329s Function passed variables 'c7' 329s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 329s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 329s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 329s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 329s Executing function for _atom_type_scat.dispersion: 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s Function passed variables 0.047 0.032 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 329s Aliases for _reflns.apply_dispersion_to_fcalc: [] 329s **Tried pullbacks, obtained for reflns {} 329s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 329s Function passed variables 0.017 0.009 329s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 329s Function passed variables 0.0 0.0 329s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 329s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 329s Turning [0.3239, 0.5687, 3.14236] into string 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 329s Multiply 4.0 and (4.072055605205534+0.032j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 329s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 329s Executing function for _atom_site.tensor_beta: 329s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 329s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 329s Function passed variables 'o1' 'uani' 0.035 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 329s Aliases for _atom_site_aniso.matrix_u: [] 329s Executing function for _atom_site_aniso.matrix_u: 329s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 329s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 329s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 329s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 329s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 329s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 329s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 329s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 329s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 329s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 329s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 329s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 329s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 329s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 329s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 329s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13'] 329s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 329s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 329s Aliases for _cell.convert_uij_to_betaij: [] 329s Executing function for _cell.convert_uij_to_betaij: 329s Multiply 1.4142 and 3.141592653589793 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 329s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 329s Executing function for _cell.reciprocal_length_a: 329s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 329s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 329s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 329s Executing function for _cell.reciprocal_length_b: 329s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 329s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 329s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 329s Executing function for _cell.reciprocal_length_c: 329s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 329s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 329s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 329s [0. , 0.08920574, 0. ], 329s [0. , 0. , 0.20327278]]) 329s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Multiply matrix([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 329s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 329s [-0.00317061, 0.01307879, -0.00277429], 329s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'o2' 'uiso' 0.033 None 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 329s Aliases for _cell.convert_uiso_to_uij: [] 329s Executing function for _cell.convert_uiso_to_uij: 329s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 329s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 329s Executing function for _cell.reciprocal_angle_beta: 329s _cell.angle_alpha: is_value False provide_value True value '90.00000' 329s _cell.angle_gamma: is_value False provide_value True value '90.00000' 329s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s _cell.angle_alpha: is_value False provide_value True value '90.00000' 329s _cell.angle_gamma: is_value False provide_value True value '90.00000' 329s Multiply 1.0 and 1.0 329s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 329s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 329s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 329s Executing function for _cell.reciprocal_angle_alpha: 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s _cell.angle_gamma: is_value False provide_value True value '90.00000' 329s Multiply -0.014539825647274367 and 6.123233995736766e-17 329s _cell.angle_alpha: is_value False provide_value True value '90.00000' 329s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 329s _cell.angle_gamma: is_value False provide_value True value '90.00000' 329s Multiply 0.9998942911478927 and 1.0 329s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 329s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 329s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 329s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 329s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 329s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 329s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 329s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 329s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 329s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'o3' 'uani' 0.043 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 329s [-0.003, 0.033, -0.007], 329s [ 0.018, -0.007, 0.064]]) 329s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 329s [-0.00118898, 0.01307879, -0.00277429], 329s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'c1' 'uani' 0.029 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 329s [ 0. , 0.036, -0.004], 329s [ 0.005, -0.004, 0.023]]) 329s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 329s [ 0. , 0.01426777, -0.00158531], 329s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'c2' 'uani' 0.031 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 329s [ 0.003, 0.032, -0.007], 329s [ 0.003, -0.007, 0.035]]) 329s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 329s [ 0.00118898, 0.01268246, -0.00277429], 329s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'c3' 'uani' 0.04 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 329s [ 0.011, 0.041, -0.01 ], 329s [ 0.003, -0.01 , 0.035]]) 329s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 329s [ 0.0043596 , 0.0162494 , -0.00396327], 329s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'c4' 'uani' 0.045 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 329s [ 0.014, 0.034, -0.01 ], 329s [-0.006, -0.01 , 0.045]]) 329s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 329s [ 0.00554858, 0.01347511, -0.00396327], 329s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'c5' 'uani' 0.045 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 329s [ 0.011, 0.042, -0.01 ], 329s [-0.002, -0.01 , 0.035]]) 329s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 329s [ 0.0043596 , 0.01664573, -0.00396327], 329s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'c6' 'uani' 0.038 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 329s [ 0.003, 0.026, -0.005], 329s [-0.002, -0.005, 0.044]]) 329s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 329s [ 0.00118898, 0.0103045 , -0.00198163], 329s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Function passed variables 'c7' 'uani' 0.029 None 329s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 329s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 329s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 329s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 329s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 329s Multiply array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 329s [ 0.005, 0.028, -0.002], 329s [ 0.006, -0.002, 0.031]]) 329s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 329s [ 0.00198163, 0.01109715, -0.00079265], 329s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 329s [0. , 0.39632687, 0. ], 329s [0. , 0. , 0.90310853]]) 329s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 329s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 329s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 329s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 329s Aliases for _space_group_symop.rt: [] 329s Executing function for _space_group_symop.rt: 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Function passed variables array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Function passed variables array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Function passed variables array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Function passed variables array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 329s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 329s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 329s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 329s Multiply 6.283185307179586 and 0.48150000000000004 329s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 329s [-0.00122291, 0.00518347, -0.00250548], 329s [ 0.00592163, -0.00250548, 0.03507102]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 329s Multiply 6.283185307179586 and -0.48150000000000004 329s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 329s [-0.00122291, 0.00518347, -0.00250548], 329s [ 0.00592163, -0.00250548, 0.03507102]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 329s Multiply 6.283185307179586 and -0.48150000000000004 329s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 329s [-0.00122291, 0.00518347, -0.00250548], 329s [ 0.00592163, -0.00250548, 0.03507102]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 329s Multiply 6.283185307179586 and 0.48150000000000004 329s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 329s Multiply 4.0 and (4.072055605205534+0.032j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 329s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 329s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 329s Multiply 6.283185307179586 and 0.687 329s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 329s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 329s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 329s Multiply 6.283185307179586 and -0.687 329s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 329s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 329s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 329s Multiply 6.283185307179586 and -0.687 329s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 329s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 329s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 329s Multiply 6.283185307179586 and 0.687 329s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 329s Multiply 4.0 and (4.072055605205534+0.032j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 329s [-0.00045859, 0.00518347, -0.00250548], 329s [ 0.00626996, -0.00250548, 0.05219872]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 329s Multiply 6.283185307179586 and 1.8042000000000002 329s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 329s [-0.00045859, 0.00518347, -0.00250548], 329s [ 0.00626996, -0.00250548, 0.05219872]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 329s Multiply 6.283185307179586 and -1.8042000000000002 329s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 329s [-0.00045859, 0.00518347, -0.00250548], 329s [ 0.00626996, -0.00250548, 0.05219872]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 329s Multiply 6.283185307179586 and -1.8042000000000002 329s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 329s [-0.00045859, 0.00518347, -0.00250548], 329s [ 0.00626996, -0.00250548, 0.05219872]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 329s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 329s Multiply 6.283185307179586 and 1.8042000000000002 329s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 329s Multiply 4.0 and (2.474040613088555+0.009j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 329s [ 0. , 0.0056547 , -0.0014317 ], 329s [ 0.00174166, -0.0014317 , 0.01875892]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 329s Multiply 6.283185307179586 and 1.4862 329s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 329s [ 0. , 0.0056547 , -0.0014317 ], 329s [ 0.00174166, -0.0014317 , 0.01875892]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 329s Multiply 6.283185307179586 and -1.4862 329s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 329s [ 0. , 0.0056547 , -0.0014317 ], 329s [ 0.00174166, -0.0014317 , 0.01875892]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 329s Multiply 6.283185307179586 and -1.4862 329s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 329s [ 0. , 0.0056547 , -0.0014317 ], 329s [ 0.00174166, -0.0014317 , 0.01875892]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 329s Multiply 6.283185307179586 and 1.4862 329s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 329s Multiply 4.0 and (2.474040613088555+0.009j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 329s [ 0.00045859, 0.0050264 , -0.00250548], 329s [ 0.00104499, -0.00250548, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 329s Multiply 6.283185307179586 and 1.9274999999999998 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 329s [ 0.00045859, 0.0050264 , -0.00250548], 329s [ 0.00104499, -0.00250548, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 329s Multiply 6.283185307179586 and -1.9274999999999998 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 329s [ 0.00045859, 0.0050264 , -0.00250548], 329s [ 0.00104499, -0.00250548, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 329s Multiply 6.283185307179586 and -1.9274999999999998 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 329s [ 0.00045859, 0.0050264 , -0.00250548], 329s [ 0.00104499, -0.00250548, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 329s Multiply 6.283185307179586 and 1.9274999999999998 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 329s Multiply 4.0 and (2.474040613088555+0.009j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 329s [ 0.00168151, 0.00644007, -0.00357926], 329s [ 0.00104499, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 329s Multiply 6.283185307179586 and 2.5134 329s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 329s [ 0.00168151, 0.00644007, -0.00357926], 329s [ 0.00104499, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 329s Multiply 6.283185307179586 and -2.5134 329s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 329s [ 0.00168151, 0.00644007, -0.00357926], 329s [ 0.00104499, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 329s Multiply 6.283185307179586 and -2.5134 329s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 329s [ 0.00168151, 0.00644007, -0.00357926], 329s [ 0.00104499, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 329s Multiply 6.283185307179586 and 2.5134 329s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 329s Multiply 4.0 and (2.474040613088555+0.009j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 329s [ 0.0021401 , 0.00534055, -0.00357926], 329s [-0.00208999, -0.00357926, 0.03670223]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 329s Multiply 6.283185307179586 and 2.6577 329s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 329s [ 0.0021401 , 0.00534055, -0.00357926], 329s [-0.00208999, -0.00357926, 0.03670223]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 329s Multiply 6.283185307179586 and -2.6577 329s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 329s [ 0.0021401 , 0.00534055, -0.00357926], 329s [-0.00208999, -0.00357926, 0.03670223]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 329s Multiply 6.283185307179586 and -2.6577 329s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 329s [ 0.0021401 , 0.00534055, -0.00357926], 329s [-0.00208999, -0.00357926, 0.03670223]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 329s Multiply 6.283185307179586 and 2.6577 329s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 329s Multiply 4.0 and (2.474040613088555+0.009j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 329s [ 0.00168151, 0.00659715, -0.00357926], 329s [-0.00069666, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 329s Multiply 6.283185307179586 and 2.2275 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 329s [ 0.00168151, 0.00659715, -0.00357926], 329s [-0.00069666, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 329s Multiply 6.283185307179586 and -2.2275 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 329s [ 0.00168151, 0.00659715, -0.00357926], 329s [-0.00069666, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 329s Multiply 6.283185307179586 and -2.2275 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 329s [ 0.00168151, 0.00659715, -0.00357926], 329s [-0.00069666, -0.00357926, 0.02854618]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 329s Multiply 6.283185307179586 and 2.2275 329s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 329s Multiply 4.0 and (2.474040613088555+0.009j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 329s [ 0.00045859, 0.00408395, -0.00178963], 329s [-0.00069666, -0.00178963, 0.03588662]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 329s Multiply 6.283185307179586 and 1.6461 329s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 329s [ 0.00045859, 0.00408395, -0.00178963], 329s [-0.00069666, -0.00178963, 0.03588662]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 329s Multiply 6.283185307179586 and -1.6461 329s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 329s [ 0.00045859, 0.00408395, -0.00178963], 329s [-0.00069666, -0.00178963, 0.03588662]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) 329s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[-1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 329s Multiply 6.283185307179586 and -1.6461 329s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 329s [ 0.00045859, 0.00408395, -0.00178963], 329s [-0.00069666, -0.00178963, 0.03588662]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) 329s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[ 1., 0., 0.], 329s [ 0., -1., 0.], 329s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 329s Multiply 6.283185307179586 and 1.6461 329s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 329s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 329s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 329s Multiply 4.0 and 1.0 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 329s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 329s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 329s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 329s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 329s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 329s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 329s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 329s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 329s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 329s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 329s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 329s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 329s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 329s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 329s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 329s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 329s Multiply 4.0 and (2.474040613088555+0.009j) 329s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 329s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 329s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 329s [ 0.00076432, 0.0043981 , -0.00071585], 329s [ 0.00208999, -0.00071585, 0.02528376]]) 329s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) 329s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 329s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 329s Multiply array([[1., 0., 0.], 329s [0., 1., 0.], 329s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 329s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 329s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 329s Multiply 6.283185307179586 and 0.8619 329s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 329s Multiply -1 and array([0, 0, 3]) 329s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 329s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 329s [ 0., 1., 0.], 329s [ 0., 0., -1.]]) 329s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 329s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 329s [ 0.00076432, 0.0043981 , -0.00071585], 329s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 330s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 330s Multiply 6.283185307179586 and -0.8619 330s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 330s Multiply -1 and array([0, 0, 3]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 330s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 330s Multiply 6.283185307179586 and -0.8619 330s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 330s Multiply -1 and array([0, 0, 3]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 330s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 330s Multiply 6.283185307179586 and 0.8619 330s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 330s _space_group.multiplicity: is_value True provide_value True value 4 330s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 330s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 330s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.adp_type'] 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 330s Multiply 4.0 and (7.136183774059499+0.032j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 330s Multiply 6.283185307179586 and 0.7978999999999999 330s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 330s Multiply 6.283185307179586 and 0.9769 330s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 330s Multiply 6.283185307179586 and -0.7978999999999999 330s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 330s Multiply 6.283185307179586 and 0.023100000000000037 330s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 330s Multiply 4.0 and (7.136183774059499+0.032j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 330s Multiply 6.283185307179586 and 0.7452 330s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 330s Multiply 6.283185307179586 and 0.7872 330s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 330s Multiply 6.283185307179586 and -0.7452 330s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 330s Multiply 6.283185307179586 and 0.21280000000000002 330s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 330s Multiply 4.0 and (7.136183774059499+0.032j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 330s Multiply 6.283185307179586 and 1.1721 330s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 330s Multiply 6.283185307179586 and 0.46929999999999994 330s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 330s Multiply 6.283185307179586 and -1.1721 330s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 330s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 330s Multiply 6.283185307179586 and 0.5307000000000001 330s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.954241951340578+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 330s Multiply 6.283185307179586 and 1.1884 330s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 330s Multiply 6.283185307179586 and 0.6976 330s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 330s Multiply 6.283185307179586 and -1.1884 330s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 330s Multiply 6.283185307179586 and 0.30240000000000006 330s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.954241951340578+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 330s Multiply 6.283185307179586 and 1.3129 330s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 330s Multiply 6.283185307179586 and 0.5278999999999999 330s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 330s Multiply 6.283185307179586 and -1.3129 330s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 330s Multiply 6.283185307179586 and 0.47209999999999996 330s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.954241951340578+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.972555898138409 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 330s Multiply 6.283185307179586 and 1.5866 330s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.958730971732089 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 330s Multiply 6.283185307179586 and 0.41100000000000014 330s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.972555898138409 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 330s Multiply 6.283185307179586 and -1.5866 330s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.958730971732089 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 330s Multiply 6.283185307179586 and 0.589 330s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.954241951340578+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 330s Multiply 6.283185307179586 and 1.7388 330s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 330s Multiply 6.283185307179586 and 0.46699999999999997 330s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 330s Multiply 6.283185307179586 and -1.7388 330s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 330s Multiply 6.283185307179586 and 0.533 330s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.954241951340578+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.972403145927135 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 330s Multiply 6.283185307179586 and 1.6203 330s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 330s Multiply 6.283185307179586 and 0.6353000000000001 330s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.972403145927135 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 330s Multiply 6.283185307179586 and -1.6203 330s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 330s Multiply 6.283185307179586 and 0.3647 330s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.954241951340578+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 330s Multiply 6.283185307179586 and 1.3462 330s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 330s Multiply 6.283185307179586 and 0.7487999999999999 330s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 330s Multiply 6.283185307179586 and -1.3462 330s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 330s Multiply 6.283185307179586 and 0.2512 330s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.954241951340578+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 330s Multiply 6.283185307179586 and 0.8965 330s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 330s Multiply 6.283185307179586 and 0.8219 330s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 330s Multiply 6.283185307179586 and -0.8965 330s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 330s Multiply -1 and array([0, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 330s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 330s Multiply 6.283185307179586 and 0.17810000000000004 330s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 330s _space_group.multiplicity: is_value True provide_value True value 4 330s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 330s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 330s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.adp_type'] 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 330s Multiply 4.0 and (7.0055715899384134+0.032j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 330s Multiply 6.283185307179586 and 1.3484 330s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 330s Multiply 6.283185307179586 and 0.9264 330s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 330s Multiply 6.283185307179586 and -1.3484 330s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 330s [-0.00122291, 0.00518347, -0.00250548], 330s [ 0.00592163, -0.00250548, 0.03507102]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 330s Multiply 6.283185307179586 and 1.0736 330s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 330s Multiply 4.0 and (7.0055715899384134+0.032j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 330s Multiply 6.283185307179586 and 1.1461000000000001 330s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 330s Multiply 6.283185307179586 and 0.8863 330s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 330s Multiply 6.283185307179586 and -1.1461000000000001 330s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 330s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 330s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 330s Multiply 6.283185307179586 and 1.1137000000000001 330s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 330s Multiply 4.0 and (7.0055715899384134+0.032j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 330s Multiply 6.283185307179586 and 1.4222000000000001 330s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 330s Multiply 6.283185307179586 and 0.7192 330s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 330s Multiply 6.283185307179586 and -1.4222000000000001 330s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 330s [-0.00045859, 0.00518347, -0.00250548], 330s [ 0.00626996, -0.00250548, 0.05219872]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 330s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 330s Multiply 6.283185307179586 and 1.2808000000000002 330s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.815547239854071+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 330s Multiply 6.283185307179586 and 1.6054 330s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.965677067624235 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 330s Multiply 6.283185307179586 and 0.7806 330s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 330s Multiply 6.283185307179586 and -1.6054 330s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 330s [ 0. , 0.0056547 , -0.0014317 ], 330s [ 0.00174166, -0.0014317 , 0.01875892]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.965677067624235 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 330s Multiply 6.283185307179586 and 1.2194 330s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.815547239854071+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 330s Multiply 6.283185307179586 and 1.6274 330s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 330s Multiply 6.283185307179586 and 0.7133999999999999 330s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 330s Multiply 6.283185307179586 and -1.6274 330s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 330s [ 0.00045859, 0.0050264 , -0.00250548], 330s [ 0.00104499, -0.00250548, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 330s Multiply 6.283185307179586 and 1.2866 330s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.815547239854071+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 330s Multiply 6.283185307179586 and 1.8655 330s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 330s Multiply 6.283185307179586 and 0.6321000000000002 330s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 330s Multiply 6.283185307179586 and -1.8655 330s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 330s [ 0.00168151, 0.00644007, -0.00357926], 330s [ 0.00104499, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 330s Multiply 6.283185307179586 and 1.3679 330s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.815547239854071+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 330s Multiply 6.283185307179586 and 2.0805 330s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 330s Multiply 6.283185307179586 and 0.6253000000000001 330s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 330s Multiply 6.283185307179586 and -2.0805 330s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 330s [ 0.0021401 , 0.00534055, -0.00357926], 330s [-0.00208999, -0.00357926, 0.03670223]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 330s Multiply 6.283185307179586 and 1.3747 330s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.815547239854071+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 330s Multiply 6.283185307179586 and 2.0648 330s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 330s Multiply 6.283185307179586 and 0.6908 330s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 330s Multiply 6.283185307179586 and -2.0648 330s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 330s [ 0.00168151, 0.00659715, -0.00357926], 330s [-0.00069666, -0.00357926, 0.02854618]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 330s Multiply 6.283185307179586 and 1.3092000000000001 330s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.815547239854071+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 330s Multiply 6.283185307179586 and 1.8259 330s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 330s Multiply 6.283185307179586 and 0.7690999999999999 330s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 330s Multiply 6.283185307179586 and -1.8259 330s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 330s [ 0.00045859, 0.00408395, -0.00178963], 330s [-0.00069666, -0.00178963, 0.03588662]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 330s Multiply 6.283185307179586 and 1.2309 330s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 330s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 330s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 330s Multiply 4.0 and 1.0 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 330s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 330s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 330s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 330s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 330s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 330s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 330s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 330s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 330s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 330s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 330s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 330s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 330s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 330s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 330s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 330s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 330s Multiply 4.0 and (4.815547239854071+0.009j) 330s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 330s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 330s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) 330s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[1., 0., 0.], 330s [0., 1., 0.], 330s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 330s Multiply 6.283185307179586 and 1.3514 330s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., 1., 0.], 330s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 330s Multiply 6.283185307179586 and 0.8669999999999999 330s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) 330s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s ._atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[-1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 330s Multiply 6.283185307179586 and -1.3514 330s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 330s Multiply -1 and array([1, 1, 1]) 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 330s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 330s [ 0.00076432, 0.0043981 , -0.00071585], 330s [ 0.00208999, -0.00071585, 0.02528376]]) 330s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) 330s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 330s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 330s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 330s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 330s Multiply array([[ 1., 0., 0.], 330s [ 0., -1., 0.], 330s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 330s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 330s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 330s Multiply 6.283185307179586 and 1.133 330s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 330s _space_group.multiplicity: is_value True provide_value True value 4 330s Adding _refln.f_complex, found pre-existing names: ['_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.form_factor_table'] 330s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 330s _refln.f_complex: is_value True provide_value True value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 330s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 330s Set _refln.f_complex to derived value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 330s Function passed variables (-24.483011935688936-0.1453151387314724j) 330s Function passed variables (-32.10013070476692-0.022105624142555236j) 330s Function passed variables (6.968572973478578+0.035679441751802266j) 330s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.form_factor_table'] 330s _refln.f_complex: is_value True provide_value False value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 332s Turning [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] into string 332s _refln.f_calc: is_value True provide_value False value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 332s Turning [24.48344317968025, 32.100138316239985, 6.9686643131420665] into string 332s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 332s Set _refln.F_calc to derived value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 332s CIF_CORE3.0.06 is a DDLm dictionary 332s Import mode All applied to following frames 332s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 332s TEMPL_ATTR1.4.08 is a DDLm dictionary 332s Import mode All applied to following frames 332s [] 332s Loopable cats:[] 332s Expansion list:{} 332s Expansion cat/obj values: {} 332s Keys for categories{} 332s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 332s COM_VAL1.4.05 is a DDLm dictionary 332s Import mode All applied to following frames 332s [] 332s Loopable cats:[] 332s Expansion list:{} 332s Expansion cat/obj values: {} 332s Keys for categories{} 332s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 332s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 332s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 332s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 332s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 332s Doing full dictionary initialisation 332s Target id: _refln.f_complex 332s Found explicit loop category alias: r for refln 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type_scat 332s Target id: _cell.vector_c 332s Target id: _display_colour.rgb 332s Found explicit loop category alias: c for display_colour 332s Target id: _cell.reciprocal_angle_alpha 332s Found explicit loop category alias: c for cell 332s Target id: _atom_sites_cartn_transform.mat_22 332s Target id: _atom_sites_cartn_transform.mat_21 332s Target id: _space_group_symop.id 332s Target id: _atom_sites_fract_transform.matrix 332s Found explicit loop category alias: a for atom_sites_fract_transform 332s Target id: _diffrn_reflns_transf_matrix.tij 332s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 332s Target id: _atom_site_aniso.matrix_u 332s Found explicit loop category alias: a for atom_site_aniso 332s Target id: _refine_diff.density_rms 332s Target id: _diffrn_orient_refln.hkl 332s Found explicit loop category alias: a for diffrn_orient_refln 332s Target id: _atom_sites_cartn_transform.mat_33 332s Target id: _atom_site_aniso.matrix_b 332s Found explicit loop category alias: a for atom_site_aniso 332s Target id: atom_type 332s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 332s typelist = list() 332s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_atom_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for __pi1 in __loop_range1: 332s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 332s if type not in typelist: 332s typelist = drel_runtime.aug_append(typelist,type) 332s 332s 332s 332s for type in copy(typelist): 332s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 332s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 332s 332s 332s 332s Target id: _atom_sites_fract_transform.vector 332s Found explicit loop category alias: t for atom_sites_fract_transform 332s Target id: _cell.reciprocal_length_a 332s Target id: _geom_hbond.distance_ha 332s Found explicit loop category alias: g for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _atom_sites_cartn_transform.vector 332s Target id: _atom_type.radius_contact 332s Target id: _diffrn_standard_refln.hkl 332s Found explicit loop category alias: d for diffrn_standard_refln 332s Target id: _cell.convert_uiso_to_uij 332s Found explicit loop category alias: c for cell 332s Target id: _cell.atomic_mass 332s Target id: _exptl_crystal.f_000 332s Target id: _refln.f_meas 332s Target id: _refln.b_meas 332s Target id: _cell.metric_tensor 332s Found explicit loop category alias: c for cell 332s Target id: _atom_sites_cartn_transform.mat_11 332s Target id: _model_site.adp_matrix_beta 332s Found explicit loop category alias: m for model_site 332s Set sub_subject to atom_site 332s Set sub_subject to space_group_symop 332s Target id: _refine_diff.density_min 332s Target id: _refln.sin_theta_over_lambda 332s Found explicit loop category alias: r for refln 332s Target id: _refine_ls.r_factor_all 332s Target id: _cell.vector_a 332s Target id: _refine_ls.f_calc_precision 332s Target id: _geom_contact.distance 332s Found explicit loop category alias: c for geom_contact 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _space_group.multiplicity 332s Target id: _cell.reciprocal_vector_a 332s Found explicit loop category alias: c for cell 332s Target id: _refln.a_meas 332s Target id: _atom_site.site_symmetry_multiplicity 332s Found explicit loop category alias: a for atom_site 332s Target id: _cell.reciprocal_angle_beta 332s Found explicit loop category alias: c for cell 332s Target id: _geom_hbond.distance_dh 332s Found explicit loop category alias: g for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _reflns.limit_min 332s Found explicit loop category alias: t for reflns 332s Target id: _space_group_symop.r 332s Target id: _reflns_shell.d_res_limits 332s Found explicit loop category alias: s for reflns_shell 332s Target id: _refln.b_calc 332s Target id: _geom_hbond.distance_da 332s Found explicit loop category alias: g for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _atom_site.tensor_beta 332s Found explicit loop category alias: a for atom_site 332s Target id: _cell.orthogonal_matrix 332s Found explicit loop category alias: c for cell 332s Target id: _atom_sites_cartn_transform.matrix 332s Target id: _refln.phase_calc 332s Target id: geom_angle 332s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 332s dmin = ciffile['_geom.bond_distance_min'] 332s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for i in __loop_range1: 332s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 332s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for j in __loop_range2: 332s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 332s continue 332s 332s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 332s 332s d1 = numpy.linalg.norm( v1) 332s 332s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 332s continue 332s 332s 332s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 332s 332s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range3 = range(len(ciffile[__pycitems[0]])) 332s __loop_range3 = [a for a in __loop_range3 if a > j] 332s for k in __loop_range3: 332s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 332s continue 332s 332s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 332s 332s d2 = numpy.linalg.norm( v2) 332s 332s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 332s continue 332s 332s 332s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 332s 332s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 332s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 332s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 332s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 332s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 332s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 332s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 332s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 332s 332s 332s 332s 332s 332s 332s 332s 332s Target id: _cell.convert_uij_to_betaij 332s Found explicit loop category alias: c for cell 332s Target id: _model_site.cartn_xyz 332s Found explicit loop category alias: m for model_site 332s Target id: _atom_sites_cartn_transform.mat_23 332s Target id: _atom_site_aniso.type_symbol 332s Target id: _refln.f_calc 332s Target id: _refln.f_squared_meas 332s Target id: _refln.f_squared_meas_su 332s Target id: _atom_sites_cartn_transform.mat_32 332s Target id: geom_contact 332s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 332s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for __pi1 in __loop_range1: 332s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 332s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 332s 332s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for __pi2 in __loop_range2: 332s if ciffile["_model_site.symop"][__pi2]!='1_555': 332s continue 332s 332s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 332s 332s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 332s 332s label = ciffile["_model_site.label"][__pi2] 332s 332s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_space_group_symop.id'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range3 = range(len(ciffile[__pycitems[0]])) 332s for ns in __loop_range3: 332s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 332s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 332s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 332s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 332s tran = list( StarList([i,j,k])) 332s bxyz = drel_runtime.drel_add(axyz,tran) 332s 332s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 332s 332s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 332s 332s if dradc: 332s continue 332s 332s 332s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 332s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 332s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 332s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 332s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s Target id: _atom_type.number_in_cell 332s Found explicit loop category alias: t for atom_type 332s Target id: _atom_type_scat.cromer_mann_coeffs 332s Found explicit loop category alias: t for atom_type_scat 332s Target id: _diffrn_orient_matrix.ubij 332s Found explicit loop category alias: o for diffrn_orient_matrix 332s Target id: _atom_sites_cartn_transform.mat_12 332s Target id: _geom_bond.distance 332s Found explicit loop category alias: b for geom_bond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _cell.reciprocal_angle_gamma 332s Found explicit loop category alias: c for cell 332s Target id: geom_torsion 332s Syntax error at position 1410, line 46060 token =, value = 332s Surrounding text: .atom_site_label_1 = m1.label 332s .atom_site_label_2 *= m2.label 332s .atom_site_label_3 = m3.label 332s 332s Syntax error in method for geom_torsion; leaving as is 332s ("", 'SyntaxError()') 332s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 332s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 332s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 332s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 332s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 332s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 332s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 332s tok = call_errorfunc(self.errorfunc, errtoken, self) 332s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 332s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 332s r = errorfunc(token) 332s ^^^^^^^^^^^^^^^^ 332s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 332s raise SyntaxError 332s None 332s Target id: _space_group_symop.t 332s Target id: _diffrn_reflns.limit_max 332s Found explicit loop category alias: t for diffrn_reflns 332s Target id: _cell.reciprocal_vector_c 332s Found explicit loop category alias: c for cell 332s Target id: _atom_sites_cartn_transform.mat_13 332s Target id: _refine_diff.density_max 332s Target id: _cell_measurement_refln.hkl 332s Found explicit loop category alias: c for cell_measurement_refln 332s Target id: _cell.reciprocal_length_c 332s Target id: _refln.a_calc 332s Target id: _refln.f_meas_su 332s Target id: _atom_type_scat.dispersion 332s Found explicit loop category alias: s for atom_type_scat 332s Target id: _space_group_symop.seitz_matrix 332s Target id: _diffrn_refln.hkl 332s Found explicit loop category alias: a for diffrn_refln 332s Target id: _atom_type_scat.dispersion_imag 332s Found explicit loop category alias: q for atom_type_scat 332s Target id: _cell.vector_b 332s Target id: _cell.reciprocal_vector_b 332s Found explicit loop category alias: c for cell 332s Target id: _geom_hbond.angle_dha 332s Found explicit loop category alias: a for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _refln.hkl 332s Found explicit loop category alias: r for refln 332s Target id: _space_group.crystal_system 332s Target id: _model_site.type_symbol 332s Target id: _model_site.fract_xyz 332s Found explicit loop category alias: m for model_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _refln.d_spacing 332s Target id: _geom_angle.value 332s Found explicit loop category alias: a for geom_angle 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _diffrn_reflns.limit_min 332s Found explicit loop category alias: t for diffrn_reflns 332s Target id: _reflns.limit_max 332s Found explicit loop category alias: t for reflns 332s Target id: _atom_sites_cartn_transform.mat_31 332s Target id: _cell.reciprocal_metric_tensor 332s Found explicit loop category alias: c for cell 332s Target id: _space_group_symop.rt 332s Target id: _atom_type.key 332s Target id: _atom_site.type_symbol 332s Target id: _atom_site.fract_xyz 332s Found explicit loop category alias: a for atom_site 332s Target id: _exptl_crystal.density_diffrn 332s Target id: geom_bond 332s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 332s dmin = ciffile['_geom.bond_distance_min'] 332s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for i in __loop_range1: 332s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 332s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for j in __loop_range2: 332s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 332s continue 332s 332s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 332s 332s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 332s continue 332s 332s 332s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 332s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 332s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 332s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 332s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 332s 332s 332s 332s 332s 332s 332s Target id: _cell.volume 332s Found explicit loop category alias: c for cell 332s Target id: model_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type 332s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 332s atomlist = list() 332s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_atom_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for __pi1 in __loop_range1: 332s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 332s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 332s 332s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 332s 332s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 332s 332s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 332s 332s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 332s 332s 332s molelist = list() 332s dmin = ciffile['_geom.bond_distance_min'] 332s m = 0 332s n = 0 332s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 332s if m1!=0: 332s continue 332s 332s m = drel_runtime.aug_add(m,1) 332s 332s n = drel_runtime.aug_add(n,1) 332s 332s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 332s 332s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 332s 332s while True: 332s connect = "no" 332s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 332s if m2!=m: 332s continue 332s 332s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 332s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 332s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_space_group_symop.id'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for ns in __loop_range2: 332s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 332s bxyz,tran = Closest( axyz,a2,ciffile) 332s 332s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 332s 332s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 332s 332s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 333s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 333s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 333s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 333s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 333s def SymLat (s,ciffile): 333s if s[0]==' ': 333s v = StarList([5,5,5]) 333s 333s else: 333s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 333s 333s SymLat = numpy.subtract(v,5) 333s 333s 333s return SymLat 333s 333s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 333s def Closest (v,w,ciffile): 333s d = numpy.subtract(v,w) 333s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 333s 333s Closest = list( [drel_runtime.drel_add(v,t),t]) 333s 333s 333s return Closest 333s 333s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 333s def SymKey (s,ciffile): 333s if s=='.': 333s n = 1 333s 333s else: 333s n = int( s[0]) 333s 333s SymKey = n 333s 333s 333s return SymKey 333s 333s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 333s def AtomType (s,ciffile): 333s m = len( s) 333s n = 1 333s 333s if m>1 and s[1] not in '0123456789': 333s n = 2 333s 333s 333s if m>2 and s[2] in '+-': 333s n = 3 333s 333s 333s if m>3 and s[3] in '+-': 333s n = 4 333s 333s 333s AtomType = s[0:n] 333s 333s 333s return AtomType 333s 333s Set sub_subject to space_group_symop 333s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 333s def SymEquiv (c,x,ciffile): 333s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 333s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 333s 333s 333s return SymEquiv 333s 333s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 333s def SeitzFromJones (j,ciffile): 333s joneschrs = "123456xyz/,+- " 333s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 333s 333s axis = 0 333s 333s sign = 1 333s 333s inum = 0 333s 333s for i in range(0,numpy.subtract(len( j),1)+1,1): 333s c = j[i] 333s if c not in joneschrs: 333s print( 'illegal char in symmetry xyz') 333s 333s 333s if c==' ': 333s continue 333s 333s 333s if c==',': 333s axis = drel_runtime.aug_add(axis,1) 333s inum = 0 333s 333s sign = 1 333s 333s 333s elif c=='+': 333s sign = drel_runtime.drel_dot(+1,1) 333s 333s elif c=='-': 333s sign = drel_runtime.drel_dot(-1,1) 333s 333s elif c=='x': 333s s[axis,0] = sign 333s 333s elif c=='y': 333s s[axis,1] = sign 333s 333s elif c=='z': 333s s[axis,2] = sign 333s 333s else: 333s if inum==0: 333s m = int( c) 333s 333s if inum==1 and c!='/': 333s print( 'illegal num in symmetry xyz') 333s 333s 333s if inum==2: 333s n = int( c) 333s if n==5: 333s print( 'illegal translation in symmetry xyz') 333s 333s 333s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 333s 333s sign = 1 333s 333s 333s 333s inum = drel_runtime.aug_add(inum,1) 333s 333s 333s 333s 333s 333s SeitzFromJones = s 333s 333s 333s return SeitzFromJones 333s 333s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 333s def Symop (n,t,ciffile): 333s d = drel_runtime.drel_add(t,5) 333s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 333s 333s 333s return Symop 333s 333s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 333s All recursive calls will set allow_defaults to False 333s Recursion watch: call stack: ['_atom_type.number_in_cell'] 333s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 333s Executing function for _atom_type.number_in_cell: 333s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 333s Function passed variables 'o' 333s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 333s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.adp_type'] 333s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 333s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 333s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 333s Executing function for _atom_site.type_symbol: 333s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 333s Function passed variables 'o1' 333s Function passed variables 'o2' 333s Function passed variables 'o3' 333s Function passed variables 'c1' 333s Function passed variables 'c2' 333s Function passed variables 'c3' 333s Function passed variables 'c4' 333s Function passed variables 'c5' 333s Function passed variables 'c6' 333s Function passed variables 'c7' 333s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 333s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 333s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 333s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 333s Executing function for _atom_site.site_symmetry_multiplicity: 333s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 333s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 333s Executing function for _atom_site.fract_xyz: 333s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 333s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 333s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 333s Function passed variables 0.5505 0.6374 0.1605 333s Function passed variables 0.4009 0.5162 0.229 333s Function passed variables 0.2501 0.5707 0.6014 333s Function passed variables 0.417 0.693 0.4954 333s Function passed variables 0.3145 0.6704 0.6425 333s Function passed variables 0.2789 0.7488 0.8378 333s Function passed variables 0.3417 0.8529 0.8859 333s Function passed variables 0.4445 0.8778 0.7425 333s Function passed variables 0.4797 0.7975 0.5487 333s Function passed variables 0.4549 0.6092 0.2873 333s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 333s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 333s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 333s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 333s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 333s Function passed variables [0.5505, 0.6374, 0.1605] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.operation_xyz'] 333s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 333s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 333s Aliases for _space_group_symop.r: [] 333s Executing function for _space_group_symop.r: 333s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 333s Aliases for _space_group_symop.seitz_matrix: [] 333s Executing function for _space_group_symop.seitz_matrix: 333s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 333s Function passed variables '+x,+y,+z' 333s Multiply 1 and 1 333s Multiply 1 and 1 333s Multiply 1 and 1 333s Function passed variables '1/2-x,1/2+y,-z' 333s Multiply 1 and 1 333s Multiply -1 and 1 333s Multiply 1 and 1 333s Multiply 1 and 1 333s Multiply -1 and 1 333s Function passed variables '-x,-y,-z' 333s Multiply -1 and 1 333s Multiply -1 and 1 333s Multiply -1 and 1 333s Function passed variables '1/2+x,1/2-y,+z' 333s Multiply 1 and 1 333s Multiply 1 and 1 333s Multiply 1 and 1 333s Multiply -1 and 1 333s Multiply 1 and 1 333s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 333s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 333s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 333s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 333s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 333s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 333s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 333s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 333s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 333s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 333s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 333s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 333s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 333s Aliases for _space_group_symop.t: [] 333s Executing function for _space_group_symop.t: 333s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 333s Function passed variables array([[1., 0., 0., 0.], 333s [0., 1., 0., 0.], 333s [0., 0., 1., 0.], 333s [0., 0., 0., 1.]]) 333s Function passed variables array([[-1. , 0. , 0. , 0.5], 333s [ 0. , 1. , 0. , 0.5], 333s [ 0. , 0. , -1. , 0. ], 333s [ 0. , 0. , 0. , 1. ]]) 333s Function passed variables array([[-1., 0., 0., 0.], 333s [ 0., -1., 0., 0.], 333s [ 0., 0., -1., 0.], 333s [ 0., 0., 0., 1.]]) 333s Function passed variables array([[ 1. , 0. , 0. , 0.5], 333s [ 0. , -1. , 0. , 0.5], 333s [ 0. , 0. , 1. , 0. ], 333s [ 0. , 0. , 0. , 1. ]]) 333s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 333s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 333s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 333s Aliases for _space_group.multiplicity: [] 333s Executing function for _space_group.multiplicity: 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Set _space_group.multiplicity to derived value 4 333s Function passed variables [0.4009, 0.5162, 0.229] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.2501, 0.5707, 0.6014] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.417, 0.693, 0.4954] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.3145, 0.6704, 0.6425] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.2789, 0.7488, 0.8378] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.3417, 0.8529, 0.8859] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.4445, 0.8778, 0.7425] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.4797, 0.7975, 0.5487] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Function passed variables [0.4549, 0.6092, 0.2873] 333s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 333s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 333s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[1., 0., 0.], 333s [0., 1., 0.], 333s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., 1., 0.], 333s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[-1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 333s Multiply array([[ 1., 0., 0.], 333s [ 0., -1., 0.], 333s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 333s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 333s _space_group.multiplicity: is_value True provide_value True value 4 333s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 333s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 333s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s Function passed variables 'c' 333s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 333s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.adp_type'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 333s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 333s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 333s Multiply 1.0 and 4.0 333s Function passed variables 'h' 334s xnames in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 334s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.adp_type'] 334s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 334s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol'] 334s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 334s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 334s Turning [12.0, 28.0, 0.0] into string 334s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 334s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 334s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 334s CIF_CORE3.0.06 is a DDLm dictionary 334s Import mode All applied to following frames 335s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 335s TEMPL_ATTR1.4.08 is a DDLm dictionary 335s Import mode All applied to following frames 335s [] 335s Loopable cats:[] 335s Expansion list:{} 335s Expansion cat/obj values: {} 335s Keys for categories{} 335s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 335s COM_VAL1.4.05 is a DDLm dictionary 335s Import mode All applied to following frames 335s [] 335s Loopable cats:[] 335s Expansion list:{} 335s Expansion cat/obj values: {} 335s Keys for categories{} 335s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 335s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 335s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 335s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 335s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 335s Doing full dictionary initialisation 335s Target id: _refln.f_complex 335s Found explicit loop category alias: r for refln 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_type_scat 335s Target id: _cell.vector_c 335s Target id: _display_colour.rgb 335s Found explicit loop category alias: c for display_colour 335s Target id: _cell.reciprocal_angle_alpha 335s Found explicit loop category alias: c for cell 335s Target id: _atom_sites_cartn_transform.mat_22 335s Target id: _atom_sites_cartn_transform.mat_21 335s Target id: _space_group_symop.id 335s Target id: _atom_sites_fract_transform.matrix 335s Found explicit loop category alias: a for atom_sites_fract_transform 335s Target id: _diffrn_reflns_transf_matrix.tij 335s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 335s Target id: _atom_site_aniso.matrix_u 335s Found explicit loop category alias: a for atom_site_aniso 335s Target id: _refine_diff.density_rms 335s Target id: _diffrn_orient_refln.hkl 335s Found explicit loop category alias: a for diffrn_orient_refln 335s Target id: _atom_sites_cartn_transform.mat_33 335s Target id: _atom_site_aniso.matrix_b 335s Found explicit loop category alias: a for atom_site_aniso 335s Target id: atom_type 335s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 335s typelist = list() 335s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_atom_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for __pi1 in __loop_range1: 335s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 335s if type not in typelist: 335s typelist = drel_runtime.aug_append(typelist,type) 335s 335s 335s 335s for type in copy(typelist): 335s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 335s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 335s 335s 335s 335s Target id: _atom_sites_fract_transform.vector 335s Found explicit loop category alias: t for atom_sites_fract_transform 335s Target id: _cell.reciprocal_length_a 335s Target id: _geom_hbond.distance_ha 335s Found explicit loop category alias: g for geom_hbond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _atom_sites_cartn_transform.vector 335s Target id: _atom_type.radius_contact 335s Target id: _diffrn_standard_refln.hkl 335s Found explicit loop category alias: d for diffrn_standard_refln 335s Target id: _cell.convert_uiso_to_uij 335s Found explicit loop category alias: c for cell 335s Target id: _cell.atomic_mass 335s Target id: _exptl_crystal.f_000 335s Target id: _refln.f_meas 335s Target id: _refln.b_meas 335s Target id: _cell.metric_tensor 335s Found explicit loop category alias: c for cell 335s Target id: _atom_sites_cartn_transform.mat_11 335s Target id: _model_site.adp_matrix_beta 335s Found explicit loop category alias: m for model_site 335s Set sub_subject to atom_site 335s Set sub_subject to space_group_symop 335s Target id: _refine_diff.density_min 335s Target id: _refln.sin_theta_over_lambda 335s Found explicit loop category alias: r for refln 335s Target id: _refine_ls.r_factor_all 335s Target id: _cell.vector_a 335s Target id: _refine_ls.f_calc_precision 335s Target id: _geom_contact.distance 335s Found explicit loop category alias: c for geom_contact 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _space_group.multiplicity 335s Target id: _cell.reciprocal_vector_a 335s Found explicit loop category alias: c for cell 335s Target id: _refln.a_meas 335s Target id: _atom_site.site_symmetry_multiplicity 335s Found explicit loop category alias: a for atom_site 335s Target id: _cell.reciprocal_angle_beta 335s Found explicit loop category alias: c for cell 335s Target id: _geom_hbond.distance_dh 335s Found explicit loop category alias: g for geom_hbond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _reflns.limit_min 335s Found explicit loop category alias: t for reflns 335s Target id: _space_group_symop.r 335s Target id: _reflns_shell.d_res_limits 335s Found explicit loop category alias: s for reflns_shell 335s Target id: _refln.b_calc 335s Target id: _geom_hbond.distance_da 335s Found explicit loop category alias: g for geom_hbond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _atom_site.tensor_beta 335s Found explicit loop category alias: a for atom_site 335s Target id: _cell.orthogonal_matrix 335s Found explicit loop category alias: c for cell 335s Target id: _atom_sites_cartn_transform.matrix 335s Target id: _refln.phase_calc 335s Target id: geom_angle 335s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 335s dmin = ciffile['_geom.bond_distance_min'] 335s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for i in __loop_range1: 335s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 335s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for j in __loop_range2: 335s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 335s continue 335s 335s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 335s 335s d1 = numpy.linalg.norm( v1) 335s 335s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 335s continue 335s 335s 335s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 335s 335s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range3 = range(len(ciffile[__pycitems[0]])) 335s __loop_range3 = [a for a in __loop_range3 if a > j] 335s for k in __loop_range3: 335s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 335s continue 335s 335s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 335s 335s d2 = numpy.linalg.norm( v2) 335s 335s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 335s continue 335s 335s 335s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 335s 335s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 335s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 335s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 335s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 335s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 335s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 335s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 335s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 335s 335s 335s 335s 335s 335s 335s 335s 335s Target id: _cell.convert_uij_to_betaij 335s Found explicit loop category alias: c for cell 335s Target id: _model_site.cartn_xyz 335s Found explicit loop category alias: m for model_site 335s Target id: _atom_sites_cartn_transform.mat_23 335s Target id: _atom_site_aniso.type_symbol 335s Target id: _refln.f_calc 335s Target id: _refln.f_squared_meas 335s Target id: _refln.f_squared_meas_su 335s Target id: _atom_sites_cartn_transform.mat_32 335s Target id: geom_contact 335s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 335s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for __pi1 in __loop_range1: 335s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 335s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 335s 335s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for __pi2 in __loop_range2: 335s if ciffile["_model_site.symop"][__pi2]!='1_555': 335s continue 335s 335s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 335s 335s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 335s 335s label = ciffile["_model_site.label"][__pi2] 335s 335s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_space_group_symop.id'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range3 = range(len(ciffile[__pycitems[0]])) 335s for ns in __loop_range3: 335s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 335s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 335s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 335s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 335s tran = list( StarList([i,j,k])) 335s bxyz = drel_runtime.drel_add(axyz,tran) 335s 335s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 335s 335s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 335s 335s if dradc: 335s continue 335s 335s 335s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 335s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 335s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 335s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 335s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 335s 335s 335s 335s 335s 335s 335s 335s 335s 335s 335s 335s 335s Target id: _atom_type.number_in_cell 335s Found explicit loop category alias: t for atom_type 335s Target id: _atom_type_scat.cromer_mann_coeffs 335s Found explicit loop category alias: t for atom_type_scat 335s Target id: _diffrn_orient_matrix.ubij 335s Found explicit loop category alias: o for diffrn_orient_matrix 335s Target id: _atom_sites_cartn_transform.mat_12 335s Target id: _geom_bond.distance 335s Found explicit loop category alias: b for geom_bond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _cell.reciprocal_angle_gamma 335s Found explicit loop category alias: c for cell 335s Target id: geom_torsion 335s Syntax error at position 1410, line 52114 token =, value = 335s Surrounding text: .atom_site_label_1 = m1.label 335s .atom_site_label_2 *= m2.label 335s .atom_site_label_3 = m3.label 335s 335s Syntax error in method for geom_torsion; leaving as is 335s ("", 'SyntaxError()') 335s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 335s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 335s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 335s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 335s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 335s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 335s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 335s tok = call_errorfunc(self.errorfunc, errtoken, self) 335s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 335s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 335s r = errorfunc(token) 335s ^^^^^^^^^^^^^^^^ 335s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 335s raise SyntaxError 335s None 335s Target id: _space_group_symop.t 335s Target id: _diffrn_reflns.limit_max 335s Found explicit loop category alias: t for diffrn_reflns 335s Target id: _cell.reciprocal_vector_c 335s Found explicit loop category alias: c for cell 335s Target id: _atom_sites_cartn_transform.mat_13 335s Target id: _refine_diff.density_max 335s Target id: _cell_measurement_refln.hkl 335s Found explicit loop category alias: c for cell_measurement_refln 335s Target id: _cell.reciprocal_length_c 335s Target id: _refln.a_calc 335s Target id: _refln.f_meas_su 335s Target id: _atom_type_scat.dispersion 335s Found explicit loop category alias: s for atom_type_scat 335s Target id: _space_group_symop.seitz_matrix 335s Target id: _diffrn_refln.hkl 335s Found explicit loop category alias: a for diffrn_refln 335s Target id: _atom_type_scat.dispersion_imag 335s Found explicit loop category alias: q for atom_type_scat 335s Target id: _cell.vector_b 335s Target id: _cell.reciprocal_vector_b 335s Found explicit loop category alias: c for cell 335s Target id: _geom_hbond.angle_dha 335s Found explicit loop category alias: a for geom_hbond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _refln.hkl 335s Found explicit loop category alias: r for refln 335s Target id: _space_group.crystal_system 335s Target id: _model_site.type_symbol 335s Target id: _model_site.fract_xyz 335s Found explicit loop category alias: m for model_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _refln.d_spacing 335s Target id: _geom_angle.value 335s Found explicit loop category alias: a for geom_angle 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _diffrn_reflns.limit_min 335s Found explicit loop category alias: t for diffrn_reflns 335s Target id: _reflns.limit_max 335s Found explicit loop category alias: t for reflns 335s Target id: _atom_sites_cartn_transform.mat_31 335s Target id: _cell.reciprocal_metric_tensor 335s Found explicit loop category alias: c for cell 335s Target id: _space_group_symop.rt 335s Target id: _atom_type.key 335s Target id: _atom_site.type_symbol 335s Target id: _atom_site.fract_xyz 335s Found explicit loop category alias: a for atom_site 335s Target id: _exptl_crystal.density_diffrn 335s Target id: geom_bond 335s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 335s dmin = ciffile['_geom.bond_distance_min'] 335s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for i in __loop_range1: 335s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 335s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for j in __loop_range2: 335s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 335s continue 335s 335s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 335s 335s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 335s continue 335s 335s 335s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 335s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 335s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 335s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 335s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 335s 335s 335s 335s 335s 335s 335s Target id: _cell.volume 335s Found explicit loop category alias: c for cell 335s Target id: model_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_type 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_type 335s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 335s atomlist = list() 335s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_atom_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for __pi1 in __loop_range1: 335s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 335s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 335s 335s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 335s 335s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 335s 335s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 335s 335s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 335s 335s 335s molelist = list() 335s dmin = ciffile['_geom.bond_distance_min'] 335s m = 0 335s n = 0 335s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 335s if m1!=0: 335s continue 335s 335s m = drel_runtime.aug_add(m,1) 335s 335s n = drel_runtime.aug_add(n,1) 335s 335s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 335s 335s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 335s 335s while True: 335s connect = "no" 335s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 335s if m2!=m: 335s continue 335s 335s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 335s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 335s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_space_group_symop.id'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for ns in __loop_range2: 335s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 335s bxyz,tran = Closest( axyz,a2,ciffile) 335s 335s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 335s 335s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 335s 335s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 336s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 336s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 336s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 336s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 336s def SymLat (s,ciffile): 336s if s[0]==' ': 336s v = StarList([5,5,5]) 336s 336s else: 336s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 336s 336s SymLat = numpy.subtract(v,5) 336s 336s 336s return SymLat 336s 336s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 336s def Closest (v,w,ciffile): 336s d = numpy.subtract(v,w) 336s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 336s 336s Closest = list( [drel_runtime.drel_add(v,t),t]) 336s 336s 336s return Closest 336s 336s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 336s def SymKey (s,ciffile): 336s if s=='.': 336s n = 1 336s 336s else: 336s n = int( s[0]) 336s 336s SymKey = n 336s 336s 336s return SymKey 336s 336s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 336s def AtomType (s,ciffile): 336s m = len( s) 336s n = 1 336s 336s if m>1 and s[1] not in '0123456789': 336s n = 2 336s 336s 336s if m>2 and s[2] in '+-': 336s n = 3 336s 336s 336s if m>3 and s[3] in '+-': 336s n = 4 336s 336s 336s AtomType = s[0:n] 336s 336s 336s return AtomType 336s 336s Set sub_subject to space_group_symop 336s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 336s def SymEquiv (c,x,ciffile): 336s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 336s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 336s 336s 336s return SymEquiv 336s 336s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 336s def SeitzFromJones (j,ciffile): 336s joneschrs = "123456xyz/,+- " 336s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 336s 336s axis = 0 336s 336s sign = 1 336s 336s inum = 0 336s 336s for i in range(0,numpy.subtract(len( j),1)+1,1): 336s c = j[i] 336s if c not in joneschrs: 336s print( 'illegal char in symmetry xyz') 336s 336s 336s if c==' ': 336s continue 336s 336s 336s if c==',': 336s axis = drel_runtime.aug_add(axis,1) 336s inum = 0 336s 336s sign = 1 336s 336s 336s elif c=='+': 336s sign = drel_runtime.drel_dot(+1,1) 336s 336s elif c=='-': 336s sign = drel_runtime.drel_dot(-1,1) 336s 336s elif c=='x': 336s s[axis,0] = sign 336s 336s elif c=='y': 336s s[axis,1] = sign 336s 336s elif c=='z': 336s s[axis,2] = sign 336s 336s else: 336s if inum==0: 336s m = int( c) 336s 336s if inum==1 and c!='/': 336s print( 'illegal num in symmetry xyz') 336s 336s 336s if inum==2: 336s n = int( c) 336s if n==5: 336s print( 'illegal translation in symmetry xyz') 336s 336s 336s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 336s 336s sign = 1 336s 336s 336s 336s inum = drel_runtime.aug_add(inum,1) 336s 336s 336s 336s 336s 336s SeitzFromJones = s 336s 336s 336s return SeitzFromJones 336s 336s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 336s def Symop (n,t,ciffile): 336s d = drel_runtime.drel_add(t,5) 336s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 336s 336s 336s return Symop 336s 336s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 336s All recursive calls will set allow_defaults to False 336s Recursion watch: call stack: ['_refln.F_calc'] 336s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 336s Executing function for _refln.f_calc: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 336s Aliases for _refln.f_complex: [] 336s Executing function for _refln.f_complex: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 336s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 336s Executing function for _refln.hkl: 336s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 336s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 336s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 336s Function passed variables 0 0 3 336s Function passed variables 0 1 1 336s Function passed variables 1 1 1 336s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_k', '_refln.index_h', '_refln.index_l'] 336s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 336s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} 336s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 336s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 336s Executing function for _refln.form_factor_table: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 336s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 336s Executing function for _refln.sin_theta_over_lambda: 336s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 336s Function passed variables array([0, 0, 3]) 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 336s Aliases for _cell.reciprocal_metric_tensor: [] 336s Executing function for _cell.reciprocal_metric_tensor: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 336s Aliases for _cell.reciprocal_vector_a: [] 336s Executing function for _cell.reciprocal_vector_a: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 336s Aliases for _cell.vector_b: [] 336s Executing function for _cell.vector_b: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 336s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 336s Executing function for _cell.orthogonal_matrix: 336s _cell.length_a: is_value False provide_value True value '11.520(12)' 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s Multiply 11.52 and 0.9998942911478927 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 336s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 336s Executing function for _cell.reciprocal_angle_gamma: 336s _cell.angle_alpha: is_value False provide_value True value '90.00000' 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s Multiply 6.123233995736766e-17 and -0.014539825647274367 336s _cell.angle_gamma: is_value False provide_value True value '90.00000' 336s _cell.angle_alpha: is_value False provide_value True value '90.00000' 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s Multiply 1.0 and 0.9998942911478927 336s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 336s Multiply 11.518782234023725 and 1.0 336s _cell.length_a: is_value False provide_value True value '11.520(12)' 336s Multiply -1 and 11.52 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s Multiply -11.52 and 0.9998942911478927 336s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 336s Multiply -11.518782234023725 and -1.6081226496766364e-16 336s _cell.length_b: is_value False provide_value True value '11.210(11)' 336s _cell.angle_alpha: is_value False provide_value True value '90.00000' 336s Multiply 11.21 and 1.0 336s _cell.length_a: is_value False provide_value True value '11.520(12)' 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s Multiply 11.52 and -0.014539825647274367 336s _cell.length_b: is_value False provide_value True value '11.210(11)' 336s _cell.angle_alpha: is_value False provide_value True value '90.00000' 336s Multiply 11.21 and 6.123233995736766e-17 336s _cell.length_c: is_value False provide_value True value '4.920(5)' 336s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 336s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 336s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 336s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 336s Executing function for _cell.vector_c: 336s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 336s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 336s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 336s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 336s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 336s _cell.volume: is_value False provide_value True value '635.3' 336s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 336s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 336s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 336s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 336s Aliases for _cell.reciprocal_vector_b: [] 336s Executing function for _cell.reciprocal_vector_b: 336s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 336s Aliases for _cell.vector_a: [] 336s Executing function for _cell.vector_a: 336s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 336s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 336s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 336s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 336s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 336s _cell.volume: is_value False provide_value True value '635.3' 336s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 336s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 336s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 336s Aliases for _cell.reciprocal_vector_c: [] 336s Executing function for _cell.reciprocal_vector_c: 336s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 336s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 336s _cell.volume: is_value False provide_value True value '635.3' 336s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 336s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 336s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 336s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 336s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 336s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 336s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 336s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 336s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 336s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 336s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 336s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 336s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 336s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 336s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 336s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 336s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 336s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 336s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 336s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 336s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 336s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 336s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 336s Function passed variables array([0, 1, 1]) 336s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 336s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 336s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 336s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 336s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 336s Function passed variables array([1, 1, 1]) 336s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 336s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 336s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 336s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 336s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 336s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl'] 336s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 336s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 336s Function passed variables 0.30490917676688184 336s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 336s names in cat -> ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 336s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 336s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 336s Derivation of _diffrn_radiation.probe failed, None returned 336s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 336s Derivation of _refln.form_factor_table failed, None returned 336s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 336s Derivation of _refln.f_complex failed, None returned 336s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 336s All recursive calls will set allow_defaults to True 336s Recursion watch: call stack: ['_refln.F_calc'] 336s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 336s Executing function for _refln.f_calc: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 336s Aliases for _refln.f_complex: [] 336s Executing function for _refln.f_complex: 336s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 336s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 336s Executing function for _refln.form_factor_table: 336s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 336s Function passed variables 0.30490917676688184 336s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 336s names in cat -> ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 336s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 336s Set _diffrn_radiation.probe to derived value 'x-ray' 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 336s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 336s Executing function for _atom_type_scat.cromer_mann_coeffs: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 336s Aliases for _atom_type_scat.cromer_mann_c: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 336s Aliases for _atom_type_scat.cromer_mann_a1: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 336s Aliases for _atom_type_scat.cromer_mann_b1: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 336s Aliases for _atom_type_scat.cromer_mann_a2: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 336s Aliases for _atom_type_scat.cromer_mann_b2: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 336s Aliases for _atom_type_scat.cromer_mann_a3: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 336s Aliases for _atom_type_scat.cromer_mann_b3: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 336s Aliases for _atom_type_scat.cromer_mann_a4: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 336s Turning [0.3239, 0.5687, 3.14236] into string 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 336s Aliases for _atom_type_scat.cromer_mann_b4: [] 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 336s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 336s Turning [0.3239, 0.5687, 3.14236] into string 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 336s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 336s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 336s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 336s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 336s Turning [0.3239, 0.5687, 3.14236] into string 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 336s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 13.2771 336s Multiply -13.2771 and 0.30490917676688184 336s Multiply -4.048309630851567 and 0.30490917676688184 336s Multiply 3.0485 and 0.29101898981592705 336s Multiply -1 and 5.7011 336s Multiply -5.7011 and 0.30490917676688184 336s Multiply -1.7383177076656702 and 0.30490917676688184 336s Multiply 2.2868 and 0.588587887901539 336s Multiply -1 and 0.3239 336s Multiply -0.3239 and 0.30490917676688184 336s Multiply -0.09876008235479304 and 0.30490917676688184 336s Multiply 1.5463 and 0.9703360197013864 336s Multiply -1 and 32.9089 336s Multiply -32.9089 and 0.30490917676688184 336s Multiply -10.034225607303638 and 0.30490917676688184 336s Multiply 0.867 and 0.04690985632547541 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 20.8439 336s Multiply -20.8439 and 0.30490917676688184 336s Multiply -6.355496389611209 and 0.30490917676688184 336s Multiply 2.31 and 0.1440133648720739 336s Multiply -1 and 10.2075 336s Multiply -10.2075 and 0.30490917676688184 336s Multiply -3.112360421847946 and 0.30490917676688184 336s Multiply 1.02 and 0.3871328922666993 336s Multiply -1 and 0.5687 336s Multiply -0.5687 and 0.30490917676688184 336s Multiply -0.1734018488273257 and 0.30490917676688184 336s Multiply 1.5886 and 0.9485015883890924 336s Multiply -1 and 51.6512 336s Multiply -51.6512 and 0.30490917676688184 336s Multiply -15.748924871021568 and 0.30490917676688184 336s Multiply 0.865 and 0.00821337203135163 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 10.5109 336s Multiply -10.5109 and 0.30490917676688184 336s Multiply -3.2048698660790182 and 0.30490917676688184 336s Multiply 0.493002 and 0.3763656132000125 336s Multiply -1 and 26.1257 336s Multiply -26.1257 and 0.30490917676688184 336s Multiply -7.965965679458525 and 0.30490917676688184 336s Multiply 0.322912 and 0.0881340756126474 336s Multiply -1 and 3.14236 336s Multiply -3.14236 and 0.30490917676688184 336s Multiply -0.9581344007051789 and 0.30490917676688184 336s Multiply 0.140191 and 0.7466610304373589 336s Multiply -1 and 57.7997 336s Multiply -57.7997 and 0.30490917676688184 336s Multiply -17.62365894437274 and 0.30490917676688184 336s Multiply 0.04081 and 0.004637335421289795 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Function passed variables 0.11099266814183358 336s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 336s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2'] 336s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 13.2771 336s Multiply -13.2771 and 0.11099266814183358 336s Multiply -1.4736607541859386 and 0.11099266814183358 336s Multiply 3.0485 and 0.8491108472655889 336s Multiply -1 and 5.7011 336s Multiply -5.7011 and 0.11099266814183358 336s Multiply -0.6327803003434074 and 0.11099266814183358 336s Multiply 2.2868 and 0.9321756896230838 336s Multiply -1 and 0.3239 336s Multiply -0.3239 and 0.11099266814183358 336s Multiply -0.035950525211139894 and 0.11099266814183358 336s Multiply 1.5463 and 0.9960177057338953 336s Multiply -1 and 32.9089 336s Multiply -32.9089 and 0.11099266814183358 336s Multiply -3.6526466166127873 and 0.11099266814183358 336s Multiply 0.867 and 0.6666987436723893 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 20.8439 336s Multiply -20.8439 and 0.11099266814183358 336s Multiply -2.313520075481565 and 0.11099266814183358 336s Multiply 2.31 and 0.7735354603668174 336s Multiply -1 and 10.2075 336s Multiply -10.2075 and 0.11099266814183358 336s Multiply -1.1329576600577662 and 0.11099266814183358 336s Multiply 1.02 and 0.8818352837078964 336s Multiply -1 and 0.5687 336s Multiply -0.5687 and 0.11099266814183358 336s Multiply -0.06312153037226076 and 0.11099266814183358 336s Multiply 1.5886 and 0.9930184579202513 336s Multiply -1 and 51.6512 336s Multiply -51.6512 and 0.11099266814183358 336s Multiply -5.732904500727475 and 0.11099266814183358 336s Multiply 0.865 and 0.5292415332474727 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 10.5109 336s Multiply -10.5109 and 0.11099266814183358 336s Multiply -1.1666328355719984 and 0.11099266814183358 336s Multiply 0.493002 and 0.8785454022227172 336s Multiply -1 and 26.1257 336s Multiply -26.1257 and 0.11099266814183358 336s Multiply -2.8997611500731013 and 0.11099266814183358 336s Multiply 0.322912 and 0.7248052890535747 336s Multiply -1 and 3.14236 336s Multiply -3.14236 and 0.11099266814183358 336s Multiply -0.34877892066217214 and 0.11099266814183358 336s Multiply 0.140191 and 0.9620278265607721 336s Multiply -1 and 57.7997 336s Multiply -57.7997 and 0.11099266814183358 336s Multiply -6.4153429207975385 and 0.11099266814183358 336s Multiply 0.04081 and 0.49063440175116674 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Function passed variables 0.11971570659257974 336s names in cat = {'_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.analytical_mass_percent', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.electron_count'} 336s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2'] 336s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 13.2771 336s Multiply -13.2771 and 0.11971570659257974 336s Multiply -1.5894774080003407 and 0.11971570659257974 336s Multiply 3.0485 and 0.8267231443789187 336s Multiply -1 and 5.7011 336s Multiply -5.7011 and 0.11971570659257974 336s Multiply -0.6825112148549564 and 0.11971570659257974 336s Multiply 2.2868 and 0.9215416430914565 336s Multiply -1 and 0.3239 336s Multiply -0.3239 and 0.11971570659257974 336s Multiply -0.03877591736533658 and 0.11971570659257974 336s Multiply 1.5463 and 0.9953686714839597 336s Multiply -1 and 32.9089 336s Multiply -32.9089 and 0.11971570659257974 336s Multiply -3.9397122166845477 and 0.11971570659257974 336s Multiply 0.867 and 0.6239747152965281 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 20.8439 336s Multiply -20.8439 and 0.11971570659257974 336s Multiply -2.495342216645073 and 0.11971570659257974 336s Multiply 2.31 and 0.7417584286682923 336s Multiply -1 and 10.2075 336s Multiply -10.2075 and 0.11971570659257974 336s Multiply -1.2219980750437576 and 0.11971570659257974 336s Multiply 1.02 and 0.8639050923674326 336s Multiply -1 and 0.5687 336s Multiply -0.5687 and 0.11971570659257974 336s Multiply -0.0680823223392001 and 0.11971570659257974 336s Multiply 1.5886 and 0.9918826021322389 336s Multiply -1 and 51.6512 336s Multiply -51.6512 and 0.11971570659257974 336s Multiply -6.183459904354655 and 0.11971570659257974 336s Multiply 0.865 and 0.4769911834315142 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Multiply -1 and 10.5109 336s Multiply -10.5109 and 0.11971570659257974 336s Multiply -1.2583198204239463 and 0.11971570659257974 336s Multiply 0.493002 and 0.8601567435315477 336s Multiply -1 and 26.1257 336s Multiply -26.1257 and 0.11971570659257974 336s Multiply -3.1276566357257605 and 0.11971570659257974 336s Multiply 0.322912 and 0.6876814038335244 336s Multiply -1 and 3.14236 336s Multiply -3.14236 and 0.11971570659257974 336s Multiply -0.37618984776825887 and 0.11971570659257974 336s Multiply 0.140191 and 0.9559632257698577 336s Multiply -1 and 57.7997 336s Multiply -57.7997 and 0.11971570659257974 336s Multiply -6.919531926339132 and 0.11971570659257974 336s Multiply 0.04081 and 0.43675772011205416 336s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s Adding _refln.form_factor_table, found pre-existing names: ['_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl'] 336s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 336s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 336s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 336s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 336s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.adp_type'] 336s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 336s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 336s Executing function for _atom_site.site_symmetry_multiplicity: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 336s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 336s Executing function for _atom_site.fract_xyz: 336s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 336s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 336s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 336s Function passed variables 0.5505 0.6374 0.1605 336s Function passed variables 0.4009 0.5162 0.229 336s Function passed variables 0.2501 0.5707 0.6014 336s Function passed variables 0.417 0.693 0.4954 336s Function passed variables 0.3145 0.6704 0.6425 336s Function passed variables 0.2789 0.7488 0.8378 336s Function passed variables 0.3417 0.8529 0.8859 336s Function passed variables 0.4445 0.8778 0.7425 336s Function passed variables 0.4797 0.7975 0.5487 336s Function passed variables 0.4549 0.6092 0.2873 336s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 336s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Function passed variables [0.5505, 0.6374, 0.1605] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.operation_xyz'] 336s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 336s Aliases for _space_group_symop.r: [] 336s Executing function for _space_group_symop.r: 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 336s Aliases for _space_group_symop.seitz_matrix: [] 336s Executing function for _space_group_symop.seitz_matrix: 336s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 336s Function passed variables '+x,+y,+z' 336s Multiply 1 and 1 336s Multiply 1 and 1 336s Multiply 1 and 1 336s Function passed variables '1/2-x,1/2+y,-z' 336s Multiply 1 and 1 336s Multiply -1 and 1 336s Multiply 1 and 1 336s Multiply 1 and 1 336s Multiply -1 and 1 336s Function passed variables '-x,-y,-z' 336s Multiply -1 and 1 336s Multiply -1 and 1 336s Multiply -1 and 1 336s Function passed variables '1/2+x,1/2-y,+z' 336s Multiply 1 and 1 336s Multiply 1 and 1 336s Multiply 1 and 1 336s Multiply -1 and 1 336s Multiply 1 and 1 336s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 336s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 336s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 336s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 336s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 336s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 336s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 336s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 336s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 336s Aliases for _space_group_symop.t: [] 336s Executing function for _space_group_symop.t: 336s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 336s Function passed variables array([[1., 0., 0., 0.], 336s [0., 1., 0., 0.], 336s [0., 0., 1., 0.], 336s [0., 0., 0., 1.]]) 336s Function passed variables array([[-1. , 0. , 0. , 0.5], 336s [ 0. , 1. , 0. , 0.5], 336s [ 0. , 0. , -1. , 0. ], 336s [ 0. , 0. , 0. , 1. ]]) 336s Function passed variables array([[-1., 0., 0., 0.], 336s [ 0., -1., 0., 0.], 336s [ 0., 0., -1., 0.], 336s [ 0., 0., 0., 1.]]) 336s Function passed variables array([[ 1. , 0. , 0. , 0.5], 336s [ 0. , -1. , 0. , 0.5], 336s [ 0. , 0. , 1. , 0. ], 336s [ 0. , 0. , 0. , 1. ]]) 336s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 336s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 336s Aliases for _space_group.multiplicity: [] 336s Executing function for _space_group.multiplicity: 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Set _space_group.multiplicity to derived value 4 336s Function passed variables [0.4009, 0.5162, 0.229] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.2501, 0.5707, 0.6014] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.417, 0.693, 0.4954] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.3145, 0.6704, 0.6425] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.2789, 0.7488, 0.8378] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.3417, 0.8529, 0.8859] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.4445, 0.8778, 0.7425] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.4797, 0.7975, 0.5487] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables [0.4549, 0.6092, 0.2873] 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 336s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 336s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 336s Executing function for _atom_site.type_symbol: 336s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s Function passed variables 'o1' 336s Function passed variables 'o2' 336s Function passed variables 'o3' 336s Function passed variables 'c1' 336s Function passed variables 'c2' 336s Function passed variables 'c3' 336s Function passed variables 'c4' 336s Function passed variables 'c5' 336s Function passed variables 'c6' 336s Function passed variables 'c7' 336s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 336s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 336s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 336s Executing function for _atom_type_scat.dispersion: 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s Function passed variables 0.047 0.032 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 336s Aliases for _reflns.apply_dispersion_to_fcalc: [] 336s **Tried pullbacks, obtained for reflns {} 336s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 336s Function passed variables 0.017 0.009 336s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 336s Function passed variables 0.0 0.0 336s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 336s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 336s Turning [0.3239, 0.5687, 3.14236] into string 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (4.072055605205534+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 336s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 336s Executing function for _atom_site.tensor_beta: 336s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 336s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 336s Function passed variables 'o1' 'uani' 0.035 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 336s Aliases for _atom_site_aniso.matrix_u: [] 336s Executing function for _atom_site_aniso.matrix_u: 336s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 336s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 336s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 336s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 336s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 336s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 336s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 336s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 336s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 336s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 336s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 336s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 336s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 336s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 336s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 336s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13'] 336s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 336s Aliases for _cell.convert_uij_to_betaij: [] 336s Executing function for _cell.convert_uij_to_betaij: 336s Multiply 1.4142 and 3.141592653589793 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 336s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 336s Executing function for _cell.reciprocal_length_a: 336s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 336s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 336s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 336s Executing function for _cell.reciprocal_length_b: 336s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 336s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 336s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 336s Executing function for _cell.reciprocal_length_c: 336s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 336s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 336s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 336s [0. , 0.08920574, 0. ], 336s [0. , 0. , 0.20327278]]) 336s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Multiply matrix([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 336s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 336s [-0.00317061, 0.01307879, -0.00277429], 336s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'o2' 'uiso' 0.033 None 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 336s Aliases for _cell.convert_uiso_to_uij: [] 336s Executing function for _cell.convert_uiso_to_uij: 336s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 336s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 336s Executing function for _cell.reciprocal_angle_beta: 336s _cell.angle_alpha: is_value False provide_value True value '90.00000' 336s _cell.angle_gamma: is_value False provide_value True value '90.00000' 336s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s _cell.angle_alpha: is_value False provide_value True value '90.00000' 336s _cell.angle_gamma: is_value False provide_value True value '90.00000' 336s Multiply 1.0 and 1.0 336s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 336s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 336s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 336s Executing function for _cell.reciprocal_angle_alpha: 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s _cell.angle_gamma: is_value False provide_value True value '90.00000' 336s Multiply -0.014539825647274367 and 6.123233995736766e-17 336s _cell.angle_alpha: is_value False provide_value True value '90.00000' 336s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 336s _cell.angle_gamma: is_value False provide_value True value '90.00000' 336s Multiply 0.9998942911478927 and 1.0 336s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 336s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 336s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 336s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 336s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 336s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 336s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 336s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 336s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 336s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'o3' 'uani' 0.043 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 336s [-0.003, 0.033, -0.007], 336s [ 0.018, -0.007, 0.064]]) 336s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 336s [-0.00118898, 0.01307879, -0.00277429], 336s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'c1' 'uani' 0.029 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 336s [ 0. , 0.036, -0.004], 336s [ 0.005, -0.004, 0.023]]) 336s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 336s [ 0. , 0.01426777, -0.00158531], 336s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'c2' 'uani' 0.031 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 336s [ 0.003, 0.032, -0.007], 336s [ 0.003, -0.007, 0.035]]) 336s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 336s [ 0.00118898, 0.01268246, -0.00277429], 336s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'c3' 'uani' 0.04 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 336s [ 0.011, 0.041, -0.01 ], 336s [ 0.003, -0.01 , 0.035]]) 336s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 336s [ 0.0043596 , 0.0162494 , -0.00396327], 336s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'c4' 'uani' 0.045 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 336s [ 0.014, 0.034, -0.01 ], 336s [-0.006, -0.01 , 0.045]]) 336s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 336s [ 0.00554858, 0.01347511, -0.00396327], 336s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'c5' 'uani' 0.045 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 336s [ 0.011, 0.042, -0.01 ], 336s [-0.002, -0.01 , 0.035]]) 336s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 336s [ 0.0043596 , 0.01664573, -0.00396327], 336s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'c6' 'uani' 0.038 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 336s [ 0.003, 0.026, -0.005], 336s [-0.002, -0.005, 0.044]]) 336s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 336s [ 0.00118898, 0.0103045 , -0.00198163], 336s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Function passed variables 'c7' 'uani' 0.029 None 336s names in cat = {'_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'} 336s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U'] 336s _atom_site_aniso.U_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 336s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 336s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 336s Multiply array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 336s [ 0.005, 0.028, -0.002], 336s [ 0.006, -0.002, 0.031]]) 336s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 336s [ 0.00198163, 0.01109715, -0.00079265], 336s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 336s [0. , 0.39632687, 0. ], 336s [0. , 0. , 0.90310853]]) 336s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.adp_type'] 336s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 336s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 336s Aliases for _space_group_symop.rt: [] 336s Executing function for _space_group_symop.rt: 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Function passed variables array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Function passed variables array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Function passed variables array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Function passed variables array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 336s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 336s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 336s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 336s Multiply 6.283185307179586 and 0.48150000000000004 336s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 336s Multiply 6.283185307179586 and -0.48150000000000004 336s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 336s Multiply 6.283185307179586 and -0.48150000000000004 336s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 336s Multiply 6.283185307179586 and 0.48150000000000004 336s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (4.072055605205534+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 336s Multiply 6.283185307179586 and 0.687 336s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 336s Multiply 6.283185307179586 and -0.687 336s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 336s Multiply 6.283185307179586 and -0.687 336s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 336s Multiply 6.283185307179586 and 0.687 336s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (4.072055605205534+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 336s Multiply 6.283185307179586 and 1.8042000000000002 336s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 336s Multiply 6.283185307179586 and -1.8042000000000002 336s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 336s Multiply 6.283185307179586 and -1.8042000000000002 336s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 336s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 336s Multiply 6.283185307179586 and 1.8042000000000002 336s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (2.474040613088555+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 336s Multiply 6.283185307179586 and 1.4862 336s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 336s Multiply 6.283185307179586 and -1.4862 336s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 336s Multiply 6.283185307179586 and -1.4862 336s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 336s Multiply 6.283185307179586 and 1.4862 336s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (2.474040613088555+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 336s Multiply 6.283185307179586 and 1.9274999999999998 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 336s Multiply 6.283185307179586 and -1.9274999999999998 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 336s Multiply 6.283185307179586 and -1.9274999999999998 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 336s Multiply 6.283185307179586 and 1.9274999999999998 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (2.474040613088555+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 336s Multiply 6.283185307179586 and 2.5134 336s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 336s Multiply 6.283185307179586 and -2.5134 336s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 336s Multiply 6.283185307179586 and -2.5134 336s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 336s Multiply 6.283185307179586 and 2.5134 336s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (2.474040613088555+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 336s Multiply 6.283185307179586 and 2.6577 336s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 336s Multiply 6.283185307179586 and -2.6577 336s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 336s Multiply 6.283185307179586 and -2.6577 336s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 336s Multiply 6.283185307179586 and 2.6577 336s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (2.474040613088555+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 336s Multiply 6.283185307179586 and 2.2275 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 336s Multiply 6.283185307179586 and -2.2275 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 336s Multiply 6.283185307179586 and -2.2275 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 336s Multiply 6.283185307179586 and 2.2275 336s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (2.474040613088555+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 336s Multiply 6.283185307179586 and 1.6461 336s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 336s Multiply 6.283185307179586 and -1.6461 336s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 336s Multiply 6.283185307179586 and -1.6461 336s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 336s Multiply 6.283185307179586 and 1.6461 336s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (2.474040613088555+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 336s Multiply 6.283185307179586 and 0.8619 336s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 336s Multiply 6.283185307179586 and -0.8619 336s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 336s Multiply 6.283185307179586 and -0.8619 336s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 336s Multiply -1 and array([0, 0, 3]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 336s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 336s Multiply 6.283185307179586 and 0.8619 336s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 336s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 336s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.adp_type'] 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (7.136183774059499+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 336s Multiply 6.283185307179586 and 0.7978999999999999 336s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 336s Multiply 6.283185307179586 and 0.9769 336s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 336s Multiply 6.283185307179586 and -0.7978999999999999 336s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 336s Multiply 6.283185307179586 and 0.023100000000000037 336s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (7.136183774059499+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 336s Multiply 6.283185307179586 and 0.7452 336s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 336s Multiply 6.283185307179586 and 0.7872 336s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 336s Multiply 6.283185307179586 and -0.7452 336s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 336s Multiply 6.283185307179586 and 0.21280000000000002 336s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (7.136183774059499+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 336s Multiply 6.283185307179586 and 1.1721 336s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 336s Multiply 6.283185307179586 and 0.46929999999999994 336s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 336s Multiply 6.283185307179586 and -1.1721 336s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 336s [-0.00045859, 0.00518347, -0.00250548], 336s [ 0.00626996, -0.00250548, 0.05219872]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 336s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 336s Multiply 6.283185307179586 and 0.5307000000000001 336s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (4.954241951340578+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 336s Multiply 6.283185307179586 and 1.1884 336s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 336s Multiply 6.283185307179586 and 0.6976 336s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 336s Multiply 6.283185307179586 and -1.1884 336s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 336s [ 0. , 0.0056547 , -0.0014317 ], 336s [ 0.00174166, -0.0014317 , 0.01875892]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 336s Multiply 6.283185307179586 and 0.30240000000000006 336s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (4.954241951340578+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 336s Multiply 6.283185307179586 and 1.3129 336s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 336s Multiply 6.283185307179586 and 0.5278999999999999 336s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 336s Multiply 6.283185307179586 and -1.3129 336s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 336s [ 0.00045859, 0.0050264 , -0.00250548], 336s [ 0.00104499, -0.00250548, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 336s Multiply 6.283185307179586 and 0.47209999999999996 336s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (4.954241951340578+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.972555898138409 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 336s Multiply 6.283185307179586 and 1.5866 336s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.958730971732089 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 336s Multiply 6.283185307179586 and 0.41100000000000014 336s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.972555898138409 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 336s Multiply 6.283185307179586 and -1.5866 336s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 336s [ 0.00168151, 0.00644007, -0.00357926], 336s [ 0.00104499, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.958730971732089 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 336s Multiply 6.283185307179586 and 0.589 336s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (4.954241951340578+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 336s Multiply 6.283185307179586 and 1.7388 336s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 336s Multiply 6.283185307179586 and 0.46699999999999997 336s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 336s Multiply 6.283185307179586 and -1.7388 336s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 336s [ 0.0021401 , 0.00534055, -0.00357926], 336s [-0.00208999, -0.00357926, 0.03670223]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 336s Multiply 6.283185307179586 and 0.533 336s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (4.954241951340578+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.972403145927135 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 336s Multiply 6.283185307179586 and 1.6203 336s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 336s Multiply 6.283185307179586 and 0.6353000000000001 336s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.972403145927135 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 336s Multiply 6.283185307179586 and -1.6203 336s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 336s [ 0.00168151, 0.00659715, -0.00357926], 336s [-0.00069666, -0.00357926, 0.02854618]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 336s Multiply 6.283185307179586 and 0.3647 336s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (4.954241951340578+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 336s Multiply 6.283185307179586 and 1.3462 336s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 336s Multiply 6.283185307179586 and 0.7487999999999999 336s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 336s Multiply 6.283185307179586 and -1.3462 336s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 336s [ 0.00045859, 0.00408395, -0.00178963], 336s [-0.00069666, -0.00178963, 0.03588662]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 336s Multiply 6.283185307179586 and 0.2512 336s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 336s Multiply 4.0 and (4.954241951340578+0.009j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 336s Multiply 6.283185307179586 and 0.8965 336s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 336s Multiply 6.283185307179586 and 0.8219 336s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 336s Multiply 6.283185307179586 and -0.8965 336s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 336s Multiply -1 and array([0, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 336s [ 0.00076432, 0.0043981 , -0.00071585], 336s [ 0.00208999, -0.00071585, 0.02528376]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 336s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 336s Multiply 6.283185307179586 and 0.17810000000000004 336s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 336s _space_group.multiplicity: is_value True provide_value True value 4 336s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 336s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site.fract_z_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site_aniso.U_13_su', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens'} 336s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.label', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.adp_type'] 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (7.0055715899384134+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 336s Multiply 6.283185307179586 and 1.3484 336s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 336s Multiply 6.283185307179586 and 0.9264 336s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 336s Multiply 6.283185307179586 and -1.3484 336s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 336s [-0.00122291, 0.00518347, -0.00250548], 336s [ 0.00592163, -0.00250548, 0.03507102]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 336s Multiply 6.283185307179586 and 1.0736 336s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (7.0055715899384134+0.032j) 336s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 336s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 336s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) 336s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[1., 0., 0.], 336s [0., 1., 0.], 336s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 336s Multiply 6.283185307179586 and 1.1461000000000001 336s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., 1., 0.], 336s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 336s Multiply 6.283185307179586 and 0.8863 336s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) 336s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[-1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 336s Multiply 6.283185307179586 and -1.1461000000000001 336s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 336s Multiply -1 and array([1, 1, 1]) 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 336s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 336s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 336s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 336s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) 336s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 336s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 336s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 336s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 336s Multiply array([[ 1., 0., 0.], 336s [ 0., -1., 0.], 336s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 336s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 336s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 336s Multiply 6.283185307179586 and 1.1137000000000001 336s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 336s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 336s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 336s Multiply 4.0 and 1.0 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 336s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 336s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 336s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 336s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 336s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 336s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 336s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 336s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 336s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 336s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 336s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 336s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 336s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 336s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 336s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 336s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 336s Multiply 4.0 and (7.0055715899384134+0.032j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 337s [-0.00045859, 0.00518347, -0.00250548], 337s [ 0.00626996, -0.00250548, 0.05219872]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 337s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 337s Multiply 6.283185307179586 and 1.4222000000000001 337s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 337s [-0.00045859, 0.00518347, -0.00250548], 337s [ 0.00626996, -0.00250548, 0.05219872]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 337s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 337s Multiply 6.283185307179586 and 0.7192 337s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 337s [-0.00045859, 0.00518347, -0.00250548], 337s [ 0.00626996, -0.00250548, 0.05219872]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 337s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 337s Multiply 6.283185307179586 and -1.4222000000000001 337s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 337s [-0.00045859, 0.00518347, -0.00250548], 337s [ 0.00626996, -0.00250548, 0.05219872]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 337s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 337s Multiply 6.283185307179586 and 1.2808000000000002 337s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 337s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 337s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 337s Multiply 4.0 and 1.0 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 337s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 337s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 337s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 337s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 337s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 337s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 337s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 337s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 337s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 337s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 337s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 337s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 337s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 337s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 337s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 337s Multiply 4.0 and (4.815547239854071+0.009j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 337s [ 0. , 0.0056547 , -0.0014317 ], 337s [ 0.00174166, -0.0014317 , 0.01875892]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 337s Multiply 6.283185307179586 and 1.6054 337s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 337s [ 0. , 0.0056547 , -0.0014317 ], 337s [ 0.00174166, -0.0014317 , 0.01875892]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.965677067624235 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 337s Multiply 6.283185307179586 and 0.7806 337s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 337s [ 0. , 0.0056547 , -0.0014317 ], 337s [ 0.00174166, -0.0014317 , 0.01875892]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 337s Multiply 6.283185307179586 and -1.6054 337s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 337s [ 0. , 0.0056547 , -0.0014317 ], 337s [ 0.00174166, -0.0014317 , 0.01875892]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.965677067624235 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 337s Multiply 6.283185307179586 and 1.2194 337s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 337s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 337s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 337s Multiply 4.0 and 1.0 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 337s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 337s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 337s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 337s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 337s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 337s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 337s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 337s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 337s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 337s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 337s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 337s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 337s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 337s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 337s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 337s Multiply 4.0 and (4.815547239854071+0.009j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 337s [ 0.00045859, 0.0050264 , -0.00250548], 337s [ 0.00104499, -0.00250548, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 337s Multiply 6.283185307179586 and 1.6274 337s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 337s [ 0.00045859, 0.0050264 , -0.00250548], 337s [ 0.00104499, -0.00250548, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 337s Multiply 6.283185307179586 and 0.7133999999999999 337s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 337s [ 0.00045859, 0.0050264 , -0.00250548], 337s [ 0.00104499, -0.00250548, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 337s Multiply 6.283185307179586 and -1.6274 337s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 337s [ 0.00045859, 0.0050264 , -0.00250548], 337s [ 0.00104499, -0.00250548, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 337s Multiply 6.283185307179586 and 1.2866 337s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 337s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 337s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 337s Multiply 4.0 and 1.0 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 337s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 337s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 337s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 337s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 337s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 337s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 337s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 337s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 337s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 337s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 337s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 337s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 337s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 337s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 337s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 337s Multiply 4.0 and (4.815547239854071+0.009j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 337s [ 0.00168151, 0.00644007, -0.00357926], 337s [ 0.00104499, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 337s Multiply 6.283185307179586 and 1.8655 337s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 337s [ 0.00168151, 0.00644007, -0.00357926], 337s [ 0.00104499, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 337s Multiply 6.283185307179586 and 0.6321000000000002 337s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 337s [ 0.00168151, 0.00644007, -0.00357926], 337s [ 0.00104499, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 337s Multiply 6.283185307179586 and -1.8655 337s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 337s [ 0.00168151, 0.00644007, -0.00357926], 337s [ 0.00104499, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 337s Multiply 6.283185307179586 and 1.3679 337s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 337s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 337s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 337s Multiply 4.0 and 1.0 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 337s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 337s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 337s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 337s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 337s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 337s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 337s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 337s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 337s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 337s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 337s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 337s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 337s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 337s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 337s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 337s Multiply 4.0 and (4.815547239854071+0.009j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 337s [ 0.0021401 , 0.00534055, -0.00357926], 337s [-0.00208999, -0.00357926, 0.03670223]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 337s Multiply 6.283185307179586 and 2.0805 337s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 337s [ 0.0021401 , 0.00534055, -0.00357926], 337s [-0.00208999, -0.00357926, 0.03670223]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 337s Multiply 6.283185307179586 and 0.6253000000000001 337s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 337s [ 0.0021401 , 0.00534055, -0.00357926], 337s [-0.00208999, -0.00357926, 0.03670223]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 337s Multiply 6.283185307179586 and -2.0805 337s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 337s [ 0.0021401 , 0.00534055, -0.00357926], 337s [-0.00208999, -0.00357926, 0.03670223]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 337s Multiply 6.283185307179586 and 1.3747 337s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 337s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 337s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 337s Multiply 4.0 and 1.0 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 337s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 337s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 337s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 337s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 337s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 337s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 337s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 337s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 337s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 337s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 337s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 337s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 337s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 337s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 337s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 337s Multiply 4.0 and (4.815547239854071+0.009j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 337s [ 0.00168151, 0.00659715, -0.00357926], 337s [-0.00069666, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 337s Multiply 6.283185307179586 and 2.0648 337s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 337s [ 0.00168151, 0.00659715, -0.00357926], 337s [-0.00069666, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 337s Multiply 6.283185307179586 and 0.6908 337s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 337s [ 0.00168151, 0.00659715, -0.00357926], 337s [-0.00069666, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 337s Multiply 6.283185307179586 and -2.0648 337s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 337s [ 0.00168151, 0.00659715, -0.00357926], 337s [-0.00069666, -0.00357926, 0.02854618]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 337s Multiply 6.283185307179586 and 1.3092000000000001 337s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 337s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 337s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 337s Multiply 4.0 and 1.0 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 337s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 337s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 337s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 337s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 337s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 337s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 337s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 337s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 337s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 337s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 337s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 337s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 337s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 337s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 337s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 337s Multiply 4.0 and (4.815547239854071+0.009j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 337s [ 0.00045859, 0.00408395, -0.00178963], 337s [-0.00069666, -0.00178963, 0.03588662]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 337s Multiply 6.283185307179586 and 1.8259 337s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 337s [ 0.00045859, 0.00408395, -0.00178963], 337s [-0.00069666, -0.00178963, 0.03588662]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 337s Multiply 6.283185307179586 and 0.7690999999999999 337s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 337s [ 0.00045859, 0.00408395, -0.00178963], 337s [-0.00069666, -0.00178963, 0.03588662]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 337s Multiply 6.283185307179586 and -1.8259 337s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 337s [ 0.00045859, 0.00408395, -0.00178963], 337s [-0.00069666, -0.00178963, 0.03588662]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 337s Multiply 6.283185307179586 and 1.2309 337s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 337s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 337s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 337s Multiply 4.0 and 1.0 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 337s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 337s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 337s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 337s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 337s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 337s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 337s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 337s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 337s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 337s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 337s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 337s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 337s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 337s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 337s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 337s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 337s Multiply 4.0 and (4.815547239854071+0.009j) 337s names in cat = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 337s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 337s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 337s [ 0.00076432, 0.0043981 , -0.00071585], 337s [ 0.00208999, -0.00071585, 0.02528376]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) 337s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[1., 0., 0.], 337s [0., 1., 0.], 337s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 337s Multiply 6.283185307179586 and 1.3514 337s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 337s [ 0.00076432, 0.0043981 , -0.00071585], 337s [ 0.00208999, -0.00071585, 0.02528376]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., 1., 0.], 337s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 337s Multiply 6.283185307179586 and 0.8669999999999999 337s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 337s [ 0.00076432, 0.0043981 , -0.00071585], 337s [ 0.00208999, -0.00071585, 0.02528376]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) 337s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[-1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 337s Multiply 6.283185307179586 and -1.3514 337s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 337s Multiply -1 and array([1, 1, 1]) 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 337s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 337s [ 0.00076432, 0.0043981 , -0.00071585], 337s [ 0.00208999, -0.00071585, 0.02528376]]) 337s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) 337s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 337s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 337s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 337s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 337s Multiply array([[ 1., 0., 0.], 337s [ 0., -1., 0.], 337s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 337s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 337s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 337s Multiply 6.283185307179586 and 1.133 337s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 337s _space_group.multiplicity: is_value True provide_value True value 4 337s Adding _refln.f_complex, found pre-existing names: ['_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.form_factor_table'] 337s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 337s _refln.f_complex: is_value True provide_value True value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 337s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} 337s Set _refln.f_complex to derived value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 337s Function passed variables (-24.483011935688936-0.1453151387314724j) 337s Function passed variables (-32.10013070476692-0.022105624142555236j) 337s Function passed variables (6.968572973478578+0.035679441751802266j) 337s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.form_factor_table'] 337s _refln.f_complex: is_value True provide_value False value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 339s xTurning [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] into string 339s _refln.f_calc: is_value True provide_value False value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 339s Turning [24.48344317968025, 32.100138316239985, 6.9686643131420665] into string 339s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} 339s Set _refln.F_calc to derived value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 339s Result: [24.48344317968025, 32.100138316239985, 6.9686643131420665] Target: ['23.993', '32.058', '6.604'] 339s CIF_CORE3.0.06 is a DDLm dictionary 339s Import mode All applied to following frames 339s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 339s TEMPL_ATTR1.4.08 is a DDLm dictionary 339s Import mode All applied to following frames 339s [] 339s Loopable cats:[] 339s Expansion list:{} 339s Expansion cat/obj values: {} 339s Keys for categories{} 339s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 339s COM_VAL1.4.05 is a DDLm dictionary 339s Import mode All applied to following frames 339s [] 339s Loopable cats:[] 339s Expansion list:{} 339s Expansion cat/obj values: {} 339s Keys for categories{} 339s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 339s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 339s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 339s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 339s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 339s Doing full dictionary initialisation 339s Target id: _refln.f_complex 339s Found explicit loop category alias: r for refln 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type_scat 339s Target id: _cell.vector_c 339s Target id: _display_colour.rgb 339s Found explicit loop category alias: c for display_colour 339s Target id: _cell.reciprocal_angle_alpha 339s Found explicit loop category alias: c for cell 339s Target id: _atom_sites_cartn_transform.mat_22 339s Target id: _atom_sites_cartn_transform.mat_21 339s Target id: _space_group_symop.id 339s Target id: _atom_sites_fract_transform.matrix 339s Found explicit loop category alias: a for atom_sites_fract_transform 339s Target id: _diffrn_reflns_transf_matrix.tij 339s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 339s Target id: _atom_site_aniso.matrix_u 339s Found explicit loop category alias: a for atom_site_aniso 339s Target id: _refine_diff.density_rms 339s Target id: _diffrn_orient_refln.hkl 339s Found explicit loop category alias: a for diffrn_orient_refln 339s Target id: _atom_sites_cartn_transform.mat_33 339s Target id: _atom_site_aniso.matrix_b 339s Found explicit loop category alias: a for atom_site_aniso 339s Target id: atom_type 339s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 339s typelist = list() 339s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_atom_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 339s if type not in typelist: 339s typelist = drel_runtime.aug_append(typelist,type) 339s 339s 339s 339s for type in copy(typelist): 339s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 339s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 339s 339s 339s 339s Target id: _atom_sites_fract_transform.vector 339s Found explicit loop category alias: t for atom_sites_fract_transform 339s Target id: _cell.reciprocal_length_a 339s Target id: _geom_hbond.distance_ha 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _atom_sites_cartn_transform.vector 339s Target id: _atom_type.radius_contact 339s Target id: _diffrn_standard_refln.hkl 339s Found explicit loop category alias: d for diffrn_standard_refln 339s Target id: _cell.convert_uiso_to_uij 339s Found explicit loop category alias: c for cell 339s Target id: _cell.atomic_mass 339s Target id: _exptl_crystal.f_000 339s Target id: _refln.f_meas 339s Target id: _refln.b_meas 339s Target id: _cell.metric_tensor 339s Found explicit loop category alias: c for cell 339s Target id: _atom_sites_cartn_transform.mat_11 339s Target id: _model_site.adp_matrix_beta 339s Found explicit loop category alias: m for model_site 339s Set sub_subject to atom_site 339s Set sub_subject to space_group_symop 339s Target id: _refine_diff.density_min 339s Target id: _refln.sin_theta_over_lambda 339s Found explicit loop category alias: r for refln 339s Target id: _refine_ls.r_factor_all 339s Target id: _cell.vector_a 339s Target id: _refine_ls.f_calc_precision 339s Target id: _geom_contact.distance 339s Found explicit loop category alias: c for geom_contact 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _space_group.multiplicity 339s Target id: _cell.reciprocal_vector_a 339s Found explicit loop category alias: c for cell 339s Target id: _refln.a_meas 339s Target id: _atom_site.site_symmetry_multiplicity 339s Found explicit loop category alias: a for atom_site 339s Target id: _cell.reciprocal_angle_beta 339s Found explicit loop category alias: c for cell 339s Target id: _geom_hbond.distance_dh 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _reflns.limit_min 339s Found explicit loop category alias: t for reflns 339s Target id: _space_group_symop.r 339s Target id: _reflns_shell.d_res_limits 339s Found explicit loop category alias: s for reflns_shell 339s Target id: _refln.b_calc 339s Target id: _geom_hbond.distance_da 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _atom_site.tensor_beta 339s Found explicit loop category alias: a for atom_site 339s Target id: _cell.orthogonal_matrix 339s Found explicit loop category alias: c for cell 339s Target id: _atom_sites_cartn_transform.matrix 339s Target id: _refln.phase_calc 339s Target id: geom_angle 339s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 339s dmin = ciffile['_geom.bond_distance_min'] 339s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for i in __loop_range1: 339s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 339s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for j in __loop_range2: 339s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 339s continue 339s 339s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 339s 339s d1 = numpy.linalg.norm( v1) 339s 339s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 339s continue 339s 339s 339s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 339s 339s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range3 = range(len(ciffile[__pycitems[0]])) 339s __loop_range3 = [a for a in __loop_range3 if a > j] 339s for k in __loop_range3: 339s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 339s continue 339s 339s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 339s 339s d2 = numpy.linalg.norm( v2) 339s 339s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 339s continue 339s 339s 339s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 339s 339s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 339s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 339s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 339s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 339s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 339s 339s 339s 339s 339s 339s 339s 339s 339s Target id: _cell.convert_uij_to_betaij 339s Found explicit loop category alias: c for cell 339s Target id: _model_site.cartn_xyz 339s Found explicit loop category alias: m for model_site 339s Target id: _atom_sites_cartn_transform.mat_23 339s Target id: _atom_site_aniso.type_symbol 339s Target id: _refln.f_calc 339s Target id: _refln.f_squared_meas 339s Target id: _refln.f_squared_meas_su 339s Target id: _atom_sites_cartn_transform.mat_32 339s Target id: geom_contact 339s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 340s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_model_site.label'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 340s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 340s 340s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_model_site.label'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s if ciffile["_model_site.symop"][__pi2]!='1_555': 340s continue 340s 340s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 340s 340s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 340s 340s label = ciffile["_model_site.label"][__pi2] 340s 340s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_space_group_symop.id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range3 = range(len(ciffile[__pycitems[0]])) 340s for ns in __loop_range3: 340s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 340s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 340s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 340s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 340s tran = list( StarList([i,j,k])) 340s bxyz = drel_runtime.drel_add(axyz,tran) 340s 340s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 340s 340s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 340s 340s if dradc: 340s continue 340s 340s 340s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 340s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 340s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 340s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 340s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 340s 340s 340s 340s 340s 340s 340s 340s 340s 340s 340s 340s 340s Target id: _atom_type.number_in_cell 340s Found explicit loop category alias: t for atom_type 340s Target id: _atom_type_scat.cromer_mann_coeffs 340s Found explicit loop category alias: t for atom_type_scat 340s Target id: _diffrn_orient_matrix.ubij 340s Found explicit loop category alias: o for diffrn_orient_matrix 340s Target id: _atom_sites_cartn_transform.mat_12 340s Target id: _geom_bond.distance 340s Found explicit loop category alias: b for geom_bond 340s Found category used as item tag: subscribing 340s Set sub_subject to atom_site 340s Target id: _cell.reciprocal_angle_gamma 340s Found explicit loop category alias: c for cell 340s Target id: geom_torsion 340s Syntax error at position 1410, line 58168 token =, value = 340s Surrounding text: .atom_site_label_1 = m1.label 340s .atom_site_label_2 *= m2.label 340s .atom_site_label_3 = m3.label 340s 340s Syntax error in method for geom_torsion; leaving as is 340s ("", 'SyntaxError()') 340s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 340s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 340s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 340s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 340s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 340s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 340s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 340s tok = call_errorfunc(self.errorfunc, errtoken, self) 340s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 340s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 340s r = errorfunc(token) 340s ^^^^^^^^^^^^^^^^ 340s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 340s raise SyntaxError 340s None 340s Target id: _space_group_symop.t 340s Target id: _diffrn_reflns.limit_max 340s Found explicit loop category alias: t for diffrn_reflns 340s Target id: _cell.reciprocal_vector_c 340s Found explicit loop category alias: c for cell 340s Target id: _atom_sites_cartn_transform.mat_13 340s Target id: _refine_diff.density_max 340s Target id: _cell_measurement_refln.hkl 340s Found explicit loop category alias: c for cell_measurement_refln 340s Target id: _cell.reciprocal_length_c 340s Target id: _refln.a_calc 340s Target id: _refln.f_meas_su 340s Target id: _atom_type_scat.dispersion 340s Found explicit loop category alias: s for atom_type_scat 340s Target id: _space_group_symop.seitz_matrix 340s Target id: _diffrn_refln.hkl 340s Found explicit loop category alias: a for diffrn_refln 340s Target id: _atom_type_scat.dispersion_imag 340s Found explicit loop category alias: q for atom_type_scat 340s Target id: _cell.vector_b 340s Target id: _cell.reciprocal_vector_b 340s Found explicit loop category alias: c for cell 340s Target id: _geom_hbond.angle_dha 340s Found explicit loop category alias: a for geom_hbond 340s Found category used as item tag: subscribing 340s Set sub_subject to atom_site 340s Target id: _refln.hkl 340s Found explicit loop category alias: r for refln 340s Target id: _space_group.crystal_system 340s Target id: _model_site.type_symbol 340s Target id: _model_site.fract_xyz 340s Found explicit loop category alias: m for model_site 340s Found category used as item tag: subscribing 340s Set sub_subject to atom_site 340s Target id: _refln.d_spacing 340s Target id: _geom_angle.value 340s Found explicit loop category alias: a for geom_angle 340s Found category used as item tag: subscribing 340s Set sub_subject to atom_site 340s Target id: _diffrn_reflns.limit_min 340s Found explicit loop category alias: t for diffrn_reflns 340s Target id: _reflns.limit_max 340s Found explicit loop category alias: t for reflns 340s Target id: _atom_sites_cartn_transform.mat_31 340s Target id: _cell.reciprocal_metric_tensor 340s Found explicit loop category alias: c for cell 340s Target id: _space_group_symop.rt 340s Target id: _atom_type.key 340s Target id: _atom_site.type_symbol 340s Target id: _atom_site.fract_xyz 340s Found explicit loop category alias: a for atom_site 340s Target id: _exptl_crystal.density_diffrn 340s Target id: geom_bond 340s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 340s dmin = ciffile['_geom.bond_distance_min'] 340s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_model_site.label'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for i in __loop_range1: 340s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 340s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_model_site.label'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for j in __loop_range2: 340s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 340s continue 340s 340s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 340s 340s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 340s continue 340s 340s 340s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 340s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 340s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 340s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 340s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 340s 340s 340s 340s 340s 340s 340s Target id: _cell.volume 340s Found explicit loop category alias: c for cell 340s Target id: model_site 340s Found category used as item tag: subscribing 340s Set sub_subject to atom_type 340s Found category used as item tag: subscribing 340s Set sub_subject to atom_type 340s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 340s atomlist = list() 340s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_atom_site.label'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 340s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 340s 340s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 340s 340s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 340s 340s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 340s 340s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 340s 340s 340s molelist = list() 340s dmin = ciffile['_geom.bond_distance_min'] 340s m = 0 340s n = 0 340s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 340s if m1!=0: 340s continue 340s 340s m = drel_runtime.aug_add(m,1) 340s 340s n = drel_runtime.aug_add(n,1) 340s 340s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 340s 340s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 340s 340s while True: 340s connect = "no" 340s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 340s if m2!=m: 340s continue 340s 340s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 340s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 340s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_space_group_symop.id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for ns in __loop_range2: 340s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 340s bxyz,tran = Closest( axyz,a2,ciffile) 340s 340s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 340s 340s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 340s 340s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 341s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 341s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 341s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 341s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 341s def SymLat (s,ciffile): 341s if s[0]==' ': 341s v = StarList([5,5,5]) 341s 341s else: 341s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 341s 341s SymLat = numpy.subtract(v,5) 341s 341s 341s return SymLat 341s 341s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 341s def Closest (v,w,ciffile): 341s d = numpy.subtract(v,w) 341s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 341s 341s Closest = list( [drel_runtime.drel_add(v,t),t]) 341s 341s 341s return Closest 341s 341s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 341s def SymKey (s,ciffile): 341s if s=='.': 341s n = 1 341s 341s else: 341s n = int( s[0]) 341s 341s SymKey = n 341s 341s 341s return SymKey 341s 341s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 341s def AtomType (s,ciffile): 341s m = len( s) 341s n = 1 341s 341s if m>1 and s[1] not in '0123456789': 341s n = 2 341s 341s 341s if m>2 and s[2] in '+-': 341s n = 3 341s 341s 341s if m>3 and s[3] in '+-': 341s n = 4 341s 341s 341s AtomType = s[0:n] 341s 341s 341s return AtomType 341s 341s Set sub_subject to space_group_symop 341s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 341s def SymEquiv (c,x,ciffile): 341s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 341s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 341s 341s 341s return SymEquiv 341s 341s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 341s def SeitzFromJones (j,ciffile): 341s joneschrs = "123456xyz/,+- " 341s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 341s 341s axis = 0 341s 341s sign = 1 341s 341s inum = 0 341s 341s for i in range(0,numpy.subtract(len( j),1)+1,1): 341s c = j[i] 341s if c not in joneschrs: 341s print( 'illegal char in symmetry xyz') 341s 341s 341s if c==' ': 341s continue 341s 341s 341s if c==',': 341s axis = drel_runtime.aug_add(axis,1) 341s inum = 0 341s 341s sign = 1 341s 341s 341s elif c=='+': 341s sign = drel_runtime.drel_dot(+1,1) 341s 341s elif c=='-': 341s sign = drel_runtime.drel_dot(-1,1) 341s 341s elif c=='x': 341s s[axis,0] = sign 341s 341s elif c=='y': 341s s[axis,1] = sign 341s 341s elif c=='z': 341s s[axis,2] = sign 341s 341s else: 341s if inum==0: 341s m = int( c) 341s 341s if inum==1 and c!='/': 341s print( 'illegal num in symmetry xyz') 341s 341s 341s if inum==2: 341s n = int( c) 341s if n==5: 341s print( 'illegal translation in symmetry xyz') 341s 341s 341s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 341s 341s sign = 1 341s 341s 341s 341s inum = drel_runtime.aug_add(inum,1) 341s 341s 341s 341s 341s 341s SeitzFromJones = s 341s 341s 341s return SeitzFromJones 341s 341s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 341s def Symop (n,t,ciffile): 341s d = drel_runtime.drel_add(t,5) 341s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 341s 341s 341s return Symop 341s 341s CIF_CORE3.0.06 is a DDLm dictionary 341s Import mode All applied to following frames 342s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 342s TEMPL_ATTR1.4.08 is a DDLm dictionary 342s Import mode All applied to following frames 342s [] 342s Loopable cats:[] 342s Expansion list:{} 342s Expansion cat/obj values: {} 342s Keys for categories{} 342s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 342s COM_VAL1.4.05 is a DDLm dictionary 342s Import mode All applied to following frames 342s [] 342s Loopable cats:[] 342s Expansion list:{} 342s Expansion cat/obj values: {} 342s Keys for categories{} 342s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 342s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 342s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 342s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 342s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 342s Doing full dictionary initialisation 342s Target id: _refln.f_complex 342s Found explicit loop category alias: r for refln 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type_scat 342s Target id: _cell.vector_c 342s Target id: _display_colour.rgb 342s Found explicit loop category alias: c for display_colour 342s Target id: _cell.reciprocal_angle_alpha 342s Found explicit loop category alias: c for cell 342s Target id: _atom_sites_cartn_transform.mat_22 342s Target id: _atom_sites_cartn_transform.mat_21 342s Target id: _space_group_symop.id 342s Target id: _atom_sites_fract_transform.matrix 342s Found explicit loop category alias: a for atom_sites_fract_transform 342s Target id: _diffrn_reflns_transf_matrix.tij 342s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 342s Target id: _atom_site_aniso.matrix_u 342s Found explicit loop category alias: a for atom_site_aniso 342s Target id: _refine_diff.density_rms 342s Target id: _diffrn_orient_refln.hkl 342s Found explicit loop category alias: a for diffrn_orient_refln 342s Target id: _atom_sites_cartn_transform.mat_33 342s Target id: _atom_site_aniso.matrix_b 342s Found explicit loop category alias: a for atom_site_aniso 342s Target id: atom_type 342s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 342s typelist = list() 342s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_atom_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 342s if type not in typelist: 342s typelist = drel_runtime.aug_append(typelist,type) 342s 342s 342s 342s for type in copy(typelist): 342s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 342s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 342s 342s 342s 342s Target id: _atom_sites_fract_transform.vector 342s Found explicit loop category alias: t for atom_sites_fract_transform 342s Target id: _cell.reciprocal_length_a 342s Target id: _geom_hbond.distance_ha 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _atom_sites_cartn_transform.vector 342s Target id: _atom_type.radius_contact 342s Target id: _diffrn_standard_refln.hkl 342s Found explicit loop category alias: d for diffrn_standard_refln 342s Target id: _cell.convert_uiso_to_uij 342s Found explicit loop category alias: c for cell 342s Target id: _cell.atomic_mass 342s Target id: _exptl_crystal.f_000 342s Target id: _refln.f_meas 342s Target id: _refln.b_meas 342s Target id: _cell.metric_tensor 342s Found explicit loop category alias: c for cell 342s Target id: _atom_sites_cartn_transform.mat_11 342s Target id: _model_site.adp_matrix_beta 342s Found explicit loop category alias: m for model_site 342s Set sub_subject to atom_site 342s Set sub_subject to space_group_symop 342s Target id: _refine_diff.density_min 342s Target id: _refln.sin_theta_over_lambda 342s Found explicit loop category alias: r for refln 342s Target id: _refine_ls.r_factor_all 342s Target id: _cell.vector_a 342s Target id: _refine_ls.f_calc_precision 342s Target id: _geom_contact.distance 342s Found explicit loop category alias: c for geom_contact 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _space_group.multiplicity 342s Target id: _cell.reciprocal_vector_a 342s Found explicit loop category alias: c for cell 342s Target id: _refln.a_meas 342s Target id: _atom_site.site_symmetry_multiplicity 342s Found explicit loop category alias: a for atom_site 342s Target id: _cell.reciprocal_angle_beta 342s Found explicit loop category alias: c for cell 342s Target id: _geom_hbond.distance_dh 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _reflns.limit_min 342s Found explicit loop category alias: t for reflns 342s Target id: _space_group_symop.r 342s Target id: _reflns_shell.d_res_limits 342s Found explicit loop category alias: s for reflns_shell 342s Target id: _refln.b_calc 342s Target id: _geom_hbond.distance_da 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _atom_site.tensor_beta 342s Found explicit loop category alias: a for atom_site 342s Target id: _cell.orthogonal_matrix 342s Found explicit loop category alias: c for cell 342s Target id: _atom_sites_cartn_transform.matrix 342s Target id: _refln.phase_calc 342s Target id: geom_angle 342s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 342s dmin = ciffile['_geom.bond_distance_min'] 342s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for i in __loop_range1: 342s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for j in __loop_range2: 342s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 342s continue 342s 342s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 342s 342s d1 = numpy.linalg.norm( v1) 342s 342s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 342s continue 342s 342s 342s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 342s 342s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range3 = range(len(ciffile[__pycitems[0]])) 342s __loop_range3 = [a for a in __loop_range3 if a > j] 342s for k in __loop_range3: 342s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 342s continue 342s 342s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 342s 342s d2 = numpy.linalg.norm( v2) 342s 342s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 342s continue 342s 342s 342s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 342s 342s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 342s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 342s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 342s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 342s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 342s 342s 342s 342s 342s 342s 342s 342s 342s Target id: _cell.convert_uij_to_betaij 342s Found explicit loop category alias: c for cell 342s Target id: _model_site.cartn_xyz 342s Found explicit loop category alias: m for model_site 342s Target id: _atom_sites_cartn_transform.mat_23 342s Target id: _atom_site_aniso.type_symbol 342s Target id: _refln.f_calc 342s Target id: _refln.f_squared_meas 342s Target id: _refln.f_squared_meas_su 342s Target id: _atom_sites_cartn_transform.mat_32 342s Target id: geom_contact 342s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 342s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 342s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 342s 342s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_model_site.symop"][__pi2]!='1_555': 342s continue 342s 342s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 342s 342s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 342s 342s label = ciffile["_model_site.label"][__pi2] 342s 342s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_space_group_symop.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range3 = range(len(ciffile[__pycitems[0]])) 342s for ns in __loop_range3: 342s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 342s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s tran = list( StarList([i,j,k])) 342s bxyz = drel_runtime.drel_add(axyz,tran) 342s 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 342s 342s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 342s 342s if dradc: 342s continue 342s 342s 342s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 342s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 342s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 342s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 342s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s Target id: _atom_type.number_in_cell 342s Found explicit loop category alias: t for atom_type 342s Target id: _atom_type_scat.cromer_mann_coeffs 342s Found explicit loop category alias: t for atom_type_scat 342s Target id: _diffrn_orient_matrix.ubij 342s Found explicit loop category alias: o for diffrn_orient_matrix 342s Target id: _atom_sites_cartn_transform.mat_12 342s Target id: _geom_bond.distance 342s Found explicit loop category alias: b for geom_bond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _cell.reciprocal_angle_gamma 342s Found explicit loop category alias: c for cell 342s Target id: geom_torsion 342s Syntax error at position 1410, line 64222 token =, value = 342s Surrounding text: .atom_site_label_1 = m1.label 342s .atom_site_label_2 *= m2.label 342s .atom_site_label_3 = m3.label 342s 342s Syntax error in method for geom_torsion; leaving as is 342s ("", 'SyntaxError()') 342s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 342s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 342s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 342s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 342s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 342s tok = call_errorfunc(self.errorfunc, errtoken, self) 342s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 342s r = errorfunc(token) 342s ^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 342s raise SyntaxError 342s None 342s Target id: _space_group_symop.t 342s Target id: _diffrn_reflns.limit_max 342s Found explicit loop category alias: t for diffrn_reflns 342s Target id: _cell.reciprocal_vector_c 342s Found explicit loop category alias: c for cell 342s Target id: _atom_sites_cartn_transform.mat_13 342s Target id: _refine_diff.density_max 342s Target id: _cell_measurement_refln.hkl 342s Found explicit loop category alias: c for cell_measurement_refln 342s Target id: _cell.reciprocal_length_c 342s Target id: _refln.a_calc 342s Target id: _refln.f_meas_su 342s Target id: _atom_type_scat.dispersion 342s Found explicit loop category alias: s for atom_type_scat 342s Target id: _space_group_symop.seitz_matrix 342s Target id: _diffrn_refln.hkl 342s Found explicit loop category alias: a for diffrn_refln 342s Target id: _atom_type_scat.dispersion_imag 342s Found explicit loop category alias: q for atom_type_scat 342s Target id: _cell.vector_b 342s Target id: _cell.reciprocal_vector_b 342s Found explicit loop category alias: c for cell 342s Target id: _geom_hbond.angle_dha 342s Found explicit loop category alias: a for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _refln.hkl 342s Found explicit loop category alias: r for refln 342s Target id: _space_group.crystal_system 342s Target id: _model_site.type_symbol 342s Target id: _model_site.fract_xyz 342s Found explicit loop category alias: m for model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _refln.d_spacing 342s Target id: _geom_angle.value 342s Found explicit loop category alias: a for geom_angle 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _diffrn_reflns.limit_min 342s Found explicit loop category alias: t for diffrn_reflns 342s Target id: _reflns.limit_max 342s Found explicit loop category alias: t for reflns 342s Target id: _atom_sites_cartn_transform.mat_31 342s Target id: _cell.reciprocal_metric_tensor 342s Found explicit loop category alias: c for cell 342s Target id: _space_group_symop.rt 342s Target id: _atom_type.key 342s Target id: _atom_site.type_symbol 342s Target id: _atom_site.fract_xyz 342s Found explicit loop category alias: a for atom_site 342s Target id: _exptl_crystal.density_diffrn 342s Target id: geom_bond 342s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 342s dmin = ciffile['_geom.bond_distance_min'] 342s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for i in __loop_range1: 342s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for j in __loop_range2: 342s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 342s continue 342s 342s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 342s 342s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 342s continue 342s 342s 342s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 342s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 342s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 342s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 342s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 342s 342s 342s 342s 342s 342s 342s Target id: _cell.volume 342s Found explicit loop category alias: c for cell 342s Target id: model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 342s atomlist = list() 342s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_atom_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 342s 342s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 342s 342s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 342s 342s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 342s 342s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 342s 342s 342s molelist = list() 342s dmin = ciffile['_geom.bond_distance_min'] 342s m = 0 342s n = 0 342s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 342s if m1!=0: 342s continue 342s 342s m = drel_runtime.aug_add(m,1) 342s 342s n = drel_runtime.aug_add(n,1) 342s 342s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 342s 342s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 342s 342s while True: 342s connect = "no" 342s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 342s if m2!=m: 342s continue 342s 342s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 342s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_space_group_symop.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for ns in __loop_range2: 342s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 342s bxyz,tran = Closest( axyz,a2,ciffile) 342s 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 342s 342s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 342s 342s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 344s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 344s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 344s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 344s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 344s def SymLat (s,ciffile): 344s if s[0]==' ': 344s v = StarList([5,5,5]) 344s 344s else: 344s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 344s 344s SymLat = numpy.subtract(v,5) 344s 344s 344s return SymLat 344s 344s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 344s def Closest (v,w,ciffile): 344s d = numpy.subtract(v,w) 344s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 344s 344s Closest = list( [drel_runtime.drel_add(v,t),t]) 344s 344s 344s return Closest 344s 344s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 344s def SymKey (s,ciffile): 344s if s=='.': 344s n = 1 344s 344s else: 344s n = int( s[0]) 344s 344s SymKey = n 344s 344s 344s return SymKey 344s 344s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 344s def AtomType (s,ciffile): 344s m = len( s) 344s n = 1 344s 344s if m>1 and s[1] not in '0123456789': 344s n = 2 344s 344s 344s if m>2 and s[2] in '+-': 344s n = 3 344s 344s 344s if m>3 and s[3] in '+-': 344s n = 4 344s 344s 344s AtomType = s[0:n] 344s 344s 344s return AtomType 344s 344s Set sub_subject to space_group_symop 344s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 344s def SymEquiv (c,x,ciffile): 344s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 344s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 344s 344s 344s return SymEquiv 344s 344s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 344s def SeitzFromJones (j,ciffile): 344s joneschrs = "123456xyz/,+- " 344s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 344s 344s axis = 0 344s 344s sign = 1 344s 344s inum = 0 344s 344s for i in range(0,numpy.subtract(len( j),1)+1,1): 344s c = j[i] 344s if c not in joneschrs: 344s print( 'illegal char in symmetry xyz') 344s 344s 344s if c==' ': 344s continue 344s 344s 344s if c==',': 344s axis = drel_runtime.aug_add(axis,1) 344s inum = 0 344s 344s sign = 1 344s 344s 344s elif c=='+': 344s sign = drel_runtime.drel_dot(+1,1) 344s 344s elif c=='-': 344s sign = drel_runtime.drel_dot(-1,1) 344s 344s elif c=='x': 344s s[axis,0] = sign 344s 344s elif c=='y': 344s s[axis,1] = sign 344s 344s elif c=='z': 344s s[axis,2] = sign 344s 344s else: 344s if inum==0: 344s m = int( c) 344s 344s if inum==1 and c!='/': 344s print( 'illegal num in symmetry xyz') 344s 344s 344s if inum==2: 344s n = int( c) 344s if n==5: 344s print( 'illegal translation in symmetry xyz') 344s 344s 344s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 344s 344s sign = 1 344s 344s 344s 344s inum = drel_runtime.aug_add(inum,1) 344s 344s 344s 344s 344s 344s SeitzFromJones = s 344s 344s 344s return SeitzFromJones 344s 344s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 344s def Symop (n,t,ciffile): 344s d = drel_runtime.drel_add(t,5) 344s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 344s 344s 344s return Symop 344s 344s CIF_CORE3.0.06 is a DDLm dictionary 344s Import mode All applied to following frames 345s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 345s TEMPL_ATTR1.4.08 is a DDLm dictionary 345s Import mode All applied to following frames 345s [] 345s Loopable cats:[] 345s Expansion list:{} 345s Expansion cat/obj values: {} 345s Keys for categories{} 345s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 345s COM_VAL1.4.05 is a DDLm dictionary 345s Import mode All applied to following frames 345s [] 345s Loopable cats:[] 345s Expansion list:{} 345s Expansion cat/obj values: {} 345s Keys for categories{} 345s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 345s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 345s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 345s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 345s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 345s Doing full dictionary initialisation 345s Target id: _refln.f_complex 345s Found explicit loop category alias: r for refln 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_type_scat 345s Target id: _cell.vector_c 345s Target id: _display_colour.rgb 345s Found explicit loop category alias: c for display_colour 345s Target id: _cell.reciprocal_angle_alpha 345s Found explicit loop category alias: c for cell 345s Target id: _atom_sites_cartn_transform.mat_22 345s Target id: _atom_sites_cartn_transform.mat_21 345s Target id: _space_group_symop.id 345s Target id: _atom_sites_fract_transform.matrix 345s Found explicit loop category alias: a for atom_sites_fract_transform 345s Target id: _diffrn_reflns_transf_matrix.tij 345s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 345s Target id: _atom_site_aniso.matrix_u 345s Found explicit loop category alias: a for atom_site_aniso 345s Target id: _refine_diff.density_rms 345s Target id: _diffrn_orient_refln.hkl 345s Found explicit loop category alias: a for diffrn_orient_refln 345s Target id: _atom_sites_cartn_transform.mat_33 345s Target id: _atom_site_aniso.matrix_b 345s Found explicit loop category alias: a for atom_site_aniso 345s Target id: atom_type 345s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 345s typelist = list() 345s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_atom_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for __pi1 in __loop_range1: 345s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 345s if type not in typelist: 345s typelist = drel_runtime.aug_append(typelist,type) 345s 345s 345s 345s for type in copy(typelist): 345s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 345s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 345s 345s 345s 345s Target id: _atom_sites_fract_transform.vector 345s Found explicit loop category alias: t for atom_sites_fract_transform 345s Target id: _cell.reciprocal_length_a 345s Target id: _geom_hbond.distance_ha 345s Found explicit loop category alias: g for geom_hbond 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _atom_sites_cartn_transform.vector 345s Target id: _atom_type.radius_contact 345s Target id: _diffrn_standard_refln.hkl 345s Found explicit loop category alias: d for diffrn_standard_refln 345s Target id: _cell.convert_uiso_to_uij 345s Found explicit loop category alias: c for cell 345s Target id: _cell.atomic_mass 345s Target id: _exptl_crystal.f_000 345s Target id: _refln.f_meas 345s Target id: _refln.b_meas 345s Target id: _cell.metric_tensor 345s Found explicit loop category alias: c for cell 345s Target id: _atom_sites_cartn_transform.mat_11 345s Target id: _model_site.adp_matrix_beta 345s Found explicit loop category alias: m for model_site 345s Set sub_subject to atom_site 345s Set sub_subject to space_group_symop 345s Target id: _refine_diff.density_min 345s Target id: _refln.sin_theta_over_lambda 345s Found explicit loop category alias: r for refln 345s Target id: _refine_ls.r_factor_all 345s Target id: _cell.vector_a 345s Target id: _refine_ls.f_calc_precision 345s Target id: _geom_contact.distance 345s Found explicit loop category alias: c for geom_contact 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _space_group.multiplicity 345s Target id: _cell.reciprocal_vector_a 345s Found explicit loop category alias: c for cell 345s Target id: _refln.a_meas 345s Target id: _atom_site.site_symmetry_multiplicity 345s Found explicit loop category alias: a for atom_site 345s Target id: _cell.reciprocal_angle_beta 345s Found explicit loop category alias: c for cell 345s Target id: _geom_hbond.distance_dh 345s Found explicit loop category alias: g for geom_hbond 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _reflns.limit_min 345s Found explicit loop category alias: t for reflns 345s Target id: _space_group_symop.r 345s Target id: _reflns_shell.d_res_limits 345s Found explicit loop category alias: s for reflns_shell 345s Target id: _refln.b_calc 345s Target id: _geom_hbond.distance_da 345s Found explicit loop category alias: g for geom_hbond 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _atom_site.tensor_beta 345s Found explicit loop category alias: a for atom_site 345s Target id: _cell.orthogonal_matrix 345s Found explicit loop category alias: c for cell 345s Target id: _atom_sites_cartn_transform.matrix 345s Target id: _refln.phase_calc 345s Target id: geom_angle 345s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 345s dmin = ciffile['_geom.bond_distance_min'] 345s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_model_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for i in __loop_range1: 345s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 345s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_model_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for j in __loop_range2: 345s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 345s continue 345s 345s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 345s 345s d1 = numpy.linalg.norm( v1) 345s 345s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 345s continue 345s 345s 345s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 345s 345s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_model_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range3 = range(len(ciffile[__pycitems[0]])) 345s __loop_range3 = [a for a in __loop_range3 if a > j] 345s for k in __loop_range3: 345s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 345s continue 345s 345s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 345s 345s d2 = numpy.linalg.norm( v2) 345s 345s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 345s continue 345s 345s 345s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 345s 345s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 345s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 345s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 345s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 345s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 345s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 345s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 345s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 345s 345s 345s 345s 345s 345s 345s 345s 345s Target id: _cell.convert_uij_to_betaij 345s Found explicit loop category alias: c for cell 345s Target id: _model_site.cartn_xyz 345s Found explicit loop category alias: m for model_site 345s Target id: _atom_sites_cartn_transform.mat_23 345s Target id: _atom_site_aniso.type_symbol 345s Target id: _refln.f_calc 345s Target id: _refln.f_squared_meas 345s Target id: _refln.f_squared_meas_su 345s Target id: _atom_sites_cartn_transform.mat_32 345s Target id: geom_contact 345s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 345s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_model_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for __pi1 in __loop_range1: 345s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 345s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 345s 345s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_model_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for __pi2 in __loop_range2: 345s if ciffile["_model_site.symop"][__pi2]!='1_555': 345s continue 345s 345s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 345s 345s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 345s 345s label = ciffile["_model_site.label"][__pi2] 345s 345s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_space_group_symop.id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range3 = range(len(ciffile[__pycitems[0]])) 345s for ns in __loop_range3: 345s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 345s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 345s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 345s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 345s tran = list( StarList([i,j,k])) 345s bxyz = drel_runtime.drel_add(axyz,tran) 345s 345s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 345s 345s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 345s 345s if dradc: 345s continue 345s 345s 345s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 345s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 345s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 345s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 345s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 345s 345s 345s 345s 345s 345s 345s 345s 345s 345s 345s 345s 345s Target id: _atom_type.number_in_cell 345s Found explicit loop category alias: t for atom_type 345s Target id: _atom_type_scat.cromer_mann_coeffs 345s Found explicit loop category alias: t for atom_type_scat 345s Target id: _diffrn_orient_matrix.ubij 345s Found explicit loop category alias: o for diffrn_orient_matrix 345s Target id: _atom_sites_cartn_transform.mat_12 345s Target id: _geom_bond.distance 345s Found explicit loop category alias: b for geom_bond 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _cell.reciprocal_angle_gamma 345s Found explicit loop category alias: c for cell 345s Target id: geom_torsion 345s Syntax error at position 1410, line 70276 token =, value = 345s Surrounding text: .atom_site_label_1 = m1.label 345s .atom_site_label_2 *= m2.label 345s .atom_site_label_3 = m3.label 345s 345s Syntax error in method for geom_torsion; leaving as is 345s ("", 'SyntaxError()') 345s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 345s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 345s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 345s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 345s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 345s tok = call_errorfunc(self.errorfunc, errtoken, self) 345s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 345s r = errorfunc(token) 345s ^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 345s raise SyntaxError 345s None 345s Target id: _space_group_symop.t 345s Target id: _diffrn_reflns.limit_max 345s Found explicit loop category alias: t for diffrn_reflns 345s Target id: _cell.reciprocal_vector_c 345s Found explicit loop category alias: c for cell 345s Target id: _atom_sites_cartn_transform.mat_13 345s Target id: _refine_diff.density_max 345s Target id: _cell_measurement_refln.hkl 345s Found explicit loop category alias: c for cell_measurement_refln 345s Target id: _cell.reciprocal_length_c 345s Target id: _refln.a_calc 345s Target id: _refln.f_meas_su 345s Target id: _atom_type_scat.dispersion 345s Found explicit loop category alias: s for atom_type_scat 345s Target id: _space_group_symop.seitz_matrix 345s Target id: _diffrn_refln.hkl 345s Found explicit loop category alias: a for diffrn_refln 345s Target id: _atom_type_scat.dispersion_imag 345s Found explicit loop category alias: q for atom_type_scat 345s Target id: _cell.vector_b 345s Target id: _cell.reciprocal_vector_b 345s Found explicit loop category alias: c for cell 345s Target id: _geom_hbond.angle_dha 345s Found explicit loop category alias: a for geom_hbond 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _refln.hkl 345s Found explicit loop category alias: r for refln 345s Target id: _space_group.crystal_system 345s Target id: _model_site.type_symbol 345s Target id: _model_site.fract_xyz 345s Found explicit loop category alias: m for model_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _refln.d_spacing 345s Target id: _geom_angle.value 345s Found explicit loop category alias: a for geom_angle 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _diffrn_reflns.limit_min 345s Found explicit loop category alias: t for diffrn_reflns 345s Target id: _reflns.limit_max 345s Found explicit loop category alias: t for reflns 345s Target id: _atom_sites_cartn_transform.mat_31 345s Target id: _cell.reciprocal_metric_tensor 345s Found explicit loop category alias: c for cell 345s Target id: _space_group_symop.rt 345s Target id: _atom_type.key 345s Target id: _atom_site.type_symbol 345s Target id: _atom_site.fract_xyz 345s Found explicit loop category alias: a for atom_site 345s Target id: _exptl_crystal.density_diffrn 345s Target id: geom_bond 345s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 345s dmin = ciffile['_geom.bond_distance_min'] 345s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_model_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for i in __loop_range1: 345s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 345s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_model_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for j in __loop_range2: 345s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 345s continue 345s 345s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 345s 345s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 345s continue 345s 345s 345s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 345s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 345s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 345s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 345s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 345s 345s 345s 345s 345s 345s 345s Target id: _cell.volume 345s Found explicit loop category alias: c for cell 345s Target id: model_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_type 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_type 345s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 345s atomlist = list() 345s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_atom_site.label'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for __pi1 in __loop_range1: 345s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 345s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 345s 345s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 345s 345s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 345s 345s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 345s 345s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 345s 345s 345s molelist = list() 345s dmin = ciffile['_geom.bond_distance_min'] 345s m = 0 345s n = 0 345s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 345s if m1!=0: 345s continue 345s 345s m = drel_runtime.aug_add(m,1) 345s 345s n = drel_runtime.aug_add(n,1) 345s 345s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 345s 345s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 345s 345s while True: 345s connect = "no" 345s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 345s if m2!=m: 345s continue 345s 345s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 345s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 345s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_space_group_symop.id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for ns in __loop_range2: 345s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 345s bxyz,tran = Closest( axyz,a2,ciffile) 345s 345s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 345s 345s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 345s 345s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 348s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 348s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 348s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 348s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 348s def SymLat (s,ciffile): 348s if s[0]==' ': 348s v = StarList([5,5,5]) 348s 348s else: 348s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 348s 348s SymLat = numpy.subtract(v,5) 348s 348s 348s return SymLat 348s 348s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 348s def Closest (v,w,ciffile): 348s d = numpy.subtract(v,w) 348s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 348s 348s Closest = list( [drel_runtime.drel_add(v,t),t]) 348s 348s 348s return Closest 348s 348s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 348s def SymKey (s,ciffile): 348s if s=='.': 348s n = 1 348s 348s else: 348s n = int( s[0]) 348s 348s SymKey = n 348s 348s 348s return SymKey 348s 348s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 348s def AtomType (s,ciffile): 348s m = len( s) 348s n = 1 348s 348s if m>1 and s[1] not in '0123456789': 348s n = 2 348s 348s 348s if m>2 and s[2] in '+-': 348s n = 3 348s 348s 348s if m>3 and s[3] in '+-': 348s n = 4 348s 348s 348s AtomType = s[0:n] 348s 348s 348s return AtomType 348s 348s Set sub_subject to space_group_symop 348s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 348s def SymEquiv (c,x,ciffile): 348s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 348s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 348s 348s 348s return SymEquiv 348s 348s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 348s def SeitzFromJones (j,ciffile): 348s joneschrs = "123456xyz/,+- " 348s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 348s 348s axis = 0 348s 348s sign = 1 348s 348s inum = 0 348s 348s for i in range(0,numpy.subtract(len( j),1)+1,1): 348s c = j[i] 348s if c not in joneschrs: 348s print( 'illegal char in symmetry xyz') 348s 348s 348s if c==' ': 348s continue 348s 348s 348s if c==',': 348s axis = drel_runtime.aug_add(axis,1) 348s inum = 0 348s 348s sign = 1 348s 348s 348s elif c=='+': 348s sign = drel_runtime.drel_dot(+1,1) 348s 348s elif c=='-': 348s sign = drel_runtime.drel_dot(-1,1) 348s 348s elif c=='x': 348s s[axis,0] = sign 348s 348s elif c=='y': 348s s[axis,1] = sign 348s 348s elif c=='z': 348s s[axis,2] = sign 348s 348s else: 348s if inum==0: 348s m = int( c) 348s 348s if inum==1 and c!='/': 348s print( 'illegal num in symmetry xyz') 348s 348s 348s if inum==2: 348s n = int( c) 348s if n==5: 348s print( 'illegal translation in symmetry xyz') 348s 348s 348s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 348s 348s sign = 1 348s 348s 348s 348s inum = drel_runtime.aug_add(inum,1) 348s 348s 348s 348s 348s 348s SeitzFromJones = s 348s 348s 348s return SeitzFromJones 348s 348s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 348s def Symop (n,t,ciffile): 348s d = drel_runtime.drel_add(t,5) 348s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 348s 348s 348s return Symop 348s 348s CIF_CORE3.0.06 is a DDLm dictionary 348s Import mode All applied to following frames 349s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 349s TEMPL_ATTR1.4.08 is a DDLm dictionary 349s Import mode All applied to following frames 349s [] 349s Loopable cats:[] 349s Expansion list:{} 349s Expansion cat/obj values: {} 349s Keys for categories{} 349s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 349s COM_VAL1.4.05 is a DDLm dictionary 349s Import mode All applied to following frames 349s [] 349s Loopable cats:[] 349s Expansion list:{} 349s Expansion cat/obj values: {} 349s Keys for categories{} 349s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 349s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 349s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 349s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 349s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 349s Doing full dictionary initialisation 349s Target id: _refln.f_complex 349s Found explicit loop category alias: r for refln 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type_scat 349s Target id: _cell.vector_c 349s Target id: _display_colour.rgb 349s Found explicit loop category alias: c for display_colour 349s Target id: _cell.reciprocal_angle_alpha 349s Found explicit loop category alias: c for cell 349s Target id: _atom_sites_cartn_transform.mat_22 349s Target id: _atom_sites_cartn_transform.mat_21 349s Target id: _space_group_symop.id 349s Target id: _atom_sites_fract_transform.matrix 349s Found explicit loop category alias: a for atom_sites_fract_transform 349s Target id: _diffrn_reflns_transf_matrix.tij 349s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 349s Target id: _atom_site_aniso.matrix_u 349s Found explicit loop category alias: a for atom_site_aniso 349s Target id: _refine_diff.density_rms 349s Target id: _diffrn_orient_refln.hkl 349s Found explicit loop category alias: a for diffrn_orient_refln 349s Target id: _atom_sites_cartn_transform.mat_33 349s Target id: _atom_site_aniso.matrix_b 349s Found explicit loop category alias: a for atom_site_aniso 349s Target id: atom_type 349s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 349s typelist = list() 349s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_atom_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 349s if type not in typelist: 349s typelist = drel_runtime.aug_append(typelist,type) 349s 349s 349s 349s for type in copy(typelist): 349s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 349s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 349s 349s 349s 349s Target id: _atom_sites_fract_transform.vector 349s Found explicit loop category alias: t for atom_sites_fract_transform 349s Target id: _cell.reciprocal_length_a 349s Target id: _geom_hbond.distance_ha 349s Found explicit loop category alias: g for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _atom_sites_cartn_transform.vector 349s Target id: _atom_type.radius_contact 349s Target id: _diffrn_standard_refln.hkl 349s Found explicit loop category alias: d for diffrn_standard_refln 349s Target id: _cell.convert_uiso_to_uij 349s Found explicit loop category alias: c for cell 349s Target id: _cell.atomic_mass 349s Target id: _exptl_crystal.f_000 349s Target id: _refln.f_meas 349s Target id: _refln.b_meas 349s Target id: _cell.metric_tensor 349s Found explicit loop category alias: c for cell 349s Target id: _atom_sites_cartn_transform.mat_11 349s Target id: _model_site.adp_matrix_beta 349s Found explicit loop category alias: m for model_site 349s Set sub_subject to atom_site 349s Set sub_subject to space_group_symop 349s Target id: _refine_diff.density_min 349s Target id: _refln.sin_theta_over_lambda 349s Found explicit loop category alias: r for refln 349s Target id: _refine_ls.r_factor_all 349s Target id: _cell.vector_a 349s Target id: _refine_ls.f_calc_precision 349s Target id: _geom_contact.distance 349s Found explicit loop category alias: c for geom_contact 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _space_group.multiplicity 349s Target id: _cell.reciprocal_vector_a 349s Found explicit loop category alias: c for cell 349s Target id: _refln.a_meas 349s Target id: _atom_site.site_symmetry_multiplicity 349s Found explicit loop category alias: a for atom_site 349s Target id: _cell.reciprocal_angle_beta 349s Found explicit loop category alias: c for cell 349s Target id: _geom_hbond.distance_dh 349s Found explicit loop category alias: g for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _reflns.limit_min 349s Found explicit loop category alias: t for reflns 349s Target id: _space_group_symop.r 349s Target id: _reflns_shell.d_res_limits 349s Found explicit loop category alias: s for reflns_shell 349s Target id: _refln.b_calc 349s Target id: _geom_hbond.distance_da 349s Found explicit loop category alias: g for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _atom_site.tensor_beta 349s Found explicit loop category alias: a for atom_site 349s Target id: _cell.orthogonal_matrix 349s Found explicit loop category alias: c for cell 349s Target id: _atom_sites_cartn_transform.matrix 349s Target id: _refln.phase_calc 349s Target id: geom_angle 349s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 349s dmin = ciffile['_geom.bond_distance_min'] 349s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for i in __loop_range1: 349s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for j in __loop_range2: 349s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 349s continue 349s 349s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 349s 349s d1 = numpy.linalg.norm( v1) 349s 349s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 349s continue 349s 349s 349s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 349s 349s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range3 = range(len(ciffile[__pycitems[0]])) 349s __loop_range3 = [a for a in __loop_range3 if a > j] 349s for k in __loop_range3: 349s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 349s continue 349s 349s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 349s 349s d2 = numpy.linalg.norm( v2) 349s 349s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 349s continue 349s 349s 349s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 349s 349s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 349s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 349s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 349s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 349s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 349s 349s 349s 349s 349s 349s 349s 349s 349s Target id: _cell.convert_uij_to_betaij 349s Found explicit loop category alias: c for cell 349s Target id: _model_site.cartn_xyz 349s Found explicit loop category alias: m for model_site 349s Target id: _atom_sites_cartn_transform.mat_23 349s Target id: _atom_site_aniso.type_symbol 349s Target id: _refln.f_calc 349s Target id: _refln.f_squared_meas 349s Target id: _refln.f_squared_meas_su 349s Target id: _atom_sites_cartn_transform.mat_32 349s Target id: geom_contact 349s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 349s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 349s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 349s 349s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for __pi2 in __loop_range2: 349s if ciffile["_model_site.symop"][__pi2]!='1_555': 349s continue 349s 349s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 349s 349s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 349s 349s label = ciffile["_model_site.label"][__pi2] 349s 349s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_space_group_symop.id'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range3 = range(len(ciffile[__pycitems[0]])) 349s for ns in __loop_range3: 349s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 349s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s tran = list( StarList([i,j,k])) 349s bxyz = drel_runtime.drel_add(axyz,tran) 349s 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 349s 349s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 349s 349s if dradc: 349s continue 349s 349s 349s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 349s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 349s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 349s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 349s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s Target id: _atom_type.number_in_cell 349s Found explicit loop category alias: t for atom_type 349s Target id: _atom_type_scat.cromer_mann_coeffs 349s Found explicit loop category alias: t for atom_type_scat 349s Target id: _diffrn_orient_matrix.ubij 349s Found explicit loop category alias: o for diffrn_orient_matrix 349s Target id: _atom_sites_cartn_transform.mat_12 349s Target id: _geom_bond.distance 349s Found explicit loop category alias: b for geom_bond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _cell.reciprocal_angle_gamma 349s Found explicit loop category alias: c for cell 349s Target id: geom_torsion 349s Syntax error at position 1410, line 76330 token =, value = 349s Surrounding text: .atom_site_label_1 = m1.label 349s .atom_site_label_2 *= m2.label 349s .atom_site_label_3 = m3.label 349s 349s Syntax error in method for geom_torsion; leaving as is 349s ("", 'SyntaxError()') 349s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 349s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 349s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 349s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 349s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 349s tok = call_errorfunc(self.errorfunc, errtoken, self) 349s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 349s r = errorfunc(token) 349s ^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 349s raise SyntaxError 349s None 349s Target id: _space_group_symop.t 349s Target id: _diffrn_reflns.limit_max 349s Found explicit loop category alias: t for diffrn_reflns 349s Target id: _cell.reciprocal_vector_c 349s Found explicit loop category alias: c for cell 349s Target id: _atom_sites_cartn_transform.mat_13 349s Target id: _refine_diff.density_max 349s Target id: _cell_measurement_refln.hkl 349s Found explicit loop category alias: c for cell_measurement_refln 349s Target id: _cell.reciprocal_length_c 349s Target id: _refln.a_calc 349s Target id: _refln.f_meas_su 349s Target id: _atom_type_scat.dispersion 349s Found explicit loop category alias: s for atom_type_scat 349s Target id: _space_group_symop.seitz_matrix 349s Target id: _diffrn_refln.hkl 349s Found explicit loop category alias: a for diffrn_refln 349s Target id: _atom_type_scat.dispersion_imag 349s Found explicit loop category alias: q for atom_type_scat 349s Target id: _cell.vector_b 349s Target id: _cell.reciprocal_vector_b 349s Found explicit loop category alias: c for cell 349s Target id: _geom_hbond.angle_dha 349s Found explicit loop category alias: a for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _refln.hkl 349s Found explicit loop category alias: r for refln 349s Target id: _space_group.crystal_system 349s Target id: _model_site.type_symbol 349s Target id: _model_site.fract_xyz 349s Found explicit loop category alias: m for model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _refln.d_spacing 349s Target id: _geom_angle.value 349s Found explicit loop category alias: a for geom_angle 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _diffrn_reflns.limit_min 349s Found explicit loop category alias: t for diffrn_reflns 349s Target id: _reflns.limit_max 349s Found explicit loop category alias: t for reflns 349s Target id: _atom_sites_cartn_transform.mat_31 349s Target id: _cell.reciprocal_metric_tensor 349s Found explicit loop category alias: c for cell 349s Target id: _space_group_symop.rt 349s Target id: _atom_type.key 349s Target id: _atom_site.type_symbol 349s Target id: _atom_site.fract_xyz 349s Found explicit loop category alias: a for atom_site 349s Target id: _exptl_crystal.density_diffrn 349s Target id: geom_bond 349s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 349s dmin = ciffile['_geom.bond_distance_min'] 349s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for i in __loop_range1: 349s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for j in __loop_range2: 349s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 349s continue 349s 349s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 349s 349s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 349s continue 349s 349s 349s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 349s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 349s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 349s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 349s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 349s 349s 349s 349s 349s 349s 349s Target id: _cell.volume 349s Found explicit loop category alias: c for cell 349s Target id: model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 349s atomlist = list() 349s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_atom_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 349s 349s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 349s 349s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 349s 349s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 349s 349s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 349s 349s 349s molelist = list() 349s dmin = ciffile['_geom.bond_distance_min'] 349s m = 0 349s n = 0 349s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 349s if m1!=0: 349s continue 349s 349s m = drel_runtime.aug_add(m,1) 349s 349s n = drel_runtime.aug_add(n,1) 349s 349s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 349s 349s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 349s 349s while True: 349s connect = "no" 349s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 349s if m2!=m: 349s continue 349s 349s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 349s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_space_group_symop.id'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for ns in __loop_range2: 349s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 349s bxyz,tran = Closest( axyz,a2,ciffile) 349s 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 349s 349s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 349s 349s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 349s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 349s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 349s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 349s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 349s def SymLat (s,ciffile): 349s if s[0]==' ': 349s v = StarList([5,5,5]) 349s 349s else: 349s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 349s 349s SymLat = numpy.subtract(v,5) 349s 349s 349s return SymLat 349s 349s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 349s def Closest (v,w,ciffile): 349s d = numpy.subtract(v,w) 349s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 349s 349s Closest = list( [drel_runtime.drel_add(v,t),t]) 349s 349s 349s return Closest 349s 349s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 349s def SymKey (s,ciffile): 349s if s=='.': 349s n = 1 349s 349s else: 349s n = int( s[0]) 349s 349s SymKey = n 349s 349s 349s return SymKey 349s 349s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 349s def AtomType (s,ciffile): 349s m = len( s) 349s n = 1 349s 349s if m>1 and s[1] not in '0123456789': 349s n = 2 349s 349s 349s if m>2 and s[2] in '+-': 349s n = 3 349s 349s 349s if m>3 and s[3] in '+-': 349s n = 4 349s 349s 349s AtomType = s[0:n] 349s 349s 349s return AtomType 349s 349s Set sub_subject to space_group_symop 349s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 349s def SymEquiv (c,x,ciffile): 349s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 349s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 349s 349s 349s return SymEquiv 349s 349s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 349s def SeitzFromJones (j,ciffile): 349s joneschrs = "123456xyz/,+- " 349s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 349s 349s axis = 0 349s 349s sign = 1 349s 349s inum = 0 349s 349s for i in range(0,numpy.subtract(len( j),1)+1,1): 349s c = j[i] 349s if c not in joneschrs: 349s print( 'illegal char in symmetry xyz') 349s 349s 349s if c==' ': 349s continue 349s 349s 349s if c==',': 349s axis = drel_runtime.aug_add(axis,1) 349s inum = 0 349s 349s sign = 1 349s 349s 349s elif c=='+': 349s sign = drel_runtime.drel_dot(+1,1) 349s 349s elif c=='-': 349s sign = drel_runtime.drel_dot(-1,1) 349s 349s elif c=='x': 349s s[axis,0] = sign 349s 349s elif c=='y': 349s s[axis,1] = sign 349s 349s elif c=='z': 349s s[axis,2] = sign 349s 349s else: 349s if inum==0: 349s m = int( c) 349s 349s if inum==1 and c!='/': 349s print( 'illegal num in symmetry xyz') 349s 349s 349s if inum==2: 349s n = int( c) 349s if n==5: 349s print( 'illegal translation in symmetry xyz') 349s 349s 349s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 349s 349s sign = 1 349s 349s 349s 349s inum = drel_runtime.aug_add(inum,1) 349s 349s 349s 349s 349s 349s SeitzFromJones = s 349s 349s 349s return SeitzFromJones 349s 349s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 349s def Symop (n,t,ciffile): 349s d = drel_runtime.drel_add(t,5) 349s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 349s 349s 349s return Symop 349s 349s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 349s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 349s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 349s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 349s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 349s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 349s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 351s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 351s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 351s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 351s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 351s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 351s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 351s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 351s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 351s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 351s CIF_CORE3.0.06 is a DDLm dictionary 351s Import mode All applied to following frames 351s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 351s TEMPL_ATTR1.4.08 is a DDLm dictionary 351s Import mode All applied to following frames 351s [] 351s Loopable cats:[] 351s Expansion list:{} 351s Expansion cat/obj values: {} 351s Keys for categories{} 351s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 351s COM_VAL1.4.05 is a DDLm dictionary 351s Import mode All applied to following frames 351s [] 351s Loopable cats:[] 351s Expansion list:{} 351s Expansion cat/obj values: {} 352s Keys for categories{} 352s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 352s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 352s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 352s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 352s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 352s Doing full dictionary initialisation 352s Target id: _refln.f_complex 352s Found explicit loop category alias: r for refln 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type_scat 352s Target id: _cell.vector_c 352s Target id: _display_colour.rgb 352s Found explicit loop category alias: c for display_colour 352s Target id: _cell.reciprocal_angle_alpha 352s Found explicit loop category alias: c for cell 352s Target id: _atom_sites_cartn_transform.mat_22 352s Target id: _atom_sites_cartn_transform.mat_21 352s Target id: _space_group_symop.id 352s Target id: _atom_sites_fract_transform.matrix 352s Found explicit loop category alias: a for atom_sites_fract_transform 352s Target id: _diffrn_reflns_transf_matrix.tij 352s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 352s Target id: _atom_site_aniso.matrix_u 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: _refine_diff.density_rms 352s Target id: _diffrn_orient_refln.hkl 352s Found explicit loop category alias: a for diffrn_orient_refln 352s Target id: _atom_sites_cartn_transform.mat_33 352s Target id: _atom_site_aniso.matrix_b 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: atom_type 352s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 352s typelist = list() 352s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_atom_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 352s if type not in typelist: 352s typelist = drel_runtime.aug_append(typelist,type) 352s 352s 352s 352s for type in copy(typelist): 352s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 352s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 352s 352s 352s 352s Target id: _atom_sites_fract_transform.vector 352s Found explicit loop category alias: t for atom_sites_fract_transform 352s Target id: _cell.reciprocal_length_a 352s Target id: _geom_hbond.distance_ha 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_sites_cartn_transform.vector 352s Target id: _atom_type.radius_contact 352s Target id: _diffrn_standard_refln.hkl 352s Found explicit loop category alias: d for diffrn_standard_refln 352s Target id: _cell.convert_uiso_to_uij 352s Found explicit loop category alias: c for cell 352s Target id: _cell.atomic_mass 352s Target id: _exptl_crystal.f_000 352s Target id: _refln.f_meas 352s Target id: _refln.b_meas 352s Target id: _cell.metric_tensor 352s Found explicit loop category alias: c for cell 352s Target id: _atom_sites_cartn_transform.mat_11 352s Target id: _model_site.adp_matrix_beta 352s Found explicit loop category alias: m for model_site 352s Set sub_subject to atom_site 352s Set sub_subject to space_group_symop 352s Target id: _refine_diff.density_min 352s Target id: _refln.sin_theta_over_lambda 352s Found explicit loop category alias: r for refln 352s Target id: _refine_ls.r_factor_all 352s Target id: _cell.vector_a 352s Target id: _refine_ls.f_calc_precision 352s Target id: _geom_contact.distance 352s Found explicit loop category alias: c for geom_contact 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _space_group.multiplicity 352s Target id: _cell.reciprocal_vector_a 352s Found explicit loop category alias: c for cell 352s Target id: _refln.a_meas 352s Target id: _atom_site.site_symmetry_multiplicity 352s Found explicit loop category alias: a for atom_site 352s Target id: _cell.reciprocal_angle_beta 352s Found explicit loop category alias: c for cell 352s Target id: _geom_hbond.distance_dh 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _reflns.limit_min 352s Found explicit loop category alias: t for reflns 352s Target id: _space_group_symop.r 352s Target id: _reflns_shell.d_res_limits 352s Found explicit loop category alias: s for reflns_shell 352s Target id: _refln.b_calc 352s Target id: _geom_hbond.distance_da 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_site.tensor_beta 352s Found explicit loop category alias: a for atom_site 352s Target id: _cell.orthogonal_matrix 352s Found explicit loop category alias: c for cell 352s Target id: _atom_sites_cartn_transform.matrix 352s Target id: _refln.phase_calc 352s Target id: geom_angle 352s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 352s dmin = ciffile['_geom.bond_distance_min'] 352s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for i in __loop_range1: 352s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for j in __loop_range2: 352s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 352s continue 352s 352s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 352s 352s d1 = numpy.linalg.norm( v1) 352s 352s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 352s continue 352s 352s 352s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 352s 352s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range3 = range(len(ciffile[__pycitems[0]])) 352s __loop_range3 = [a for a in __loop_range3 if a > j] 352s for k in __loop_range3: 352s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 352s continue 352s 352s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 352s 352s d2 = numpy.linalg.norm( v2) 352s 352s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 352s continue 352s 352s 352s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 352s 352s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 352s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 352s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 352s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 352s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 352s 352s 352s 352s 352s 352s 352s 352s 352s Target id: _cell.convert_uij_to_betaij 352s Found explicit loop category alias: c for cell 352s Target id: _model_site.cartn_xyz 352s Found explicit loop category alias: m for model_site 352s Target id: _atom_sites_cartn_transform.mat_23 352s Target id: _atom_site_aniso.type_symbol 352s Target id: _refln.f_calc 352s Target id: _refln.f_squared_meas 352s Target id: _refln.f_squared_meas_su 352s Target id: _atom_sites_cartn_transform.mat_32 352s Target id: geom_contact 352s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 352s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 352s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 352s 352s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for __pi2 in __loop_range2: 352s if ciffile["_model_site.symop"][__pi2]!='1_555': 352s continue 352s 352s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 352s 352s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 352s 352s label = ciffile["_model_site.label"][__pi2] 352s 352s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_space_group_symop.id'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range3 = range(len(ciffile[__pycitems[0]])) 352s for ns in __loop_range3: 352s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 352s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s tran = list( StarList([i,j,k])) 352s bxyz = drel_runtime.drel_add(axyz,tran) 352s 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 352s 352s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 352s 352s if dradc: 352s continue 352s 352s 352s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 352s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 352s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 352s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 352s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s Target id: _atom_type.number_in_cell 352s Found explicit loop category alias: t for atom_type 352s Target id: _atom_type_scat.cromer_mann_coeffs 352s Found explicit loop category alias: t for atom_type_scat 352s Target id: _diffrn_orient_matrix.ubij 352s Found explicit loop category alias: o for diffrn_orient_matrix 352s Target id: _atom_sites_cartn_transform.mat_12 352s Target id: _geom_bond.distance 352s Found explicit loop category alias: b for geom_bond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _cell.reciprocal_angle_gamma 352s Found explicit loop category alias: c for cell 352s Target id: geom_torsion 352s Syntax error at position 1410, line 82384 token =, value = 352s Surrounding text: .atom_site_label_1 = m1.label 352s .atom_site_label_2 *= m2.label 352s .atom_site_label_3 = m3.label 352s 352s Syntax error in method for geom_torsion; leaving as is 352s ("", 'SyntaxError()') 352s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 352s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 352s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 352s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 352s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 352s tok = call_errorfunc(self.errorfunc, errtoken, self) 352s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 352s r = errorfunc(token) 352s ^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 352s raise SyntaxError 352s None 352s Target id: _space_group_symop.t 352s Target id: _diffrn_reflns.limit_max 352s Found explicit loop category alias: t for diffrn_reflns 352s Target id: _cell.reciprocal_vector_c 352s Found explicit loop category alias: c for cell 352s Target id: _atom_sites_cartn_transform.mat_13 352s Target id: _refine_diff.density_max 352s Target id: _cell_measurement_refln.hkl 352s Found explicit loop category alias: c for cell_measurement_refln 352s Target id: _cell.reciprocal_length_c 352s Target id: _refln.a_calc 352s Target id: _refln.f_meas_su 352s Target id: _atom_type_scat.dispersion 352s Found explicit loop category alias: s for atom_type_scat 352s Target id: _space_group_symop.seitz_matrix 352s Target id: _diffrn_refln.hkl 352s Found explicit loop category alias: a for diffrn_refln 352s Target id: _atom_type_scat.dispersion_imag 352s Found explicit loop category alias: q for atom_type_scat 352s Target id: _cell.vector_b 352s Target id: _cell.reciprocal_vector_b 352s Found explicit loop category alias: c for cell 352s Target id: _geom_hbond.angle_dha 352s Found explicit loop category alias: a for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _refln.hkl 352s Found explicit loop category alias: r for refln 352s Target id: _space_group.crystal_system 352s Target id: _model_site.type_symbol 352s Target id: _model_site.fract_xyz 352s Found explicit loop category alias: m for model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _refln.d_spacing 352s Target id: _geom_angle.value 352s Found explicit loop category alias: a for geom_angle 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _diffrn_reflns.limit_min 352s Found explicit loop category alias: t for diffrn_reflns 352s Target id: _reflns.limit_max 352s Found explicit loop category alias: t for reflns 352s Target id: _atom_sites_cartn_transform.mat_31 352s Target id: _cell.reciprocal_metric_tensor 352s Found explicit loop category alias: c for cell 352s Target id: _space_group_symop.rt 352s Target id: _atom_type.key 352s Target id: _atom_site.type_symbol 352s Target id: _atom_site.fract_xyz 352s Found explicit loop category alias: a for atom_site 352s Target id: _exptl_crystal.density_diffrn 352s Target id: geom_bond 352s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 352s dmin = ciffile['_geom.bond_distance_min'] 352s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for i in __loop_range1: 352s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for j in __loop_range2: 352s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 352s continue 352s 352s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 352s 352s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 352s continue 352s 352s 352s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 352s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 352s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 352s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 352s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 352s 352s 352s 352s 352s 352s 352s Target id: _cell.volume 352s Found explicit loop category alias: c for cell 352s Target id: model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 352s atomlist = list() 352s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_atom_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 352s 352s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 352s 352s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 352s 352s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 352s 352s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 352s 352s 352s molelist = list() 352s dmin = ciffile['_geom.bond_distance_min'] 352s m = 0 352s n = 0 352s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 352s if m1!=0: 352s continue 352s 352s m = drel_runtime.aug_add(m,1) 352s 352s n = drel_runtime.aug_add(n,1) 352s 352s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 352s 352s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 352s 352s while True: 352s connect = "no" 352s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 352s if m2!=m: 352s continue 352s 352s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 352s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_space_group_symop.id'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for ns in __loop_range2: 352s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 352s bxyz,tran = Closest( axyz,a2,ciffile) 352s 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 352s 352s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 352s 352s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 352s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 352s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 352s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 352s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 352s def SymLat (s,ciffile): 352s if s[0]==' ': 352s v = StarList([5,5,5]) 352s 352s else: 352s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 352s 352s SymLat = numpy.subtract(v,5) 352s 352s 352s return SymLat 352s 352s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 352s def Closest (v,w,ciffile): 352s d = numpy.subtract(v,w) 352s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 352s 352s Closest = list( [drel_runtime.drel_add(v,t),t]) 352s 352s 352s return Closest 352s 352s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 352s def SymKey (s,ciffile): 352s if s=='.': 352s n = 1 352s 352s else: 352s n = int( s[0]) 352s 352s SymKey = n 352s 352s 352s return SymKey 352s 352s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 352s def AtomType (s,ciffile): 352s m = len( s) 352s n = 1 352s 352s if m>1 and s[1] not in '0123456789': 352s n = 2 352s 352s 352s if m>2 and s[2] in '+-': 352s n = 3 352s 352s 352s if m>3 and s[3] in '+-': 352s n = 4 352s 352s 352s AtomType = s[0:n] 352s 352s 352s return AtomType 352s 352s Set sub_subject to space_group_symop 352s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 352s def SymEquiv (c,x,ciffile): 352s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 352s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 352s 352s 352s return SymEquiv 352s 352s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 352s def SeitzFromJones (j,ciffile): 352s joneschrs = "123456xyz/,+- " 352s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 352s 352s axis = 0 352s 352s sign = 1 352s 352s inum = 0 352s 352s for i in range(0,numpy.subtract(len( j),1)+1,1): 352s c = j[i] 352s if c not in joneschrs: 352s print( 'illegal char in symmetry xyz') 352s 352s 352s if c==' ': 352s continue 352s 352s 352s if c==',': 352s axis = drel_runtime.aug_add(axis,1) 352s inum = 0 352s 352s sign = 1 352s 352s 352s elif c=='+': 352s sign = drel_runtime.drel_dot(+1,1) 352s 352s elif c=='-': 352s sign = drel_runtime.drel_dot(-1,1) 352s 352s elif c=='x': 352s s[axis,0] = sign 352s 352s elif c=='y': 352s s[axis,1] = sign 352s 352s elif c=='z': 352s s[axis,2] = sign 352s 352s else: 352s if inum==0: 352s m = int( c) 352s 352s if inum==1 and c!='/': 352s print( 'illegal num in symmetry xyz') 352s 352s 352s if inum==2: 352s n = int( c) 352s if n==5: 352s print( 'illegal translation in symmetry xyz') 352s 352s 352s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 352s 352s sign = 1 352s 352s 352s 352s inum = drel_runtime.aug_add(inum,1) 352s 352s 352s 352s 352s 352s SeitzFromJones = s 352s 352s 352s return SeitzFromJones 352s 352s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 352s def Symop (n,t,ciffile): 352s d = drel_runtime.drel_add(t,5) 352s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 352s 352s 352s return Symop 352s 352s All recursive calls will set allow_defaults to False 352s Recursion watch: call stack: ['_atom_type.radius_bond'] 352s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 352s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 352s All recursive calls will set allow_defaults to True 352s Recursion watch: call stack: ['_atom_type.radius_bond'] 352s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 352s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 352s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 352s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol'] 352s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 352s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 352s Turning [0.74, 0.77, 0.37] into string 355s .Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 355s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 355s CIF_CORE3.0.06 is a DDLm dictionary 355s Import mode All applied to following frames 355s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 355s TEMPL_ATTR1.4.08 is a DDLm dictionary 355s Import mode All applied to following frames 355s [] 355s Loopable cats:[] 355s Expansion list:{} 355s Expansion cat/obj values: {} 355s Keys for categories{} 355s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 355s COM_VAL1.4.05 is a DDLm dictionary 355s Import mode All applied to following frames 355s [] 355s Loopable cats:[] 355s Expansion list:{} 355s Expansion cat/obj values: {} 355s Keys for categories{} 355s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 355s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 355s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 355s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 355s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 355s Doing full dictionary initialisation 355s Target id: _refln.f_complex 355s Found explicit loop category alias: r for refln 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_type_scat 355s Target id: _cell.vector_c 355s Target id: _display_colour.rgb 355s Found explicit loop category alias: c for display_colour 355s Target id: _cell.reciprocal_angle_alpha 355s Found explicit loop category alias: c for cell 355s Target id: _atom_sites_cartn_transform.mat_22 355s Target id: _atom_sites_cartn_transform.mat_21 355s Target id: _space_group_symop.id 355s Target id: _atom_sites_fract_transform.matrix 355s Found explicit loop category alias: a for atom_sites_fract_transform 355s Target id: _diffrn_reflns_transf_matrix.tij 355s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 355s Target id: _atom_site_aniso.matrix_u 355s Found explicit loop category alias: a for atom_site_aniso 355s Target id: _refine_diff.density_rms 355s Target id: _diffrn_orient_refln.hkl 355s Found explicit loop category alias: a for diffrn_orient_refln 355s Target id: _atom_sites_cartn_transform.mat_33 355s Target id: _atom_site_aniso.matrix_b 355s Found explicit loop category alias: a for atom_site_aniso 355s Target id: atom_type 355s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 355s typelist = list() 355s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_atom_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 355s if type not in typelist: 355s typelist = drel_runtime.aug_append(typelist,type) 355s 355s 355s 355s for type in copy(typelist): 355s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 355s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 355s 355s 355s 355s Target id: _atom_sites_fract_transform.vector 355s Found explicit loop category alias: t for atom_sites_fract_transform 355s Target id: _cell.reciprocal_length_a 355s Target id: _geom_hbond.distance_ha 355s Found explicit loop category alias: g for geom_hbond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _atom_sites_cartn_transform.vector 355s Target id: _atom_type.radius_contact 355s Target id: _diffrn_standard_refln.hkl 355s Found explicit loop category alias: d for diffrn_standard_refln 355s Target id: _cell.convert_uiso_to_uij 355s Found explicit loop category alias: c for cell 355s Target id: _cell.atomic_mass 355s Target id: _exptl_crystal.f_000 355s Target id: _refln.f_meas 355s Target id: _refln.b_meas 355s Target id: _cell.metric_tensor 355s Found explicit loop category alias: c for cell 355s Target id: _atom_sites_cartn_transform.mat_11 355s Target id: _model_site.adp_matrix_beta 355s Found explicit loop category alias: m for model_site 355s Set sub_subject to atom_site 355s Set sub_subject to space_group_symop 355s Target id: _refine_diff.density_min 355s Target id: _refln.sin_theta_over_lambda 355s Found explicit loop category alias: r for refln 355s Target id: _refine_ls.r_factor_all 355s Target id: _cell.vector_a 355s Target id: _refine_ls.f_calc_precision 355s Target id: _geom_contact.distance 355s Found explicit loop category alias: c for geom_contact 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _space_group.multiplicity 355s Target id: _cell.reciprocal_vector_a 355s Found explicit loop category alias: c for cell 355s Target id: _refln.a_meas 355s Target id: _atom_site.site_symmetry_multiplicity 355s Found explicit loop category alias: a for atom_site 355s Target id: _cell.reciprocal_angle_beta 355s Found explicit loop category alias: c for cell 355s Target id: _geom_hbond.distance_dh 355s Found explicit loop category alias: g for geom_hbond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _reflns.limit_min 355s Found explicit loop category alias: t for reflns 355s Target id: _space_group_symop.r 355s Target id: _reflns_shell.d_res_limits 355s Found explicit loop category alias: s for reflns_shell 355s Target id: _refln.b_calc 355s Target id: _geom_hbond.distance_da 355s Found explicit loop category alias: g for geom_hbond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _atom_site.tensor_beta 355s Found explicit loop category alias: a for atom_site 355s Target id: _cell.orthogonal_matrix 355s Found explicit loop category alias: c for cell 355s Target id: _atom_sites_cartn_transform.matrix 355s Target id: _refln.phase_calc 355s Target id: geom_angle 355s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 355s dmin = ciffile['_geom.bond_distance_min'] 355s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for i in __loop_range1: 355s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 355s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for j in __loop_range2: 355s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 355s continue 355s 355s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 355s 355s d1 = numpy.linalg.norm( v1) 355s 355s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 355s continue 355s 355s 355s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 355s 355s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range3 = range(len(ciffile[__pycitems[0]])) 355s __loop_range3 = [a for a in __loop_range3 if a > j] 355s for k in __loop_range3: 355s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 355s continue 355s 355s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 355s 355s d2 = numpy.linalg.norm( v2) 355s 355s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 355s continue 355s 355s 355s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 355s 355s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 355s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 355s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 355s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 355s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 355s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 355s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 355s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 355s 355s 355s 355s 355s 355s 355s 355s 355s Target id: _cell.convert_uij_to_betaij 355s Found explicit loop category alias: c for cell 355s Target id: _model_site.cartn_xyz 355s Found explicit loop category alias: m for model_site 355s Target id: _atom_sites_cartn_transform.mat_23 355s Target id: _atom_site_aniso.type_symbol 355s Target id: _refln.f_calc 355s Target id: _refln.f_squared_meas 355s Target id: _refln.f_squared_meas_su 355s Target id: _atom_sites_cartn_transform.mat_32 355s Target id: geom_contact 355s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 355s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 355s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 355s 355s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for __pi2 in __loop_range2: 355s if ciffile["_model_site.symop"][__pi2]!='1_555': 355s continue 355s 355s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 355s 355s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 355s 355s label = ciffile["_model_site.label"][__pi2] 355s 355s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_space_group_symop.id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range3 = range(len(ciffile[__pycitems[0]])) 355s for ns in __loop_range3: 355s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 355s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 355s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 355s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 355s tran = list( StarList([i,j,k])) 355s bxyz = drel_runtime.drel_add(axyz,tran) 355s 355s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 355s 355s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 355s 355s if dradc: 355s continue 355s 355s 355s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 355s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 355s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 355s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 355s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 355s 355s 355s 355s 355s 355s 355s 355s 355s 355s 355s 355s 355s Target id: _atom_type.number_in_cell 355s Found explicit loop category alias: t for atom_type 355s Target id: _atom_type_scat.cromer_mann_coeffs 355s Found explicit loop category alias: t for atom_type_scat 355s Target id: _diffrn_orient_matrix.ubij 355s Found explicit loop category alias: o for diffrn_orient_matrix 355s Target id: _atom_sites_cartn_transform.mat_12 355s Target id: _geom_bond.distance 355s Found explicit loop category alias: b for geom_bond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _cell.reciprocal_angle_gamma 355s Found explicit loop category alias: c for cell 355s Target id: geom_torsion 355s Syntax error at position 1410, line 88438 token =, value = 355s Surrounding text: .atom_site_label_1 = m1.label 355s .atom_site_label_2 *= m2.label 355s .atom_site_label_3 = m3.label 355s 355s Syntax error in method for geom_torsion; leaving as is 355s ("", 'SyntaxError()') 355s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 355s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 355s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 355s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 355s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 355s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 355s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 355s tok = call_errorfunc(self.errorfunc, errtoken, self) 355s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 355s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 355s r = errorfunc(token) 355s ^^^^^^^^^^^^^^^^ 355s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 355s raise SyntaxError 355s None 355s Target id: _space_group_symop.t 355s Target id: _diffrn_reflns.limit_max 355s Found explicit loop category alias: t for diffrn_reflns 355s Target id: _cell.reciprocal_vector_c 355s Found explicit loop category alias: c for cell 355s Target id: _atom_sites_cartn_transform.mat_13 355s Target id: _refine_diff.density_max 355s Target id: _cell_measurement_refln.hkl 355s Found explicit loop category alias: c for cell_measurement_refln 355s Target id: _cell.reciprocal_length_c 355s Target id: _refln.a_calc 355s Target id: _refln.f_meas_su 355s Target id: _atom_type_scat.dispersion 355s Found explicit loop category alias: s for atom_type_scat 355s Target id: _space_group_symop.seitz_matrix 355s Target id: _diffrn_refln.hkl 355s Found explicit loop category alias: a for diffrn_refln 355s Target id: _atom_type_scat.dispersion_imag 355s Found explicit loop category alias: q for atom_type_scat 355s Target id: _cell.vector_b 355s Target id: _cell.reciprocal_vector_b 355s Found explicit loop category alias: c for cell 355s Target id: _geom_hbond.angle_dha 355s Found explicit loop category alias: a for geom_hbond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _refln.hkl 355s Found explicit loop category alias: r for refln 355s Target id: _space_group.crystal_system 355s Target id: _model_site.type_symbol 355s Target id: _model_site.fract_xyz 355s Found explicit loop category alias: m for model_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _refln.d_spacing 355s Target id: _geom_angle.value 355s Found explicit loop category alias: a for geom_angle 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _diffrn_reflns.limit_min 355s Found explicit loop category alias: t for diffrn_reflns 355s Target id: _reflns.limit_max 355s Found explicit loop category alias: t for reflns 355s Target id: _atom_sites_cartn_transform.mat_31 355s Target id: _cell.reciprocal_metric_tensor 355s Found explicit loop category alias: c for cell 355s Target id: _space_group_symop.rt 355s Target id: _atom_type.key 355s Target id: _atom_site.type_symbol 355s Target id: _atom_site.fract_xyz 355s Found explicit loop category alias: a for atom_site 355s Target id: _exptl_crystal.density_diffrn 355s Target id: geom_bond 355s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 355s dmin = ciffile['_geom.bond_distance_min'] 355s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for i in __loop_range1: 355s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 355s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for j in __loop_range2: 355s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 355s continue 355s 355s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 355s 355s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 355s continue 355s 355s 355s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 355s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 355s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 355s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 355s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 355s 355s 355s 355s 355s 355s 355s Target id: _cell.volume 355s Found explicit loop category alias: c for cell 355s Target id: model_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_type 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_type 355s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 355s atomlist = list() 355s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_atom_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 355s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 355s 355s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 355s 355s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 355s 355s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 355s 355s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 355s 355s 355s molelist = list() 355s dmin = ciffile['_geom.bond_distance_min'] 355s m = 0 355s n = 0 355s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 355s if m1!=0: 355s continue 355s 355s m = drel_runtime.aug_add(m,1) 355s 355s n = drel_runtime.aug_add(n,1) 355s 355s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 355s 355s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 355s 355s while True: 355s connect = "no" 355s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 355s if m2!=m: 355s continue 355s 355s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 355s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 355s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_space_group_symop.id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for ns in __loop_range2: 355s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 355s bxyz,tran = Closest( axyz,a2,ciffile) 355s 355s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 355s 355s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 355s 355s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 357s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 357s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 357s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 357s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 357s def SymLat (s,ciffile): 357s if s[0]==' ': 357s v = StarList([5,5,5]) 357s 357s else: 357s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 357s 357s SymLat = numpy.subtract(v,5) 357s 357s 357s return SymLat 357s 357s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 357s def Closest (v,w,ciffile): 357s d = numpy.subtract(v,w) 357s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 357s 357s Closest = list( [drel_runtime.drel_add(v,t),t]) 357s 357s 357s return Closest 357s 357s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 357s def SymKey (s,ciffile): 357s if s=='.': 357s n = 1 357s 357s else: 357s n = int( s[0]) 357s 357s SymKey = n 357s 357s 357s return SymKey 357s 357s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 357s def AtomType (s,ciffile): 357s m = len( s) 357s n = 1 357s 357s if m>1 and s[1] not in '0123456789': 357s n = 2 357s 357s 357s if m>2 and s[2] in '+-': 357s n = 3 357s 357s 357s if m>3 and s[3] in '+-': 357s n = 4 357s 357s 357s AtomType = s[0:n] 357s 357s 357s return AtomType 357s 357s Set sub_subject to space_group_symop 357s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 357s def SymEquiv (c,x,ciffile): 357s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 357s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 357s 357s 357s return SymEquiv 357s 357s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 357s def SeitzFromJones (j,ciffile): 357s joneschrs = "123456xyz/,+- " 357s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 357s 357s axis = 0 357s 357s sign = 1 357s 357s inum = 0 357s 357s for i in range(0,numpy.subtract(len( j),1)+1,1): 357s c = j[i] 357s if c not in joneschrs: 357s print( 'illegal char in symmetry xyz') 357s 357s 357s if c==' ': 357s continue 357s 357s 357s if c==',': 357s axis = drel_runtime.aug_add(axis,1) 357s inum = 0 357s 357s sign = 1 357s 357s 357s elif c=='+': 357s sign = drel_runtime.drel_dot(+1,1) 357s 357s elif c=='-': 357s sign = drel_runtime.drel_dot(-1,1) 357s 357s elif c=='x': 357s s[axis,0] = sign 357s 357s elif c=='y': 357s s[axis,1] = sign 357s 357s elif c=='z': 357s s[axis,2] = sign 357s 357s else: 357s if inum==0: 357s m = int( c) 357s 357s if inum==1 and c!='/': 357s print( 'illegal num in symmetry xyz') 357s 357s 357s if inum==2: 357s n = int( c) 357s if n==5: 357s print( 'illegal translation in symmetry xyz') 357s 357s 357s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 357s 357s sign = 1 357s 357s 357s 357s inum = drel_runtime.aug_add(inum,1) 357s 357s 357s 357s 357s 357s SeitzFromJones = s 357s 357s 357s return SeitzFromJones 357s 357s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 357s def Symop (n,t,ciffile): 357s d = drel_runtime.drel_add(t,5) 357s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 357s 357s 357s return Symop 357s 357s CIF_CORE3.0.06 is a DDLm dictionary 357s Import mode All applied to following frames 358s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 358s TEMPL_ATTR1.4.08 is a DDLm dictionary 358s Import mode All applied to following frames 358s [] 358s Loopable cats:[] 358s Expansion list:{} 358s Expansion cat/obj values: {} 358s Keys for categories{} 358s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 358s COM_VAL1.4.05 is a DDLm dictionary 358s Import mode All applied to following frames 358s [] 358s Loopable cats:[] 358s Expansion list:{} 358s Expansion cat/obj values: {} 358s Keys for categories{} 358s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 358s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 358s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 358s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 358s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 358s Doing full dictionary initialisation 358s Target id: _refln.f_complex 358s Found explicit loop category alias: r for refln 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_type_scat 358s Target id: _cell.vector_c 358s Target id: _display_colour.rgb 358s Found explicit loop category alias: c for display_colour 358s Target id: _cell.reciprocal_angle_alpha 358s Found explicit loop category alias: c for cell 358s Target id: _atom_sites_cartn_transform.mat_22 358s Target id: _atom_sites_cartn_transform.mat_21 358s Target id: _space_group_symop.id 358s Target id: _atom_sites_fract_transform.matrix 358s Found explicit loop category alias: a for atom_sites_fract_transform 358s Target id: _diffrn_reflns_transf_matrix.tij 358s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 358s Target id: _atom_site_aniso.matrix_u 358s Found explicit loop category alias: a for atom_site_aniso 358s Target id: _refine_diff.density_rms 358s Target id: _diffrn_orient_refln.hkl 358s Found explicit loop category alias: a for diffrn_orient_refln 358s Target id: _atom_sites_cartn_transform.mat_33 358s Target id: _atom_site_aniso.matrix_b 358s Found explicit loop category alias: a for atom_site_aniso 358s Target id: atom_type 358s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 358s typelist = list() 358s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_atom_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for __pi1 in __loop_range1: 358s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 358s if type not in typelist: 358s typelist = drel_runtime.aug_append(typelist,type) 358s 358s 358s 358s for type in copy(typelist): 358s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 358s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 358s 358s 358s 358s Target id: _atom_sites_fract_transform.vector 358s Found explicit loop category alias: t for atom_sites_fract_transform 358s Target id: _cell.reciprocal_length_a 358s Target id: _geom_hbond.distance_ha 358s Found explicit loop category alias: g for geom_hbond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _atom_sites_cartn_transform.vector 358s Target id: _atom_type.radius_contact 358s Target id: _diffrn_standard_refln.hkl 358s Found explicit loop category alias: d for diffrn_standard_refln 358s Target id: _cell.convert_uiso_to_uij 358s Found explicit loop category alias: c for cell 358s Target id: _cell.atomic_mass 358s Target id: _exptl_crystal.f_000 358s Target id: _refln.f_meas 358s Target id: _refln.b_meas 358s Target id: _cell.metric_tensor 358s Found explicit loop category alias: c for cell 358s Target id: _atom_sites_cartn_transform.mat_11 358s Target id: _model_site.adp_matrix_beta 358s Found explicit loop category alias: m for model_site 358s Set sub_subject to atom_site 358s Set sub_subject to space_group_symop 358s Target id: _refine_diff.density_min 358s Target id: _refln.sin_theta_over_lambda 358s Found explicit loop category alias: r for refln 358s Target id: _refine_ls.r_factor_all 358s Target id: _cell.vector_a 358s Target id: _refine_ls.f_calc_precision 358s Target id: _geom_contact.distance 358s Found explicit loop category alias: c for geom_contact 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _space_group.multiplicity 358s Target id: _cell.reciprocal_vector_a 358s Found explicit loop category alias: c for cell 358s Target id: _refln.a_meas 358s Target id: _atom_site.site_symmetry_multiplicity 358s Found explicit loop category alias: a for atom_site 358s Target id: _cell.reciprocal_angle_beta 358s Found explicit loop category alias: c for cell 358s Target id: _geom_hbond.distance_dh 358s Found explicit loop category alias: g for geom_hbond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _reflns.limit_min 358s Found explicit loop category alias: t for reflns 358s Target id: _space_group_symop.r 358s Target id: _reflns_shell.d_res_limits 358s Found explicit loop category alias: s for reflns_shell 358s Target id: _refln.b_calc 358s Target id: _geom_hbond.distance_da 358s Found explicit loop category alias: g for geom_hbond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _atom_site.tensor_beta 358s Found explicit loop category alias: a for atom_site 358s Target id: _cell.orthogonal_matrix 358s Found explicit loop category alias: c for cell 358s Target id: _atom_sites_cartn_transform.matrix 358s Target id: _refln.phase_calc 358s Target id: geom_angle 358s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 358s dmin = ciffile['_geom.bond_distance_min'] 358s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for i in __loop_range1: 358s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 358s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for j in __loop_range2: 358s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 358s continue 358s 358s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 358s 358s d1 = numpy.linalg.norm( v1) 358s 358s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 358s continue 358s 358s 358s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 358s 358s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range3 = range(len(ciffile[__pycitems[0]])) 358s __loop_range3 = [a for a in __loop_range3 if a > j] 358s for k in __loop_range3: 358s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 358s continue 358s 358s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 358s 358s d2 = numpy.linalg.norm( v2) 358s 358s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 358s continue 358s 358s 358s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 358s 358s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 358s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 358s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 358s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 358s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 358s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 358s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 358s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 358s 358s 358s 358s 358s 358s 358s 358s 358s Target id: _cell.convert_uij_to_betaij 358s Found explicit loop category alias: c for cell 358s Target id: _model_site.cartn_xyz 358s Found explicit loop category alias: m for model_site 358s Target id: _atom_sites_cartn_transform.mat_23 358s Target id: _atom_site_aniso.type_symbol 358s Target id: _refln.f_calc 358s Target id: _refln.f_squared_meas 358s Target id: _refln.f_squared_meas_su 358s Target id: _atom_sites_cartn_transform.mat_32 358s Target id: geom_contact 358s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 358s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for __pi1 in __loop_range1: 358s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 358s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 358s 358s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for __pi2 in __loop_range2: 358s if ciffile["_model_site.symop"][__pi2]!='1_555': 358s continue 358s 358s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 358s 358s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 358s 358s label = ciffile["_model_site.label"][__pi2] 358s 358s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_space_group_symop.id'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range3 = range(len(ciffile[__pycitems[0]])) 358s for ns in __loop_range3: 358s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 358s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 358s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 358s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 358s tran = list( StarList([i,j,k])) 358s bxyz = drel_runtime.drel_add(axyz,tran) 358s 358s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 358s 358s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 358s 358s if dradc: 358s continue 358s 358s 358s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 358s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 358s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 358s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 358s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 358s 358s 358s 358s 358s 358s 358s 358s 358s 358s 358s 358s 358s Target id: _atom_type.number_in_cell 358s Found explicit loop category alias: t for atom_type 358s Target id: _atom_type_scat.cromer_mann_coeffs 358s Found explicit loop category alias: t for atom_type_scat 358s Target id: _diffrn_orient_matrix.ubij 358s Found explicit loop category alias: o for diffrn_orient_matrix 358s Target id: _atom_sites_cartn_transform.mat_12 358s Target id: _geom_bond.distance 358s Found explicit loop category alias: b for geom_bond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _cell.reciprocal_angle_gamma 358s Found explicit loop category alias: c for cell 358s Target id: geom_torsion 358s Syntax error at position 1410, line 94492 token =, value = 358s Surrounding text: .atom_site_label_1 = m1.label 358s .atom_site_label_2 *= m2.label 358s .atom_site_label_3 = m3.label 358s 358s Syntax error in method for geom_torsion; leaving as is 358s ("", 'SyntaxError()') 358s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 358s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 358s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 358s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 358s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 358s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 358s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 358s tok = call_errorfunc(self.errorfunc, errtoken, self) 358s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 358s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 358s r = errorfunc(token) 358s ^^^^^^^^^^^^^^^^ 358s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 358s raise SyntaxError 358s None 358s Target id: _space_group_symop.t 358s Target id: _diffrn_reflns.limit_max 358s Found explicit loop category alias: t for diffrn_reflns 358s Target id: _cell.reciprocal_vector_c 358s Found explicit loop category alias: c for cell 358s Target id: _atom_sites_cartn_transform.mat_13 358s Target id: _refine_diff.density_max 358s Target id: _cell_measurement_refln.hkl 358s Found explicit loop category alias: c for cell_measurement_refln 358s Target id: _cell.reciprocal_length_c 358s Target id: _refln.a_calc 358s Target id: _refln.f_meas_su 358s Target id: _atom_type_scat.dispersion 358s Found explicit loop category alias: s for atom_type_scat 358s Target id: _space_group_symop.seitz_matrix 358s Target id: _diffrn_refln.hkl 358s Found explicit loop category alias: a for diffrn_refln 358s Target id: _atom_type_scat.dispersion_imag 358s Found explicit loop category alias: q for atom_type_scat 358s Target id: _cell.vector_b 358s Target id: _cell.reciprocal_vector_b 358s Found explicit loop category alias: c for cell 358s Target id: _geom_hbond.angle_dha 358s Found explicit loop category alias: a for geom_hbond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _refln.hkl 358s Found explicit loop category alias: r for refln 358s Target id: _space_group.crystal_system 358s Target id: _model_site.type_symbol 358s Target id: _model_site.fract_xyz 358s Found explicit loop category alias: m for model_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _refln.d_spacing 358s Target id: _geom_angle.value 358s Found explicit loop category alias: a for geom_angle 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _diffrn_reflns.limit_min 358s Found explicit loop category alias: t for diffrn_reflns 358s Target id: _reflns.limit_max 358s Found explicit loop category alias: t for reflns 358s Target id: _atom_sites_cartn_transform.mat_31 358s Target id: _cell.reciprocal_metric_tensor 358s Found explicit loop category alias: c for cell 358s Target id: _space_group_symop.rt 358s Target id: _atom_type.key 358s Target id: _atom_site.type_symbol 358s Target id: _atom_site.fract_xyz 358s Found explicit loop category alias: a for atom_site 358s Target id: _exptl_crystal.density_diffrn 358s Target id: geom_bond 358s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 358s dmin = ciffile['_geom.bond_distance_min'] 358s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for i in __loop_range1: 358s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 358s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for j in __loop_range2: 358s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 358s continue 358s 358s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 358s 358s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 358s continue 358s 358s 358s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 358s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 358s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 358s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 358s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 358s 358s 358s 358s 358s 358s 358s Target id: _cell.volume 358s Found explicit loop category alias: c for cell 358s Target id: model_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_type 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_type 358s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 358s atomlist = list() 358s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_atom_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for __pi1 in __loop_range1: 358s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 358s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 358s 358s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 358s 358s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 358s 358s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 358s 358s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 358s 358s 358s molelist = list() 358s dmin = ciffile['_geom.bond_distance_min'] 358s m = 0 358s n = 0 358s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 358s if m1!=0: 358s continue 358s 358s m = drel_runtime.aug_add(m,1) 358s 358s n = drel_runtime.aug_add(n,1) 358s 358s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 358s 358s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 358s 358s while True: 358s connect = "no" 358s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 358s if m2!=m: 358s continue 358s 358s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 358s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 358s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_space_group_symop.id'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for ns in __loop_range2: 358s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 358s bxyz,tran = Closest( axyz,a2,ciffile) 358s 358s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 358s 358s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 358s 358s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 359s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 359s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 359s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 359s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 359s def SymLat (s,ciffile): 359s if s[0]==' ': 359s v = StarList([5,5,5]) 359s 359s else: 359s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 359s 359s SymLat = numpy.subtract(v,5) 359s 359s 359s return SymLat 359s 359s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 359s def Closest (v,w,ciffile): 359s d = numpy.subtract(v,w) 359s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 359s 359s Closest = list( [drel_runtime.drel_add(v,t),t]) 359s 359s 359s return Closest 359s 359s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 359s def SymKey (s,ciffile): 359s if s=='.': 359s n = 1 359s 359s else: 359s n = int( s[0]) 359s 359s SymKey = n 359s 359s 359s return SymKey 359s 359s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 359s def AtomType (s,ciffile): 359s m = len( s) 359s n = 1 359s 359s if m>1 and s[1] not in '0123456789': 359s n = 2 359s 359s 359s if m>2 and s[2] in '+-': 359s n = 3 359s 359s 359s if m>3 and s[3] in '+-': 359s n = 4 359s 359s 359s AtomType = s[0:n] 359s 359s 359s return AtomType 359s 359s Set sub_subject to space_group_symop 359s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 359s def SymEquiv (c,x,ciffile): 359s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 359s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 359s 359s 359s return SymEquiv 359s 359s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 359s def SeitzFromJones (j,ciffile): 359s joneschrs = "123456xyz/,+- " 359s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 359s 359s axis = 0 359s 359s sign = 1 359s 359s inum = 0 359s 359s for i in range(0,numpy.subtract(len( j),1)+1,1): 359s c = j[i] 359s if c not in joneschrs: 359s print( 'illegal char in symmetry xyz') 359s 359s 359s if c==' ': 359s continue 359s 359s 359s if c==',': 359s axis = drel_runtime.aug_add(axis,1) 359s inum = 0 359s 359s sign = 1 359s 359s 359s elif c=='+': 359s sign = drel_runtime.drel_dot(+1,1) 359s 359s elif c=='-': 359s sign = drel_runtime.drel_dot(-1,1) 359s 359s elif c=='x': 359s s[axis,0] = sign 359s 359s elif c=='y': 359s s[axis,1] = sign 359s 359s elif c=='z': 359s s[axis,2] = sign 359s 359s else: 359s if inum==0: 359s m = int( c) 359s 359s if inum==1 and c!='/': 359s print( 'illegal num in symmetry xyz') 359s 359s 359s if inum==2: 359s n = int( c) 359s if n==5: 359s print( 'illegal translation in symmetry xyz') 359s 359s 359s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 359s 359s sign = 1 359s 359s 359s 359s inum = drel_runtime.aug_add(inum,1) 359s 359s 359s 359s 359s 359s SeitzFromJones = s 359s 359s 359s return SeitzFromJones 359s 359s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 359s def Symop (n,t,ciffile): 359s d = drel_runtime.drel_add(t,5) 359s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 359s 359s 359s return Symop 359s 359s demo_dic0.1.1 is a DDLm dictionary 359s Import mode All applied to following frames 359s [] 359s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 359s Expansion list:{} 359s Expansion cat/obj values: {} 359s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 359s Doing full dictionary initialisation 359s Target id: _axis.offset_convention2 359s Target id: _axis.vector_convention2 359s Target id: _array_structure_list_axis.id 359s Target id: _diffrn_scan.number_of_scanned_axes 359s Found explicit loop category alias: ds for diffrn_scan 359s Target id: simple_data_axis 359s Set sub_subject to diffrn_scan 359s Set sub_subject to full_frame 359s Set sub_subject to diffrn_scan_simple 359s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 359s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_scan_array_data.scan_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 359s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 359s 359s frame_key = StarList([scan_id,one_frame_id]) 359s 359s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 359s 359s maxprec = 0 359s 359s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list.array_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 359s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 359s precedence = ciffile["_array_structure_list.precedence"][__pi2] 359s 359s maxprec = max( StarList([maxprec,precedence])) 359s 359s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range3 = range(len(ciffile[__pycitems[0]])) 359s for __pi3 in __loop_range3: 359s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 359s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 359s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 359s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 359s 359s 359s 359s 359s 359s 359s 359s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 359s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 359s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 359s 359s 359s 359s 359s Target id: _axis.vector[1] 359s Target id: simple_array_axis 359s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 359s seen_sets = list() 359s seen_axes = list() 359s coupled_sets = list() 359s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 359s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 359s 359s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 359s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 359s 359s else: 359s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 359s 359s 359s 359s coupled_axes = list() 359s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 359s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 359s 359s 359s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_axis.id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 359s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 359s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 359s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 359s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 359s 359s 359s 359s 359s Target id: _diffrn_detector.number_of_elements 359s Found explicit loop category alias: dd for diffrn_detector 359s Target id: _scan_array_data.array_data 359s Found explicit loop category alias: sad for scan_array_data 359s Set sub_subject to diffrn_scan 359s Set sub_subject to diffrn_scan_frame 359s Set sub_subject to full_frame 359s Set sub_subject to array_data 359s Target id: _axis.vector[2] 359s Target id: _full_frame.frame_id 359s Target id: _simple_array_axis.vector_convention2 359s Found explicit loop category alias: saa for simple_array_axis 359s Target id: _diffrn_scan.frame_id_start 359s Found explicit loop category alias: ds for diffrn_scan 359s Target id: _diffrn_detector_monolithic_element.key 359s Target id: _diffrn_scan_frame.key 359s Target id: _axis.vector 359s Target id: diffrn_scan_simple_frames 359s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 359s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_scan_array_data.scan_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 359s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 359s 359s 359s 359s 359s Target id: _axis.vector[3] 359s Target id: _diffrn_scan.number_of_detectors 359s Target id: scan_array_data 359s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 359s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 359s 359s 359s 359s Target id: _simple_array_axis.offset_convention2 359s Found explicit loop category alias: saa for simple_array_axis 359s Target id: _full_frame.scan_id 359s Target id: _diffrn_detector_element.key 359s Target id: _diffrn_scan_simple.axis_id 359s Found explicit loop category alias: dss for diffrn_scan_simple 359s Target id: array_data 359s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 359s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 359s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 359s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 359s 359s 359s 359s 359s Target id: _axis.key 359s Target id: _diffrn_data_frame.detector_element_key 359s Target id: _diffrn_scan_axis.key 359s Target id: diffrn_scan_frame 359s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 359s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 359s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 359s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 359s 359s 359s 359s Target id: _array_structure_list.id 359s Target id: _full_frame.id 359s Target id: _diffrn_scan_simple_frames.id 359s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 359s Target id: _axis.offset 359s Target id: _diffrn_data_frame.key 359s Found explicit loop category alias: ddf for diffrn_data_frame 359s All recursive calls will set allow_defaults to False 359s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 359s Aliases for _diffrn_detector_monolithic.id: [] 359s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 359s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 359s Aliases for _diffrn_detector.number_of_elements: [] 359s Executing function for _diffrn_detector.number_of_elements: 359s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 359s Function passed variables 'adscq210-sn457' 359s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast'} 359s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 359s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 359s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 359s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes'] 359s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 359s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 359s Turning [1] into string 359s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 359s Set _diffrn_detector.number_of_elements to derived value [1] 359s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 359s Source dataname set: {'id', 'description', 'number_of_axes', 'make', 'gain_setting', 'layer_thickness', 'diffrn_id', 'number_of_elements'} 359s Target dataname set: {'id'} 359s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 359s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 359s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 359s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 359s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 361s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 361s Fixing item order for ['_diffrn_detector_monolithic.id'] 361s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 361s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 361s CIF_CORE3.0.06 is a DDLm dictionary 361s Import mode All applied to following frames 361s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 361s TEMPL_ATTR1.4.08 is a DDLm dictionary 361s Import mode All applied to following frames 361s [] 361s Loopable cats:[] 361s Expansion list:{} 361s Expansion cat/obj values: {} 361s Keys for categories{} 361s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 361s COM_VAL1.4.05 is a DDLm dictionary 361s Import mode All applied to following frames 361s [] 361s Loopable cats:[] 361s Expansion list:{} 361s Expansion cat/obj values: {} 361s Keys for categories{} 361s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 361s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 361s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 362s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 362s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 362s Doing full dictionary initialisation 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _cell.vector_c 362s Target id: _display_colour.rgb 362s Found explicit loop category alias: c for display_colour 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _atom_sites_cartn_transform.mat_22 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _space_group_symop.id 362s Target id: _atom_sites_fract_transform.matrix 362s Found explicit loop category alias: a for atom_sites_fract_transform 362s Target id: _diffrn_reflns_transf_matrix.tij 362s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 362s Target id: _atom_site_aniso.matrix_u 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _refine_diff.density_rms 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _cell.reciprocal_length_a 362s Target id: _geom_hbond.distance_ha 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_sites_cartn_transform.vector 362s Target id: _atom_type.radius_contact 362s Target id: _diffrn_standard_refln.hkl 362s Found explicit loop category alias: d for diffrn_standard_refln 362s Target id: _cell.convert_uiso_to_uij 362s Found explicit loop category alias: c for cell 362s Target id: _cell.atomic_mass 362s Target id: _exptl_crystal.f_000 362s Target id: _refln.f_meas 362s Target id: _refln.b_meas 362s Target id: _cell.metric_tensor 362s Found explicit loop category alias: c for cell 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: _model_site.adp_matrix_beta 362s Found explicit loop category alias: m for model_site 362s Set sub_subject to atom_site 362s Set sub_subject to space_group_symop 362s Target id: _refine_diff.density_min 362s Target id: _refln.sin_theta_over_lambda 362s Found explicit loop category alias: r for refln 362s Target id: _refine_ls.r_factor_all 362s Target id: _cell.vector_a 362s Target id: _refine_ls.f_calc_precision 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _space_group.multiplicity 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_meas 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_beta 362s Found explicit loop category alias: c for cell 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _reflns.limit_min 362s Found explicit loop category alias: t for reflns 362s Target id: _space_group_symop.r 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _geom_hbond.distance_da 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.phase_calc 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _cell.convert_uij_to_betaij 362s Found explicit loop category alias: c for cell 362s Target id: _model_site.cartn_xyz 362s Found explicit loop category alias: m for model_site 362s Target id: _atom_sites_cartn_transform.mat_23 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _refln.f_calc 362s Target id: _refln.f_squared_meas 362s Target id: _refln.f_squared_meas_su 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: geom_contact 362s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 362s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _diffrn_orient_matrix.ubij 362s Found explicit loop category alias: o for diffrn_orient_matrix 362s Target id: _atom_sites_cartn_transform.mat_12 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: geom_torsion 362s Syntax error at position 1410, line 101213 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s ^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _space_group_symop.t 362s Target id: _diffrn_reflns.limit_max 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _cell.reciprocal_vector_c 362s Found explicit loop category alias: c for cell 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _refine_diff.density_max 362s Target id: _cell_measurement_refln.hkl 362s Found explicit loop category alias: c for cell_measurement_refln 362s Target id: _cell.reciprocal_length_c 362s Target id: _refln.a_calc 362s Target id: _refln.f_meas_su 362s Target id: _atom_type_scat.dispersion 362s Found explicit loop category alias: s for atom_type_scat 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _atom_type_scat.dispersion_imag 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _cell.vector_b 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _geom_hbond.angle_dha 362s Found explicit loop category alias: a for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _refln.hkl 362s Found explicit loop category alias: r for refln 362s Target id: _space_group.crystal_system 362s Target id: _model_site.type_symbol 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _refln.d_spacing 362s Target id: _geom_angle.value 362s Found explicit loop category alias: a for geom_angle 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.reciprocal_metric_tensor 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.rt 362s Target id: _atom_type.key 362s Target id: _atom_site.type_symbol 362s Target id: _atom_site.fract_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _exptl_crystal.density_diffrn 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s demo_dic0.1.1 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 362s Doing full dictionary initialisation 362s Target id: _axis.offset_convention2 362s Target id: _axis.vector_convention2 362s Target id: _array_structure_list_axis.id 362s Target id: _diffrn_scan.number_of_scanned_axes 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: simple_data_axis 362s Set sub_subject to diffrn_scan 362s Set sub_subject to full_frame 362s Set sub_subject to diffrn_scan_simple 362s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 362s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 362s 362s frame_key = StarList([scan_id,one_frame_id]) 362s 362s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 362s 362s maxprec = 0 362s 362s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list.array_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 362s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 362s precedence = ciffile["_array_structure_list.precedence"][__pi2] 362s 362s maxprec = max( StarList([maxprec,precedence])) 362s 362s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for __pi3 in __loop_range3: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 362s 362s 362s 362s 362s 362s 362s 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 362s 362s 362s 362s 362s Target id: _axis.vector[1] 362s Target id: simple_array_axis 362s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 362s seen_sets = list() 362s seen_axes = list() 362s coupled_sets = list() 362s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 362s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 362s 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 362s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s else: 362s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s 362s 362s coupled_axes = list() 362s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 362s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 362s 362s 362s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_axis.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 362s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _diffrn_detector.number_of_elements 362s Found explicit loop category alias: dd for diffrn_detector 362s Target id: _scan_array_data.array_data 362s Found explicit loop category alias: sad for scan_array_data 362s Set sub_subject to diffrn_scan 362s Set sub_subject to diffrn_scan_frame 362s Set sub_subject to full_frame 362s Set sub_subject to array_data 362s Target id: _axis.vector[2] 362s Target id: _full_frame.frame_id 362s Target id: _simple_array_axis.vector_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: _diffrn_scan.frame_id_start 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_detector_monolithic_element.key 362s Target id: _diffrn_scan_frame.key 362s Target id: _axis.vector 362s Target id: diffrn_scan_simple_frames 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 362s 362s 362s 362s 362s Target id: _axis.vector[3] 362s Target id: _diffrn_scan.number_of_detectors 362s Target id: scan_array_data 362s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 362s 362s 362s 363s Target id: _simple_array_axis.offset_convention2 363s Found explicit loop category alias: saa for simple_array_axis 363s Target id: _full_frame.scan_id 363s Target id: _diffrn_detector_element.key 363s Target id: _diffrn_scan_simple.axis_id 363s Found explicit loop category alias: dss for diffrn_scan_simple 363s Target id: array_data 363s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 363s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 363s print('names in cat = %s' % repr(__pyallitems)) 363s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 363s print('names in cat -> %s' % repr(__pycitems)) 363s if len(__pycitems)==0: 363s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 363s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 363s print('After category creation, names in cat ->' + repr(__pycitems)) 363s 363s __loop_range2 = range(len(ciffile[__pycitems[0]])) 363s for __pi2 in __loop_range2: 363s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 363s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 363s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 363s 363s 363s 363s 363s Target id: _axis.key 363s Target id: _diffrn_data_frame.detector_element_key 363s Target id: _diffrn_scan_axis.key 363s Target id: diffrn_scan_frame 363s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 363s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 363s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 363s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 363s 363s 363s 363s Target id: _array_structure_list.id 363s Target id: _full_frame.id 363s Target id: _diffrn_scan_simple_frames.id 363s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 363s Target id: _axis.offset 363s Target id: _diffrn_data_frame.key 363s Found explicit loop category alias: ddf for diffrn_data_frame 363s All recursive calls will set allow_defaults to False 363s Recursion watch: call stack: ['_full_frame.id'] 363s Aliases for _full_frame.id: [] 363s **Now constructing category full_frame using DDLm attributes** 363s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 363s Aliases for _diffrn_data_frame.detector_element_key: [] 363s Executing function for _diffrn_data_frame.detector_element_key: 363s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 363s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 363s Function passed variables 'element1' 'adscq210-sn457' 363s Function passed variables 'element1' 'adscq210-sn457' 363s Function passed variables 'element1' 'adscq210-sn457' 363s Function passed variables 'element1' 'adscq210-sn457' 363s Function passed variables 'element1' 'adscq210-sn457' 363s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.id'] 363s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 363s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 363s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 363s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 363s Aliases for _diffrn_detector_monolithic_element.key: [] 363s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 363s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 363s Aliases for _diffrn_detector_monolithic.id: [] 363s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 363s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 363s Aliases for _diffrn_detector.number_of_elements: [] 363s Executing function for _diffrn_detector.number_of_elements: 363s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 363s Function passed variables 'adscq210-sn457' 363s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast'} 363s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 363s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 363s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 363s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes'] 363s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 363s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 363s Turning [1] into string 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 363s Set _diffrn_detector.number_of_elements to derived value [1] 363s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s Source dataname set: {'id', 'description', 'number_of_axes', 'make', 'gain_setting', 'layer_thickness', 'diffrn_id', 'number_of_elements'} 363s Target dataname set: {'id'} 363s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 363s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 363s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 363s Fixing item order for ['_diffrn_detector_monolithic.id'] 363s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 363s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 363s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 363s Aliases for _diffrn_detector_element.key: [] 363s Executing function for _diffrn_detector_element.key: 363s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 363s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 363s Function passed variables 'element1' 'adscq210-sn457' 363s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 363s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 363s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 363s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 363s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s Source dataname set: {'id', 'reference_center_units', 'reference_center_slow', 'detector_id', 'key', 'reference_center_fast'} 363s Target dataname set: {'key', 'id', 'detector_id'} 363s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 363s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 363s Source dataname set: {'id'} 363s Target dataname set: {'key', 'id', 'detector_id'} 363s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 363s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 363s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 363s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 363s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 363s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 363s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 363s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 363s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 363s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 363s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 363s Aliases for _diffrn_data_frame.key: [] 363s Executing function for _diffrn_data_frame.key: 363s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 363s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 363s Function passed variables 'scan1' 'frame1' 363s Function passed variables 'scan1' 'frame2' 363s Function passed variables 'scan1' 'frame3' 363s Function passed variables 'scan1' 'frame4' 363s Function passed variables 'scan1' 'frame5' 363s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.id'] 363s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 363s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 363s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 363s Source dataname set: {'center_slow', 'id', 'detector_element_key', 'array_section_id', 'center_fast', 'detector_id', 'array_id', 'detector_element_id', 'key', 'binary_id', 'center_units', 'details', 'scan_id'} 363s Target dataname set: {'id', 'detector_element_key', 'array_id', 'detector_element_id', 'frame_id', 'binary_id', 'scan_id'} 363s Projecting through following datanames from diffrn_data_frame to full_frame{'array_id', 'detector_element_id', 'binary_id', 'scan_id'} 363s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 363s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 363s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 363s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 363s Source dataname set: {'key', 'id', 'detector_id'} 363s Target dataname set: {'id', 'detector_element_key', 'array_id', 'detector_element_id', 'frame_id', 'binary_id', 'scan_id'} 363s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 363s Adding _full_frame.id, found pre-existing names: [] 363s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} 363s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 363s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 363s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} 363s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 363s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 363s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id']} 363s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.id'] 363s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 363s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 363s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id']} 363s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.id'] 363s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 363s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 364s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.binary_id']} 364s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.id'] 364s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 364s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 364s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.binary_id', '_full_frame.scan_id']} 364s Fixing item order for ['_full_frame.id'] 364s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 364s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 364s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 364s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 364s CIF_CORE3.0.06 is a DDLm dictionary 364s Import mode All applied to following frames 365s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 365s TEMPL_ATTR1.4.08 is a DDLm dictionary 365s Import mode All applied to following frames 365s [] 365s Loopable cats:[] 365s Expansion list:{} 365s Expansion cat/obj values: {} 365s Keys for categories{} 365s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 365s COM_VAL1.4.05 is a DDLm dictionary 365s Import mode All applied to following frames 365s [] 365s Loopable cats:[] 365s Expansion list:{} 365s Expansion cat/obj values: {} 365s Keys for categories{} 365s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 365s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 365s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 365s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 365s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 365s Doing full dictionary initialisation 365s Target id: _refln.f_complex 365s Found explicit loop category alias: r for refln 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_type_scat 365s Target id: _cell.vector_c 365s Target id: _display_colour.rgb 365s Found explicit loop category alias: c for display_colour 365s Target id: _cell.reciprocal_angle_alpha 365s Found explicit loop category alias: c for cell 365s Target id: _atom_sites_cartn_transform.mat_22 365s Target id: _atom_sites_cartn_transform.mat_21 365s Target id: _space_group_symop.id 365s Target id: _atom_sites_fract_transform.matrix 365s Found explicit loop category alias: a for atom_sites_fract_transform 365s Target id: _diffrn_reflns_transf_matrix.tij 365s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 365s Target id: _atom_site_aniso.matrix_u 365s Found explicit loop category alias: a for atom_site_aniso 365s Target id: _refine_diff.density_rms 365s Target id: _diffrn_orient_refln.hkl 365s Found explicit loop category alias: a for diffrn_orient_refln 365s Target id: _atom_sites_cartn_transform.mat_33 365s Target id: _atom_site_aniso.matrix_b 365s Found explicit loop category alias: a for atom_site_aniso 365s Target id: atom_type 365s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 365s typelist = list() 365s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_atom_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range1 = range(len(ciffile[__pycitems[0]])) 365s for __pi1 in __loop_range1: 365s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 365s if type not in typelist: 365s typelist = drel_runtime.aug_append(typelist,type) 365s 365s 365s 365s for type in copy(typelist): 365s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 365s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 365s 365s 365s 365s Target id: _atom_sites_fract_transform.vector 365s Found explicit loop category alias: t for atom_sites_fract_transform 365s Target id: _cell.reciprocal_length_a 365s Target id: _geom_hbond.distance_ha 365s Found explicit loop category alias: g for geom_hbond 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _atom_sites_cartn_transform.vector 365s Target id: _atom_type.radius_contact 365s Target id: _diffrn_standard_refln.hkl 365s Found explicit loop category alias: d for diffrn_standard_refln 365s Target id: _cell.convert_uiso_to_uij 365s Found explicit loop category alias: c for cell 365s Target id: _cell.atomic_mass 365s Target id: _exptl_crystal.f_000 365s Target id: _refln.f_meas 365s Target id: _refln.b_meas 365s Target id: _cell.metric_tensor 365s Found explicit loop category alias: c for cell 365s Target id: _atom_sites_cartn_transform.mat_11 365s Target id: _model_site.adp_matrix_beta 365s Found explicit loop category alias: m for model_site 365s Set sub_subject to atom_site 365s Set sub_subject to space_group_symop 365s Target id: _refine_diff.density_min 365s Target id: _refln.sin_theta_over_lambda 365s Found explicit loop category alias: r for refln 365s Target id: _refine_ls.r_factor_all 365s Target id: _cell.vector_a 365s Target id: _refine_ls.f_calc_precision 365s Target id: _geom_contact.distance 365s Found explicit loop category alias: c for geom_contact 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _space_group.multiplicity 365s Target id: _cell.reciprocal_vector_a 365s Found explicit loop category alias: c for cell 365s Target id: _refln.a_meas 365s Target id: _atom_site.site_symmetry_multiplicity 365s Found explicit loop category alias: a for atom_site 365s Target id: _cell.reciprocal_angle_beta 365s Found explicit loop category alias: c for cell 365s Target id: _geom_hbond.distance_dh 365s Found explicit loop category alias: g for geom_hbond 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _reflns.limit_min 365s Found explicit loop category alias: t for reflns 365s Target id: _space_group_symop.r 365s Target id: _reflns_shell.d_res_limits 365s Found explicit loop category alias: s for reflns_shell 365s Target id: _refln.b_calc 365s Target id: _geom_hbond.distance_da 365s Found explicit loop category alias: g for geom_hbond 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _atom_site.tensor_beta 365s Found explicit loop category alias: a for atom_site 365s Target id: _cell.orthogonal_matrix 365s Found explicit loop category alias: c for cell 365s Target id: _atom_sites_cartn_transform.matrix 365s Target id: _refln.phase_calc 365s Target id: geom_angle 365s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 366s dmin = ciffile['_geom.bond_distance_min'] 366s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_model_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range1 = range(len(ciffile[__pycitems[0]])) 366s for i in __loop_range1: 366s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 366s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_model_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range2 = range(len(ciffile[__pycitems[0]])) 366s for j in __loop_range2: 366s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 366s continue 366s 366s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 366s 366s d1 = numpy.linalg.norm( v1) 366s 366s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 366s continue 366s 366s 366s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 366s 366s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_model_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range3 = range(len(ciffile[__pycitems[0]])) 366s __loop_range3 = [a for a in __loop_range3 if a > j] 366s for k in __loop_range3: 366s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 366s continue 366s 366s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 366s 366s d2 = numpy.linalg.norm( v2) 366s 366s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 366s continue 366s 366s 366s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 366s 366s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 366s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 366s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 366s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 366s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 366s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 366s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 366s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 366s 366s 366s 366s 366s 366s 366s 366s 366s Target id: _cell.convert_uij_to_betaij 366s Found explicit loop category alias: c for cell 366s Target id: _model_site.cartn_xyz 366s Found explicit loop category alias: m for model_site 366s Target id: _atom_sites_cartn_transform.mat_23 366s Target id: _atom_site_aniso.type_symbol 366s Target id: _refln.f_calc 366s Target id: _refln.f_squared_meas 366s Target id: _refln.f_squared_meas_su 366s Target id: _atom_sites_cartn_transform.mat_32 366s Target id: geom_contact 366s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 366s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_model_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range1 = range(len(ciffile[__pycitems[0]])) 366s for __pi1 in __loop_range1: 366s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 366s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 366s 366s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_model_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range2 = range(len(ciffile[__pycitems[0]])) 366s for __pi2 in __loop_range2: 366s if ciffile["_model_site.symop"][__pi2]!='1_555': 366s continue 366s 366s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 366s 366s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 366s 366s label = ciffile["_model_site.label"][__pi2] 366s 366s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_space_group_symop.id'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range3 = range(len(ciffile[__pycitems[0]])) 366s for ns in __loop_range3: 366s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 366s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 366s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 366s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 366s tran = list( StarList([i,j,k])) 366s bxyz = drel_runtime.drel_add(axyz,tran) 366s 366s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 366s 366s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 366s 366s if dradc: 366s continue 366s 366s 366s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 366s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 366s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 366s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 366s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 366s 366s 366s 366s 366s 366s 366s 366s 366s 366s 366s 366s 366s Target id: _atom_type.number_in_cell 366s Found explicit loop category alias: t for atom_type 366s Target id: _atom_type_scat.cromer_mann_coeffs 366s Found explicit loop category alias: t for atom_type_scat 366s Target id: _diffrn_orient_matrix.ubij 366s Found explicit loop category alias: o for diffrn_orient_matrix 366s Target id: _atom_sites_cartn_transform.mat_12 366s Target id: _geom_bond.distance 366s Found explicit loop category alias: b for geom_bond 366s Found category used as item tag: subscribing 366s Set sub_subject to atom_site 366s Target id: _cell.reciprocal_angle_gamma 366s Found explicit loop category alias: c for cell 366s Target id: geom_torsion 366s Syntax error at position 1410, line 107934 token =, value = 366s Surrounding text: .atom_site_label_1 = m1.label 366s .atom_site_label_2 *= m2.label 366s .atom_site_label_3 = m3.label 366s 366s Syntax error in method for geom_torsion; leaving as is 366s ("", 'SyntaxError()') 366s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 366s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 366s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 366s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 366s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 366s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 366s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 366s tok = call_errorfunc(self.errorfunc, errtoken, self) 366s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 366s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 366s r = errorfunc(token) 366s ^^^^^^^^^^^^^^^^ 366s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 366s raise SyntaxError 366s None 366s Target id: _space_group_symop.t 366s Target id: _diffrn_reflns.limit_max 366s Found explicit loop category alias: t for diffrn_reflns 366s Target id: _cell.reciprocal_vector_c 366s Found explicit loop category alias: c for cell 366s Target id: _atom_sites_cartn_transform.mat_13 366s Target id: _refine_diff.density_max 366s Target id: _cell_measurement_refln.hkl 366s Found explicit loop category alias: c for cell_measurement_refln 366s Target id: _cell.reciprocal_length_c 366s Target id: _refln.a_calc 366s Target id: _refln.f_meas_su 366s Target id: _atom_type_scat.dispersion 366s Found explicit loop category alias: s for atom_type_scat 366s Target id: _space_group_symop.seitz_matrix 366s Target id: _diffrn_refln.hkl 366s Found explicit loop category alias: a for diffrn_refln 366s Target id: _atom_type_scat.dispersion_imag 366s Found explicit loop category alias: q for atom_type_scat 366s Target id: _cell.vector_b 366s Target id: _cell.reciprocal_vector_b 366s Found explicit loop category alias: c for cell 366s Target id: _geom_hbond.angle_dha 366s Found explicit loop category alias: a for geom_hbond 366s Found category used as item tag: subscribing 366s Set sub_subject to atom_site 366s Target id: _refln.hkl 366s Found explicit loop category alias: r for refln 366s Target id: _space_group.crystal_system 366s Target id: _model_site.type_symbol 366s Target id: _model_site.fract_xyz 366s Found explicit loop category alias: m for model_site 366s Found category used as item tag: subscribing 366s Set sub_subject to atom_site 366s Target id: _refln.d_spacing 366s Target id: _geom_angle.value 366s Found explicit loop category alias: a for geom_angle 366s Found category used as item tag: subscribing 366s Set sub_subject to atom_site 366s Target id: _diffrn_reflns.limit_min 366s Found explicit loop category alias: t for diffrn_reflns 366s Target id: _reflns.limit_max 366s Found explicit loop category alias: t for reflns 366s Target id: _atom_sites_cartn_transform.mat_31 366s Target id: _cell.reciprocal_metric_tensor 366s Found explicit loop category alias: c for cell 366s Target id: _space_group_symop.rt 366s Target id: _atom_type.key 366s Target id: _atom_site.type_symbol 366s Target id: _atom_site.fract_xyz 366s Found explicit loop category alias: a for atom_site 366s Target id: _exptl_crystal.density_diffrn 366s Target id: geom_bond 366s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 366s dmin = ciffile['_geom.bond_distance_min'] 366s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_model_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range1 = range(len(ciffile[__pycitems[0]])) 366s for i in __loop_range1: 366s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 366s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_model_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range2 = range(len(ciffile[__pycitems[0]])) 366s for j in __loop_range2: 366s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 366s continue 366s 366s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 366s 366s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 366s continue 366s 366s 366s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 366s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 366s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 366s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 366s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 366s 366s 366s 366s 366s 366s 366s Target id: _cell.volume 366s Found explicit loop category alias: c for cell 366s Target id: model_site 366s Found category used as item tag: subscribing 366s Set sub_subject to atom_type 366s Found category used as item tag: subscribing 366s Set sub_subject to atom_type 366s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 366s atomlist = list() 366s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_atom_site.label'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range1 = range(len(ciffile[__pycitems[0]])) 366s for __pi1 in __loop_range1: 366s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 366s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 366s 366s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 366s 366s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 366s 366s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 366s 366s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 366s 366s 366s molelist = list() 366s dmin = ciffile['_geom.bond_distance_min'] 366s m = 0 366s n = 0 366s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 366s if m1!=0: 366s continue 366s 366s m = drel_runtime.aug_add(m,1) 366s 366s n = drel_runtime.aug_add(n,1) 366s 366s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 366s 366s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 366s 366s while True: 366s connect = "no" 366s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 366s if m2!=m: 366s continue 366s 366s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 366s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 366s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 366s print('names in cat = %s' % repr(__pyallitems)) 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('names in cat -> %s' % repr(__pycitems)) 366s if len(__pycitems)==0: 366s __pydummy = ciffile['_space_group_symop.id'] 366s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 366s print('After category creation, names in cat ->' + repr(__pycitems)) 366s 366s __loop_range2 = range(len(ciffile[__pycitems[0]])) 366s for ns in __loop_range2: 366s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 366s bxyz,tran = Closest( axyz,a2,ciffile) 366s 366s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 366s 366s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 366s 366s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 369s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 369s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 369s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 369s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 369s def SymLat (s,ciffile): 369s if s[0]==' ': 369s v = StarList([5,5,5]) 369s 369s else: 369s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 369s 369s SymLat = numpy.subtract(v,5) 369s 369s 369s return SymLat 369s 369s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 369s def Closest (v,w,ciffile): 369s d = numpy.subtract(v,w) 369s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 369s 369s Closest = list( [drel_runtime.drel_add(v,t),t]) 369s 369s 369s return Closest 369s 369s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 369s def SymKey (s,ciffile): 369s if s=='.': 369s n = 1 369s 369s else: 369s n = int( s[0]) 369s 369s SymKey = n 369s 369s 369s return SymKey 369s 369s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 369s def AtomType (s,ciffile): 369s m = len( s) 369s n = 1 369s 369s if m>1 and s[1] not in '0123456789': 369s n = 2 369s 369s 369s if m>2 and s[2] in '+-': 369s n = 3 369s 369s 369s if m>3 and s[3] in '+-': 369s n = 4 369s 369s 369s AtomType = s[0:n] 369s 369s 369s return AtomType 369s 369s Set sub_subject to space_group_symop 369s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 369s def SymEquiv (c,x,ciffile): 369s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 369s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 369s 369s 369s return SymEquiv 369s 369s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 369s def SeitzFromJones (j,ciffile): 369s joneschrs = "123456xyz/,+- " 369s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 369s 369s axis = 0 369s 369s sign = 1 369s 369s inum = 0 369s 369s for i in range(0,numpy.subtract(len( j),1)+1,1): 369s c = j[i] 369s if c not in joneschrs: 369s print( 'illegal char in symmetry xyz') 369s 369s 369s if c==' ': 369s continue 369s 369s 369s if c==',': 369s axis = drel_runtime.aug_add(axis,1) 369s inum = 0 369s 369s sign = 1 369s 369s 369s elif c=='+': 369s sign = drel_runtime.drel_dot(+1,1) 369s 369s elif c=='-': 369s sign = drel_runtime.drel_dot(-1,1) 369s 369s elif c=='x': 369s s[axis,0] = sign 369s 369s elif c=='y': 369s s[axis,1] = sign 369s 369s elif c=='z': 369s s[axis,2] = sign 369s 369s else: 369s if inum==0: 369s m = int( c) 369s 369s if inum==1 and c!='/': 369s print( 'illegal num in symmetry xyz') 369s 369s 369s if inum==2: 369s n = int( c) 369s if n==5: 369s print( 'illegal translation in symmetry xyz') 369s 369s 369s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 369s 369s sign = 1 369s 369s 369s 369s inum = drel_runtime.aug_add(inum,1) 369s 369s 369s 369s 369s 369s SeitzFromJones = s 369s 369s 369s return SeitzFromJones 369s 369s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 369s def Symop (n,t,ciffile): 369s d = drel_runtime.drel_add(t,5) 369s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 369s 369s 369s return Symop 369s 369s CIF_CORE3.0.06 is a DDLm dictionary 369s Import mode All applied to following frames 369s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 369s TEMPL_ATTR1.4.08 is a DDLm dictionary 369s Import mode All applied to following frames 369s [] 369s Loopable cats:[] 369s Expansion list:{} 369s Expansion cat/obj values: {} 369s Keys for categories{} 369s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 369s COM_VAL1.4.05 is a DDLm dictionary 369s Import mode All applied to following frames 369s [] 369s Loopable cats:[] 369s Expansion list:{} 369s Expansion cat/obj values: {} 369s Keys for categories{} 369s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 369s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 369s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 370s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 370s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 370s Doing full dictionary initialisation 370s Target id: _refln.f_complex 370s Found explicit loop category alias: r for refln 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type_scat 370s Target id: _cell.vector_c 370s Target id: _display_colour.rgb 370s Found explicit loop category alias: c for display_colour 370s Target id: _cell.reciprocal_angle_alpha 370s Found explicit loop category alias: c for cell 370s Target id: _atom_sites_cartn_transform.mat_22 370s Target id: _atom_sites_cartn_transform.mat_21 370s Target id: _space_group_symop.id 370s Target id: _atom_sites_fract_transform.matrix 370s Found explicit loop category alias: a for atom_sites_fract_transform 370s Target id: _diffrn_reflns_transf_matrix.tij 370s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 370s Target id: _atom_site_aniso.matrix_u 370s Found explicit loop category alias: a for atom_site_aniso 370s Target id: _refine_diff.density_rms 370s Target id: _diffrn_orient_refln.hkl 370s Found explicit loop category alias: a for diffrn_orient_refln 370s Target id: _atom_sites_cartn_transform.mat_33 370s Target id: _atom_site_aniso.matrix_b 370s Found explicit loop category alias: a for atom_site_aniso 370s Target id: atom_type 370s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 370s typelist = list() 370s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_atom_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for __pi1 in __loop_range1: 370s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 370s if type not in typelist: 370s typelist = drel_runtime.aug_append(typelist,type) 370s 370s 370s 370s for type in copy(typelist): 370s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 370s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 370s 370s 370s 370s Target id: _atom_sites_fract_transform.vector 370s Found explicit loop category alias: t for atom_sites_fract_transform 370s Target id: _cell.reciprocal_length_a 370s Target id: _geom_hbond.distance_ha 370s Found explicit loop category alias: g for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _atom_sites_cartn_transform.vector 370s Target id: _atom_type.radius_contact 370s Target id: _diffrn_standard_refln.hkl 370s Found explicit loop category alias: d for diffrn_standard_refln 370s Target id: _cell.convert_uiso_to_uij 370s Found explicit loop category alias: c for cell 370s Target id: _cell.atomic_mass 370s Target id: _exptl_crystal.f_000 370s Target id: _refln.f_meas 370s Target id: _refln.b_meas 370s Target id: _cell.metric_tensor 370s Found explicit loop category alias: c for cell 370s Target id: _atom_sites_cartn_transform.mat_11 370s Target id: _model_site.adp_matrix_beta 370s Found explicit loop category alias: m for model_site 370s Set sub_subject to atom_site 370s Set sub_subject to space_group_symop 370s Target id: _refine_diff.density_min 370s Target id: _refln.sin_theta_over_lambda 370s Found explicit loop category alias: r for refln 370s Target id: _refine_ls.r_factor_all 370s Target id: _cell.vector_a 370s Target id: _refine_ls.f_calc_precision 370s Target id: _geom_contact.distance 370s Found explicit loop category alias: c for geom_contact 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _space_group.multiplicity 370s Target id: _cell.reciprocal_vector_a 370s Found explicit loop category alias: c for cell 370s Target id: _refln.a_meas 370s Target id: _atom_site.site_symmetry_multiplicity 370s Found explicit loop category alias: a for atom_site 370s Target id: _cell.reciprocal_angle_beta 370s Found explicit loop category alias: c for cell 370s Target id: _geom_hbond.distance_dh 370s Found explicit loop category alias: g for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _reflns.limit_min 370s Found explicit loop category alias: t for reflns 370s Target id: _space_group_symop.r 370s Target id: _reflns_shell.d_res_limits 370s Found explicit loop category alias: s for reflns_shell 370s Target id: _refln.b_calc 370s Target id: _geom_hbond.distance_da 370s Found explicit loop category alias: g for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _atom_site.tensor_beta 370s Found explicit loop category alias: a for atom_site 370s Target id: _cell.orthogonal_matrix 370s Found explicit loop category alias: c for cell 370s Target id: _atom_sites_cartn_transform.matrix 370s Target id: _refln.phase_calc 370s Target id: geom_angle 370s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 370s dmin = ciffile['_geom.bond_distance_min'] 370s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for i in __loop_range1: 370s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 370s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for j in __loop_range2: 370s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 370s continue 370s 370s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 370s 370s d1 = numpy.linalg.norm( v1) 370s 370s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 370s continue 370s 370s 370s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 370s 370s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range3 = range(len(ciffile[__pycitems[0]])) 370s __loop_range3 = [a for a in __loop_range3 if a > j] 370s for k in __loop_range3: 370s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 370s continue 370s 370s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 370s 370s d2 = numpy.linalg.norm( v2) 370s 370s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 370s continue 370s 370s 370s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 370s 370s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 370s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 370s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 370s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 370s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 370s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 370s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 370s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 370s 370s 370s 370s 370s 370s 370s 370s 370s Target id: _cell.convert_uij_to_betaij 370s Found explicit loop category alias: c for cell 370s Target id: _model_site.cartn_xyz 370s Found explicit loop category alias: m for model_site 370s Target id: _atom_sites_cartn_transform.mat_23 370s Target id: _atom_site_aniso.type_symbol 370s Target id: _refln.f_calc 370s Target id: _refln.f_squared_meas 370s Target id: _refln.f_squared_meas_su 370s Target id: _atom_sites_cartn_transform.mat_32 370s Target id: geom_contact 370s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 370s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for __pi1 in __loop_range1: 370s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 370s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 370s 370s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for __pi2 in __loop_range2: 370s if ciffile["_model_site.symop"][__pi2]!='1_555': 370s continue 370s 370s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 370s 370s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 370s 370s label = ciffile["_model_site.label"][__pi2] 370s 370s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_space_group_symop.id'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range3 = range(len(ciffile[__pycitems[0]])) 370s for ns in __loop_range3: 370s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 370s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 370s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 370s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 370s tran = list( StarList([i,j,k])) 370s bxyz = drel_runtime.drel_add(axyz,tran) 370s 370s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 370s 370s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 370s 370s if dradc: 370s continue 370s 370s 370s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 370s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 370s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 370s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 370s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s Target id: _atom_type.number_in_cell 370s Found explicit loop category alias: t for atom_type 370s Target id: _atom_type_scat.cromer_mann_coeffs 370s Found explicit loop category alias: t for atom_type_scat 370s Target id: _diffrn_orient_matrix.ubij 370s Found explicit loop category alias: o for diffrn_orient_matrix 370s Target id: _atom_sites_cartn_transform.mat_12 370s Target id: _geom_bond.distance 370s Found explicit loop category alias: b for geom_bond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _cell.reciprocal_angle_gamma 370s Found explicit loop category alias: c for cell 370s Target id: geom_torsion 370s Syntax error at position 1410, line 113988 token =, value = 370s Surrounding text: .atom_site_label_1 = m1.label 370s .atom_site_label_2 *= m2.label 370s .atom_site_label_3 = m3.label 370s 370s Syntax error in method for geom_torsion; leaving as is 370s ("", 'SyntaxError()') 370s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 370s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 370s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 370s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 370s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 370s tok = call_errorfunc(self.errorfunc, errtoken, self) 370s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 370s r = errorfunc(token) 370s ^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 370s raise SyntaxError 370s None 370s Target id: _space_group_symop.t 370s Target id: _diffrn_reflns.limit_max 370s Found explicit loop category alias: t for diffrn_reflns 370s Target id: _cell.reciprocal_vector_c 370s Found explicit loop category alias: c for cell 370s Target id: _atom_sites_cartn_transform.mat_13 370s Target id: _refine_diff.density_max 370s Target id: _cell_measurement_refln.hkl 370s Found explicit loop category alias: c for cell_measurement_refln 370s Target id: _cell.reciprocal_length_c 370s Target id: _refln.a_calc 370s Target id: _refln.f_meas_su 370s Target id: _atom_type_scat.dispersion 370s Found explicit loop category alias: s for atom_type_scat 370s Target id: _space_group_symop.seitz_matrix 370s Target id: _diffrn_refln.hkl 370s Found explicit loop category alias: a for diffrn_refln 370s Target id: _atom_type_scat.dispersion_imag 370s Found explicit loop category alias: q for atom_type_scat 370s Target id: _cell.vector_b 370s Target id: _cell.reciprocal_vector_b 370s Found explicit loop category alias: c for cell 370s Target id: _geom_hbond.angle_dha 370s Found explicit loop category alias: a for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _refln.hkl 370s Found explicit loop category alias: r for refln 370s Target id: _space_group.crystal_system 370s Target id: _model_site.type_symbol 370s Target id: _model_site.fract_xyz 370s Found explicit loop category alias: m for model_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _refln.d_spacing 370s Target id: _geom_angle.value 370s Found explicit loop category alias: a for geom_angle 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _diffrn_reflns.limit_min 370s Found explicit loop category alias: t for diffrn_reflns 370s Target id: _reflns.limit_max 370s Found explicit loop category alias: t for reflns 370s Target id: _atom_sites_cartn_transform.mat_31 370s Target id: _cell.reciprocal_metric_tensor 370s Found explicit loop category alias: c for cell 370s Target id: _space_group_symop.rt 370s Target id: _atom_type.key 370s Target id: _atom_site.type_symbol 370s Target id: _atom_site.fract_xyz 370s Found explicit loop category alias: a for atom_site 370s Target id: _exptl_crystal.density_diffrn 370s Target id: geom_bond 370s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 370s dmin = ciffile['_geom.bond_distance_min'] 370s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for i in __loop_range1: 370s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 370s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for j in __loop_range2: 370s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 370s continue 370s 370s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 370s 370s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 370s continue 370s 370s 370s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 370s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 370s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 370s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 370s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 370s 370s 370s 370s 370s 370s 370s Target id: _cell.volume 370s Found explicit loop category alias: c for cell 370s Target id: model_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type 370s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 370s atomlist = list() 370s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_atom_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for __pi1 in __loop_range1: 370s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 370s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 370s 370s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 370s 370s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 370s 370s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 370s 370s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 370s 370s 370s molelist = list() 370s dmin = ciffile['_geom.bond_distance_min'] 370s m = 0 370s n = 0 370s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 370s if m1!=0: 370s continue 370s 370s m = drel_runtime.aug_add(m,1) 370s 370s n = drel_runtime.aug_add(n,1) 370s 370s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 370s 370s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 370s 370s while True: 370s connect = "no" 370s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 370s if m2!=m: 370s continue 370s 370s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 370s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 370s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_space_group_symop.id'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for ns in __loop_range2: 370s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 370s bxyz,tran = Closest( axyz,a2,ciffile) 370s 370s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 370s 370s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 370s 370s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 372s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 372s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 372s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 372s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 372s def SymLat (s,ciffile): 372s if s[0]==' ': 372s v = StarList([5,5,5]) 372s 372s else: 372s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 372s 372s SymLat = numpy.subtract(v,5) 372s 372s 372s return SymLat 372s 372s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 372s def Closest (v,w,ciffile): 372s d = numpy.subtract(v,w) 372s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 372s 372s Closest = list( [drel_runtime.drel_add(v,t),t]) 372s 372s 372s return Closest 372s 372s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 372s def SymKey (s,ciffile): 372s if s=='.': 372s n = 1 372s 372s else: 372s n = int( s[0]) 372s 372s SymKey = n 372s 372s 372s return SymKey 372s 372s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 372s def AtomType (s,ciffile): 372s m = len( s) 372s n = 1 372s 372s if m>1 and s[1] not in '0123456789': 372s n = 2 372s 372s 372s if m>2 and s[2] in '+-': 372s n = 3 372s 372s 372s if m>3 and s[3] in '+-': 372s n = 4 372s 372s 372s AtomType = s[0:n] 372s 372s 372s return AtomType 372s 372s Set sub_subject to space_group_symop 372s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 372s def SymEquiv (c,x,ciffile): 372s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 372s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 372s 372s 372s return SymEquiv 372s 372s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 372s def SeitzFromJones (j,ciffile): 372s joneschrs = "123456xyz/,+- " 372s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 372s 372s axis = 0 372s 372s sign = 1 372s 372s inum = 0 372s 372s for i in range(0,numpy.subtract(len( j),1)+1,1): 372s c = j[i] 372s if c not in joneschrs: 372s print( 'illegal char in symmetry xyz') 372s 372s 372s if c==' ': 372s continue 372s 372s 372s if c==',': 372s axis = drel_runtime.aug_add(axis,1) 372s inum = 0 372s 372s sign = 1 372s 372s 372s elif c=='+': 372s sign = drel_runtime.drel_dot(+1,1) 372s 372s elif c=='-': 372s sign = drel_runtime.drel_dot(-1,1) 372s 372s elif c=='x': 372s s[axis,0] = sign 372s 372s elif c=='y': 372s s[axis,1] = sign 372s 372s elif c=='z': 372s s[axis,2] = sign 372s 372s else: 372s if inum==0: 372s m = int( c) 372s 372s if inum==1 and c!='/': 372s print( 'illegal num in symmetry xyz') 372s 372s 372s if inum==2: 372s n = int( c) 372s if n==5: 372s print( 'illegal translation in symmetry xyz') 372s 372s 372s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 372s 372s sign = 1 372s 372s 372s 372s inum = drel_runtime.aug_add(inum,1) 372s 372s 372s 372s 372s 372s SeitzFromJones = s 372s 372s 372s return SeitzFromJones 372s 372s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 372s def Symop (n,t,ciffile): 372s d = drel_runtime.drel_add(t,5) 372s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 372s 372s 372s return Symop 372s 372s CIF_CORE3.0.06 is a DDLm dictionary 372s Import mode All applied to following frames 373s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 373s TEMPL_ATTR1.4.08 is a DDLm dictionary 373s Import mode All applied to following frames 373s [] 373s Loopable cats:[] 373s Expansion list:{} 373s Expansion cat/obj values: {} 373s Keys for categories{} 373s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 373s COM_VAL1.4.05 is a DDLm dictionary 373s Import mode All applied to following frames 373s [] 373s Loopable cats:[] 373s Expansion list:{} 373s Expansion cat/obj values: {} 373s Keys for categories{} 373s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 373s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 373s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 373s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 373s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 373s Doing full dictionary initialisation 373s Target id: _refln.f_complex 373s Found explicit loop category alias: r for refln 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type_scat 373s Target id: _cell.vector_c 373s Target id: _display_colour.rgb 373s Found explicit loop category alias: c for display_colour 373s Target id: _cell.reciprocal_angle_alpha 373s Found explicit loop category alias: c for cell 373s Target id: _atom_sites_cartn_transform.mat_22 373s Target id: _atom_sites_cartn_transform.mat_21 373s Target id: _space_group_symop.id 373s Target id: _atom_sites_fract_transform.matrix 373s Found explicit loop category alias: a for atom_sites_fract_transform 373s Target id: _diffrn_reflns_transf_matrix.tij 373s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 373s Target id: _atom_site_aniso.matrix_u 373s Found explicit loop category alias: a for atom_site_aniso 373s Target id: _refine_diff.density_rms 373s Target id: _diffrn_orient_refln.hkl 373s Found explicit loop category alias: a for diffrn_orient_refln 373s Target id: _atom_sites_cartn_transform.mat_33 373s Target id: _atom_site_aniso.matrix_b 373s Found explicit loop category alias: a for atom_site_aniso 373s Target id: atom_type 373s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 373s typelist = list() 373s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_atom_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 373s if type not in typelist: 373s typelist = drel_runtime.aug_append(typelist,type) 373s 373s 373s 373s for type in copy(typelist): 373s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 373s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 373s 373s 373s 373s Target id: _atom_sites_fract_transform.vector 373s Found explicit loop category alias: t for atom_sites_fract_transform 373s Target id: _cell.reciprocal_length_a 373s Target id: _geom_hbond.distance_ha 373s Found explicit loop category alias: g for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _atom_sites_cartn_transform.vector 373s Target id: _atom_type.radius_contact 373s Target id: _diffrn_standard_refln.hkl 373s Found explicit loop category alias: d for diffrn_standard_refln 373s Target id: _cell.convert_uiso_to_uij 373s Found explicit loop category alias: c for cell 373s Target id: _cell.atomic_mass 373s Target id: _exptl_crystal.f_000 373s Target id: _refln.f_meas 373s Target id: _refln.b_meas 373s Target id: _cell.metric_tensor 373s Found explicit loop category alias: c for cell 373s Target id: _atom_sites_cartn_transform.mat_11 373s Target id: _model_site.adp_matrix_beta 373s Found explicit loop category alias: m for model_site 373s Set sub_subject to atom_site 373s Set sub_subject to space_group_symop 373s Target id: _refine_diff.density_min 373s Target id: _refln.sin_theta_over_lambda 373s Found explicit loop category alias: r for refln 373s Target id: _refine_ls.r_factor_all 373s Target id: _cell.vector_a 373s Target id: _refine_ls.f_calc_precision 373s Target id: _geom_contact.distance 373s Found explicit loop category alias: c for geom_contact 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _space_group.multiplicity 373s Target id: _cell.reciprocal_vector_a 373s Found explicit loop category alias: c for cell 373s Target id: _refln.a_meas 373s Target id: _atom_site.site_symmetry_multiplicity 373s Found explicit loop category alias: a for atom_site 373s Target id: _cell.reciprocal_angle_beta 373s Found explicit loop category alias: c for cell 373s Target id: _geom_hbond.distance_dh 373s Found explicit loop category alias: g for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _reflns.limit_min 373s Found explicit loop category alias: t for reflns 373s Target id: _space_group_symop.r 373s Target id: _reflns_shell.d_res_limits 373s Found explicit loop category alias: s for reflns_shell 373s Target id: _refln.b_calc 373s Target id: _geom_hbond.distance_da 373s Found explicit loop category alias: g for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _atom_site.tensor_beta 373s Found explicit loop category alias: a for atom_site 373s Target id: _cell.orthogonal_matrix 373s Found explicit loop category alias: c for cell 373s Target id: _atom_sites_cartn_transform.matrix 373s Target id: _refln.phase_calc 373s Target id: geom_angle 373s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 373s dmin = ciffile['_geom.bond_distance_min'] 373s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for i in __loop_range1: 373s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 373s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for j in __loop_range2: 373s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 373s continue 373s 373s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 373s 373s d1 = numpy.linalg.norm( v1) 373s 373s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 373s continue 373s 373s 373s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 373s 373s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range3 = range(len(ciffile[__pycitems[0]])) 373s __loop_range3 = [a for a in __loop_range3 if a > j] 373s for k in __loop_range3: 373s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 373s continue 373s 373s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 373s 373s d2 = numpy.linalg.norm( v2) 373s 373s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 373s continue 373s 373s 373s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 373s 373s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 373s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 373s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 373s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 373s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 373s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 373s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 373s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 373s 373s 373s 373s 373s 373s 373s 373s 373s Target id: _cell.convert_uij_to_betaij 373s Found explicit loop category alias: c for cell 373s Target id: _model_site.cartn_xyz 373s Found explicit loop category alias: m for model_site 373s Target id: _atom_sites_cartn_transform.mat_23 373s Target id: _atom_site_aniso.type_symbol 373s Target id: _refln.f_calc 373s Target id: _refln.f_squared_meas 373s Target id: _refln.f_squared_meas_su 373s Target id: _atom_sites_cartn_transform.mat_32 373s Target id: geom_contact 373s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 373s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 373s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 373s 373s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for __pi2 in __loop_range2: 373s if ciffile["_model_site.symop"][__pi2]!='1_555': 373s continue 373s 373s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 373s 373s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 373s 373s label = ciffile["_model_site.label"][__pi2] 373s 373s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_space_group_symop.id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range3 = range(len(ciffile[__pycitems[0]])) 373s for ns in __loop_range3: 373s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 373s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 373s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 373s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 373s tran = list( StarList([i,j,k])) 373s bxyz = drel_runtime.drel_add(axyz,tran) 373s 373s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 373s 373s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 373s 373s if dradc: 373s continue 373s 373s 373s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 373s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 373s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 373s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 373s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s Target id: _atom_type.number_in_cell 373s Found explicit loop category alias: t for atom_type 373s Target id: _atom_type_scat.cromer_mann_coeffs 373s Found explicit loop category alias: t for atom_type_scat 373s Target id: _diffrn_orient_matrix.ubij 373s Found explicit loop category alias: o for diffrn_orient_matrix 373s Target id: _atom_sites_cartn_transform.mat_12 373s Target id: _geom_bond.distance 373s Found explicit loop category alias: b for geom_bond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _cell.reciprocal_angle_gamma 373s Found explicit loop category alias: c for cell 373s Target id: geom_torsion 373s Syntax error at position 1410, line 120042 token =, value = 373s Surrounding text: .atom_site_label_1 = m1.label 373s .atom_site_label_2 *= m2.label 373s .atom_site_label_3 = m3.label 373s 373s Syntax error in method for geom_torsion; leaving as is 373s ("", 'SyntaxError()') 373s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 373s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 373s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 373s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 373s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 373s tok = call_errorfunc(self.errorfunc, errtoken, self) 373s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 373s r = errorfunc(token) 373s ^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 373s raise SyntaxError 373s None 373s Target id: _space_group_symop.t 373s Target id: _diffrn_reflns.limit_max 373s Found explicit loop category alias: t for diffrn_reflns 373s Target id: _cell.reciprocal_vector_c 373s Found explicit loop category alias: c for cell 373s Target id: _atom_sites_cartn_transform.mat_13 373s Target id: _refine_diff.density_max 373s Target id: _cell_measurement_refln.hkl 373s Found explicit loop category alias: c for cell_measurement_refln 373s Target id: _cell.reciprocal_length_c 373s Target id: _refln.a_calc 373s Target id: _refln.f_meas_su 373s Target id: _atom_type_scat.dispersion 373s Found explicit loop category alias: s for atom_type_scat 373s Target id: _space_group_symop.seitz_matrix 373s Target id: _diffrn_refln.hkl 373s Found explicit loop category alias: a for diffrn_refln 373s Target id: _atom_type_scat.dispersion_imag 373s Found explicit loop category alias: q for atom_type_scat 373s Target id: _cell.vector_b 373s Target id: _cell.reciprocal_vector_b 373s Found explicit loop category alias: c for cell 373s Target id: _geom_hbond.angle_dha 373s Found explicit loop category alias: a for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _refln.hkl 373s Found explicit loop category alias: r for refln 373s Target id: _space_group.crystal_system 373s Target id: _model_site.type_symbol 373s Target id: _model_site.fract_xyz 373s Found explicit loop category alias: m for model_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _refln.d_spacing 373s Target id: _geom_angle.value 373s Found explicit loop category alias: a for geom_angle 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _diffrn_reflns.limit_min 373s Found explicit loop category alias: t for diffrn_reflns 373s Target id: _reflns.limit_max 373s Found explicit loop category alias: t for reflns 373s Target id: _atom_sites_cartn_transform.mat_31 373s Target id: _cell.reciprocal_metric_tensor 373s Found explicit loop category alias: c for cell 373s Target id: _space_group_symop.rt 373s Target id: _atom_type.key 373s Target id: _atom_site.type_symbol 373s Target id: _atom_site.fract_xyz 373s Found explicit loop category alias: a for atom_site 373s Target id: _exptl_crystal.density_diffrn 373s Target id: geom_bond 373s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 373s dmin = ciffile['_geom.bond_distance_min'] 373s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for i in __loop_range1: 373s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 373s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for j in __loop_range2: 373s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 373s continue 373s 373s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 373s 373s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 373s continue 373s 373s 373s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 373s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 373s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 373s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 373s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 373s 373s 373s 373s 373s 373s 373s Target id: _cell.volume 373s Found explicit loop category alias: c for cell 373s Target id: model_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type 373s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 373s atomlist = list() 373s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_atom_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 373s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 373s 373s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 373s 373s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 373s 373s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 373s 373s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 373s 373s 373s molelist = list() 373s dmin = ciffile['_geom.bond_distance_min'] 373s m = 0 373s n = 0 373s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 373s if m1!=0: 373s continue 373s 373s m = drel_runtime.aug_add(m,1) 373s 373s n = drel_runtime.aug_add(n,1) 373s 373s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 373s 373s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 373s 373s while True: 373s connect = "no" 373s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 373s if m2!=m: 373s continue 373s 373s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 373s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 373s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_space_group_symop.id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for ns in __loop_range2: 373s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 373s bxyz,tran = Closest( axyz,a2,ciffile) 373s 373s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 373s 373s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 373s 373s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 373s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 373s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 373s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 373s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 373s def SymLat (s,ciffile): 373s if s[0]==' ': 373s v = StarList([5,5,5]) 373s 373s else: 373s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 373s 373s SymLat = numpy.subtract(v,5) 373s 373s 373s return SymLat 373s 373s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 373s def Closest (v,w,ciffile): 373s d = numpy.subtract(v,w) 373s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 373s 373s Closest = list( [drel_runtime.drel_add(v,t),t]) 373s 373s 373s return Closest 373s 373s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 373s def SymKey (s,ciffile): 373s if s=='.': 373s n = 1 373s 373s else: 373s n = int( s[0]) 373s 373s SymKey = n 373s 373s 373s return SymKey 373s 373s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 373s def AtomType (s,ciffile): 373s m = len( s) 373s n = 1 373s 373s if m>1 and s[1] not in '0123456789': 373s n = 2 373s 373s 373s if m>2 and s[2] in '+-': 373s n = 3 373s 373s 373s if m>3 and s[3] in '+-': 373s n = 4 373s 373s 373s AtomType = s[0:n] 373s 373s 373s return AtomType 373s 373s Set sub_subject to space_group_symop 373s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 373s def SymEquiv (c,x,ciffile): 373s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 373s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 373s 373s 373s return SymEquiv 373s 373s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 373s def SeitzFromJones (j,ciffile): 373s joneschrs = "123456xyz/,+- " 373s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 373s 373s axis = 0 373s 373s sign = 1 373s 373s inum = 0 373s 373s for i in range(0,numpy.subtract(len( j),1)+1,1): 373s c = j[i] 373s if c not in joneschrs: 373s print( 'illegal char in symmetry xyz') 373s 373s 373s if c==' ': 373s continue 373s 373s 373s if c==',': 373s axis = drel_runtime.aug_add(axis,1) 373s inum = 0 373s 373s sign = 1 373s 373s 373s elif c=='+': 373s sign = drel_runtime.drel_dot(+1,1) 373s 373s elif c=='-': 373s sign = drel_runtime.drel_dot(-1,1) 373s 373s elif c=='x': 373s s[axis,0] = sign 373s 373s elif c=='y': 373s s[axis,1] = sign 373s 373s elif c=='z': 373s s[axis,2] = sign 373s 373s else: 373s if inum==0: 373s m = int( c) 373s 373s if inum==1 and c!='/': 373s print( 'illegal num in symmetry xyz') 373s 373s 373s if inum==2: 373s n = int( c) 373s if n==5: 373s print( 'illegal translation in symmetry xyz') 373s 373s 373s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 373s 373s sign = 1 373s 373s 373s 373s inum = drel_runtime.aug_add(inum,1) 373s 373s 373s 373s 373s 373s SeitzFromJones = s 373s 373s 373s return SeitzFromJones 373s 373s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 373s def Symop (n,t,ciffile): 373s d = drel_runtime.drel_add(t,5) 373s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 373s 373s 373s return Symop 373s 373s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 373s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 373s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 373s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 373s Keyed packet: ['O', '0', '15.999', '12'] 373s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 373s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 373s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 373s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 373s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 373s All recursive calls will set allow_defaults to False 373s Recursion watch: call stack: ['_atom_type.radius_bond'] 373s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 376s ._atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 376s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 376s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol'] 376s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 376s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 376s Turning [0.74, 0.77, 0.37] into string 376s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 376s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 376s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 376s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 376s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 376s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 376s Turning [0.74, 0.77, 0.37] into string 376s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 376s CIF_CORE3.0.06 is a DDLm dictionary 376s Import mode All applied to following frames 376s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 376s TEMPL_ATTR1.4.08 is a DDLm dictionary 376s Import mode All applied to following frames 376s [] 376s Loopable cats:[] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{} 376s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 376s COM_VAL1.4.05 is a DDLm dictionary 376s Import mode All applied to following frames 376s [] 376s Loopable cats:[] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{} 376s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 376s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 376s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 376s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 376s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 376s Doing full dictionary initialisation 376s Target id: _refln.f_complex 376s Found explicit loop category alias: r for refln 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_type_scat 376s Target id: _cell.vector_c 376s Target id: _display_colour.rgb 376s Found explicit loop category alias: c for display_colour 376s Target id: _cell.reciprocal_angle_alpha 376s Found explicit loop category alias: c for cell 376s Target id: _atom_sites_cartn_transform.mat_22 376s Target id: _atom_sites_cartn_transform.mat_21 376s Target id: _space_group_symop.id 376s Target id: _atom_sites_fract_transform.matrix 376s Found explicit loop category alias: a for atom_sites_fract_transform 376s Target id: _diffrn_reflns_transf_matrix.tij 376s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 376s Target id: _atom_site_aniso.matrix_u 376s Found explicit loop category alias: a for atom_site_aniso 376s Target id: _refine_diff.density_rms 376s Target id: _diffrn_orient_refln.hkl 376s Found explicit loop category alias: a for diffrn_orient_refln 376s Target id: _atom_sites_cartn_transform.mat_33 376s Target id: _atom_site_aniso.matrix_b 376s Found explicit loop category alias: a for atom_site_aniso 376s Target id: atom_type 376s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 376s typelist = list() 376s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_atom_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range1 = range(len(ciffile[__pycitems[0]])) 376s for __pi1 in __loop_range1: 376s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 376s if type not in typelist: 376s typelist = drel_runtime.aug_append(typelist,type) 376s 376s 376s 376s for type in copy(typelist): 376s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 376s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 376s 376s 376s 376s Target id: _atom_sites_fract_transform.vector 376s Found explicit loop category alias: t for atom_sites_fract_transform 376s Target id: _cell.reciprocal_length_a 376s Target id: _geom_hbond.distance_ha 376s Found explicit loop category alias: g for geom_hbond 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _atom_sites_cartn_transform.vector 376s Target id: _atom_type.radius_contact 376s Target id: _diffrn_standard_refln.hkl 376s Found explicit loop category alias: d for diffrn_standard_refln 376s Target id: _cell.convert_uiso_to_uij 376s Found explicit loop category alias: c for cell 376s Target id: _cell.atomic_mass 376s Target id: _exptl_crystal.f_000 376s Target id: _refln.f_meas 376s Target id: _refln.b_meas 376s Target id: _cell.metric_tensor 376s Found explicit loop category alias: c for cell 376s Target id: _atom_sites_cartn_transform.mat_11 376s Target id: _model_site.adp_matrix_beta 376s Found explicit loop category alias: m for model_site 376s Set sub_subject to atom_site 376s Set sub_subject to space_group_symop 376s Target id: _refine_diff.density_min 376s Target id: _refln.sin_theta_over_lambda 376s Found explicit loop category alias: r for refln 376s Target id: _refine_ls.r_factor_all 376s Target id: _cell.vector_a 376s Target id: _refine_ls.f_calc_precision 376s Target id: _geom_contact.distance 376s Found explicit loop category alias: c for geom_contact 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _space_group.multiplicity 376s Target id: _cell.reciprocal_vector_a 376s Found explicit loop category alias: c for cell 376s Target id: _refln.a_meas 376s Target id: _atom_site.site_symmetry_multiplicity 376s Found explicit loop category alias: a for atom_site 376s Target id: _cell.reciprocal_angle_beta 376s Found explicit loop category alias: c for cell 376s Target id: _geom_hbond.distance_dh 376s Found explicit loop category alias: g for geom_hbond 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _reflns.limit_min 376s Found explicit loop category alias: t for reflns 376s Target id: _space_group_symop.r 376s Target id: _reflns_shell.d_res_limits 376s Found explicit loop category alias: s for reflns_shell 376s Target id: _refln.b_calc 376s Target id: _geom_hbond.distance_da 376s Found explicit loop category alias: g for geom_hbond 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _atom_site.tensor_beta 376s Found explicit loop category alias: a for atom_site 376s Target id: _cell.orthogonal_matrix 376s Found explicit loop category alias: c for cell 376s Target id: _atom_sites_cartn_transform.matrix 376s Target id: _refln.phase_calc 376s Target id: geom_angle 376s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 376s dmin = ciffile['_geom.bond_distance_min'] 376s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_model_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range1 = range(len(ciffile[__pycitems[0]])) 376s for i in __loop_range1: 376s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 376s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_model_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range2 = range(len(ciffile[__pycitems[0]])) 376s for j in __loop_range2: 376s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 376s continue 376s 376s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 376s 376s d1 = numpy.linalg.norm( v1) 376s 376s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 376s continue 376s 376s 376s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 376s 376s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_model_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range3 = range(len(ciffile[__pycitems[0]])) 376s __loop_range3 = [a for a in __loop_range3 if a > j] 376s for k in __loop_range3: 376s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 376s continue 376s 376s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 376s 376s d2 = numpy.linalg.norm( v2) 376s 376s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 376s continue 376s 376s 376s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 376s 376s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 376s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 376s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 376s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 376s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 376s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 376s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 376s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 376s 376s 376s 376s 376s 376s 376s 376s 376s Target id: _cell.convert_uij_to_betaij 376s Found explicit loop category alias: c for cell 376s Target id: _model_site.cartn_xyz 376s Found explicit loop category alias: m for model_site 376s Target id: _atom_sites_cartn_transform.mat_23 376s Target id: _atom_site_aniso.type_symbol 376s Target id: _refln.f_calc 376s Target id: _refln.f_squared_meas 376s Target id: _refln.f_squared_meas_su 376s Target id: _atom_sites_cartn_transform.mat_32 376s Target id: geom_contact 376s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 376s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_model_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range1 = range(len(ciffile[__pycitems[0]])) 376s for __pi1 in __loop_range1: 376s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 376s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 376s 376s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_model_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range2 = range(len(ciffile[__pycitems[0]])) 376s for __pi2 in __loop_range2: 376s if ciffile["_model_site.symop"][__pi2]!='1_555': 376s continue 376s 376s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 376s 376s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 376s 376s label = ciffile["_model_site.label"][__pi2] 376s 376s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_space_group_symop.id'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range3 = range(len(ciffile[__pycitems[0]])) 376s for ns in __loop_range3: 376s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 376s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 376s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 376s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 376s tran = list( StarList([i,j,k])) 376s bxyz = drel_runtime.drel_add(axyz,tran) 376s 376s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 376s 376s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 376s 376s if dradc: 376s continue 376s 376s 376s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 376s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 376s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 376s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 376s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 376s 376s 376s 376s 376s 376s 376s 376s 376s 376s 376s 376s 376s Target id: _atom_type.number_in_cell 376s Found explicit loop category alias: t for atom_type 376s Target id: _atom_type_scat.cromer_mann_coeffs 376s Found explicit loop category alias: t for atom_type_scat 376s Target id: _diffrn_orient_matrix.ubij 376s Found explicit loop category alias: o for diffrn_orient_matrix 376s Target id: _atom_sites_cartn_transform.mat_12 376s Target id: _geom_bond.distance 376s Found explicit loop category alias: b for geom_bond 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _cell.reciprocal_angle_gamma 376s Found explicit loop category alias: c for cell 376s Target id: geom_torsion 376s Syntax error at position 1410, line 126096 token =, value = 376s Surrounding text: .atom_site_label_1 = m1.label 376s .atom_site_label_2 *= m2.label 376s .atom_site_label_3 = m3.label 376s 376s Syntax error in method for geom_torsion; leaving as is 376s ("", 'SyntaxError()') 376s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 376s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 376s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 376s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 376s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 376s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 376s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 376s tok = call_errorfunc(self.errorfunc, errtoken, self) 376s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 376s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 376s r = errorfunc(token) 376s ^^^^^^^^^^^^^^^^ 376s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 376s raise SyntaxError 376s None 376s Target id: _space_group_symop.t 376s Target id: _diffrn_reflns.limit_max 376s Found explicit loop category alias: t for diffrn_reflns 376s Target id: _cell.reciprocal_vector_c 376s Found explicit loop category alias: c for cell 376s Target id: _atom_sites_cartn_transform.mat_13 376s Target id: _refine_diff.density_max 376s Target id: _cell_measurement_refln.hkl 376s Found explicit loop category alias: c for cell_measurement_refln 376s Target id: _cell.reciprocal_length_c 376s Target id: _refln.a_calc 376s Target id: _refln.f_meas_su 376s Target id: _atom_type_scat.dispersion 376s Found explicit loop category alias: s for atom_type_scat 376s Target id: _space_group_symop.seitz_matrix 376s Target id: _diffrn_refln.hkl 376s Found explicit loop category alias: a for diffrn_refln 376s Target id: _atom_type_scat.dispersion_imag 376s Found explicit loop category alias: q for atom_type_scat 376s Target id: _cell.vector_b 376s Target id: _cell.reciprocal_vector_b 376s Found explicit loop category alias: c for cell 376s Target id: _geom_hbond.angle_dha 376s Found explicit loop category alias: a for geom_hbond 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _refln.hkl 376s Found explicit loop category alias: r for refln 376s Target id: _space_group.crystal_system 376s Target id: _model_site.type_symbol 376s Target id: _model_site.fract_xyz 376s Found explicit loop category alias: m for model_site 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _refln.d_spacing 376s Target id: _geom_angle.value 376s Found explicit loop category alias: a for geom_angle 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_site 376s Target id: _diffrn_reflns.limit_min 376s Found explicit loop category alias: t for diffrn_reflns 376s Target id: _reflns.limit_max 376s Found explicit loop category alias: t for reflns 376s Target id: _atom_sites_cartn_transform.mat_31 376s Target id: _cell.reciprocal_metric_tensor 376s Found explicit loop category alias: c for cell 376s Target id: _space_group_symop.rt 376s Target id: _atom_type.key 376s Target id: _atom_site.type_symbol 376s Target id: _atom_site.fract_xyz 376s Found explicit loop category alias: a for atom_site 376s Target id: _exptl_crystal.density_diffrn 376s Target id: geom_bond 376s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 376s dmin = ciffile['_geom.bond_distance_min'] 376s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_model_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range1 = range(len(ciffile[__pycitems[0]])) 376s for i in __loop_range1: 376s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 376s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_model_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range2 = range(len(ciffile[__pycitems[0]])) 376s for j in __loop_range2: 376s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 376s continue 376s 376s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 376s 376s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 376s continue 376s 376s 376s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 376s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 376s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 376s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 376s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 376s 376s 376s 376s 376s 376s 376s Target id: _cell.volume 376s Found explicit loop category alias: c for cell 376s Target id: model_site 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_type 376s Found category used as item tag: subscribing 376s Set sub_subject to atom_type 376s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 376s atomlist = list() 376s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_atom_site.label'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range1 = range(len(ciffile[__pycitems[0]])) 376s for __pi1 in __loop_range1: 376s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 376s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 376s 376s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 376s 376s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 376s 376s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 376s 376s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 376s 376s 376s molelist = list() 376s dmin = ciffile['_geom.bond_distance_min'] 376s m = 0 376s n = 0 376s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 376s if m1!=0: 376s continue 376s 376s m = drel_runtime.aug_add(m,1) 376s 376s n = drel_runtime.aug_add(n,1) 376s 376s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 376s 376s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 376s 376s while True: 376s connect = "no" 376s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 376s if m2!=m: 376s continue 376s 376s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 376s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 376s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 376s print('names in cat = %s' % repr(__pyallitems)) 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('names in cat -> %s' % repr(__pycitems)) 376s if len(__pycitems)==0: 376s __pydummy = ciffile['_space_group_symop.id'] 376s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 376s print('After category creation, names in cat ->' + repr(__pycitems)) 376s 376s __loop_range2 = range(len(ciffile[__pycitems[0]])) 376s for ns in __loop_range2: 376s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 376s bxyz,tran = Closest( axyz,a2,ciffile) 376s 376s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 376s 376s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 376s 376s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 377s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 377s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 377s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 377s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 377s def SymLat (s,ciffile): 377s if s[0]==' ': 377s v = StarList([5,5,5]) 377s 377s else: 377s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 377s 377s SymLat = numpy.subtract(v,5) 377s 377s 377s return SymLat 377s 377s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 377s def Closest (v,w,ciffile): 377s d = numpy.subtract(v,w) 377s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 377s 377s Closest = list( [drel_runtime.drel_add(v,t),t]) 377s 377s 377s return Closest 377s 377s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 377s def SymKey (s,ciffile): 377s if s=='.': 377s n = 1 377s 377s else: 377s n = int( s[0]) 377s 377s SymKey = n 377s 377s 377s return SymKey 377s 377s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 377s def AtomType (s,ciffile): 377s m = len( s) 377s n = 1 377s 377s if m>1 and s[1] not in '0123456789': 377s n = 2 377s 377s 377s if m>2 and s[2] in '+-': 377s n = 3 377s 377s 377s if m>3 and s[3] in '+-': 377s n = 4 377s 377s 377s AtomType = s[0:n] 377s 377s 377s return AtomType 377s 377s Set sub_subject to space_group_symop 377s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 377s def SymEquiv (c,x,ciffile): 377s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 377s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 377s 377s 377s return SymEquiv 377s 377s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 377s def SeitzFromJones (j,ciffile): 377s joneschrs = "123456xyz/,+- " 377s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 377s 377s axis = 0 377s 377s sign = 1 377s 377s inum = 0 377s 377s for i in range(0,numpy.subtract(len( j),1)+1,1): 377s c = j[i] 377s if c not in joneschrs: 377s print( 'illegal char in symmetry xyz') 377s 377s 377s if c==' ': 377s continue 377s 377s 377s if c==',': 377s axis = drel_runtime.aug_add(axis,1) 377s inum = 0 377s 377s sign = 1 377s 377s 377s elif c=='+': 377s sign = drel_runtime.drel_dot(+1,1) 377s 377s elif c=='-': 377s sign = drel_runtime.drel_dot(-1,1) 377s 377s elif c=='x': 377s s[axis,0] = sign 377s 377s elif c=='y': 377s s[axis,1] = sign 377s 377s elif c=='z': 377s s[axis,2] = sign 377s 377s else: 377s if inum==0: 377s m = int( c) 377s 377s if inum==1 and c!='/': 377s print( 'illegal num in symmetry xyz') 377s 377s 377s if inum==2: 377s n = int( c) 377s if n==5: 377s print( 'illegal translation in symmetry xyz') 377s 377s 377s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 377s 377s sign = 1 377s 377s 377s 377s inum = drel_runtime.aug_add(inum,1) 377s 377s 377s 377s 377s 377s SeitzFromJones = s 377s 377s 377s return SeitzFromJones 377s 377s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 377s def Symop (n,t,ciffile): 377s d = drel_runtime.drel_add(t,5) 377s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 377s 377s 377s return Symop 377s 377s demo_dic0.1.1 is a DDLm dictionary 377s Import mode All applied to following frames 377s [] 377s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 377s Expansion list:{} 377s Expansion cat/obj values: {} 377s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 377s Doing full dictionary initialisation 377s Target id: _axis.offset_convention2 377s Target id: _axis.vector_convention2 377s Target id: _array_structure_list_axis.id 377s Target id: _diffrn_scan.number_of_scanned_axes 377s Found explicit loop category alias: ds for diffrn_scan 377s Target id: simple_data_axis 377s Set sub_subject to diffrn_scan 377s Set sub_subject to full_frame 377s Set sub_subject to diffrn_scan_simple 377s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 377s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_scan_array_data.scan_id'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range1 = range(len(ciffile[__pycitems[0]])) 377s for __pi1 in __loop_range1: 377s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 377s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 377s 377s frame_key = StarList([scan_id,one_frame_id]) 377s 377s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 377s 377s maxprec = 0 377s 377s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_array_structure_list.array_id'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range2 = range(len(ciffile[__pycitems[0]])) 377s for __pi2 in __loop_range2: 377s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 377s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 377s precedence = ciffile["_array_structure_list.precedence"][__pi2] 377s 377s maxprec = max( StarList([maxprec,precedence])) 377s 377s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range3 = range(len(ciffile[__pycitems[0]])) 377s for __pi3 in __loop_range3: 377s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 377s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 377s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 377s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 377s 377s 377s 377s 377s 377s 377s 377s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 377s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 377s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 377s 377s 377s 377s 377s Target id: _axis.vector[1] 377s Target id: simple_array_axis 377s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 377s seen_sets = list() 377s seen_axes = list() 377s coupled_sets = list() 377s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range1 = range(len(ciffile[__pycitems[0]])) 377s for __pi1 in __loop_range1: 377s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 377s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 377s 377s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 377s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 377s 377s else: 377s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 377s 377s 377s 377s coupled_axes = list() 377s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range2 = range(len(ciffile[__pycitems[0]])) 377s for __pi2 in __loop_range2: 377s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 377s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 377s 377s 377s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_axis.id'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range2 = range(len(ciffile[__pycitems[0]])) 377s for __pi2 in __loop_range2: 377s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 377s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 377s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 377s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 377s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 377s 377s 377s 377s 377s Target id: _diffrn_detector.number_of_elements 377s Found explicit loop category alias: dd for diffrn_detector 377s Target id: _scan_array_data.array_data 377s Found explicit loop category alias: sad for scan_array_data 377s Set sub_subject to diffrn_scan 377s Set sub_subject to diffrn_scan_frame 377s Set sub_subject to full_frame 377s Set sub_subject to array_data 377s Target id: _axis.vector[2] 377s Target id: _full_frame.frame_id 377s Target id: _simple_array_axis.vector_convention2 377s Found explicit loop category alias: saa for simple_array_axis 377s Target id: _diffrn_scan.frame_id_start 377s Found explicit loop category alias: ds for diffrn_scan 377s Target id: _diffrn_detector_monolithic_element.key 377s Target id: _diffrn_scan_frame.key 377s Target id: _axis.vector 377s Target id: diffrn_scan_simple_frames 377s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 377s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_scan_array_data.scan_id'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range1 = range(len(ciffile[__pycitems[0]])) 377s for __pi1 in __loop_range1: 377s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 377s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 377s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 377s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 377s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 377s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 377s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 377s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 377s 377s 377s 377s 377s Target id: _axis.vector[3] 377s Target id: _diffrn_scan.number_of_detectors 377s Target id: scan_array_data 377s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 377s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 377s print('names in cat = %s' % repr(__pyallitems)) 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('names in cat -> %s' % repr(__pycitems)) 377s if len(__pycitems)==0: 377s __pydummy = ciffile['_'] 377s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 377s print('After category creation, names in cat ->' + repr(__pycitems)) 377s 377s __loop_range1 = range(len(ciffile[__pycitems[0]])) 377s for __pi1 in __loop_range1: 377s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 377s 377s 377s 378s Target id: _simple_array_axis.offset_convention2 378s Found explicit loop category alias: saa for simple_array_axis 378s Target id: _full_frame.scan_id 378s Target id: _diffrn_detector_element.key 378s Target id: _diffrn_scan_simple.axis_id 378s Found explicit loop category alias: dss for diffrn_scan_simple 378s Target id: array_data 378s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 378s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for __pi2 in __loop_range2: 378s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 378s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 378s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 378s 378s 378s 378s 378s Target id: _axis.key 378s Target id: _diffrn_data_frame.detector_element_key 378s Target id: _diffrn_scan_axis.key 378s Target id: diffrn_scan_frame 378s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 378s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 378s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 378s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 378s 378s 378s 378s Target id: _array_structure_list.id 378s Target id: _full_frame.id 378s Target id: _diffrn_scan_simple_frames.id 378s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 378s Target id: _axis.offset 378s Target id: _diffrn_data_frame.key 378s Found explicit loop category alias: ddf for diffrn_data_frame 378s All recursive calls will set allow_defaults to False 378s Recursion watch: call stack: ['_diffrn_detector.id'] 378s Aliases for _diffrn_detector.id: [] 378s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 378s Source dataname set: {'id'} 378s Target dataname set: {'id', 'description', 'number_of_axes', 'make', 'gain_setting', 'layer_thickness', 'diffrn_id', 'number_of_elements'} 378s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 378s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 378s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 378s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 378s Adding _diffrn_detector.id, found pre-existing names: [] 378s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 378s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 378s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 378s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} 378s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 378s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 378s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 378s Turning [1] into string 381s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} 381s Fixing item order for [] 381s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 381s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 381s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 381s Turning [1] into string 381s q,r = ['ADSCQ210-SN457'] , [1] 381s CIF_CORE3.0.06 is a DDLm dictionary 381s Import mode All applied to following frames 381s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 381s TEMPL_ATTR1.4.08 is a DDLm dictionary 381s Import mode All applied to following frames 381s [] 381s Loopable cats:[] 381s Expansion list:{} 381s Expansion cat/obj values: {} 381s Keys for categories{} 381s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 381s COM_VAL1.4.05 is a DDLm dictionary 381s Import mode All applied to following frames 381s [] 381s Loopable cats:[] 381s Expansion list:{} 381s Expansion cat/obj values: {} 381s Keys for categories{} 381s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 381s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 381s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 381s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 381s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 381s Doing full dictionary initialisation 381s Target id: _refln.f_complex 381s Found explicit loop category alias: r for refln 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_type_scat 381s Target id: _cell.vector_c 381s Target id: _display_colour.rgb 381s Found explicit loop category alias: c for display_colour 381s Target id: _cell.reciprocal_angle_alpha 381s Found explicit loop category alias: c for cell 381s Target id: _atom_sites_cartn_transform.mat_22 381s Target id: _atom_sites_cartn_transform.mat_21 381s Target id: _space_group_symop.id 381s Target id: _atom_sites_fract_transform.matrix 381s Found explicit loop category alias: a for atom_sites_fract_transform 381s Target id: _diffrn_reflns_transf_matrix.tij 381s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 381s Target id: _atom_site_aniso.matrix_u 381s Found explicit loop category alias: a for atom_site_aniso 381s Target id: _refine_diff.density_rms 381s Target id: _diffrn_orient_refln.hkl 381s Found explicit loop category alias: a for diffrn_orient_refln 381s Target id: _atom_sites_cartn_transform.mat_33 381s Target id: _atom_site_aniso.matrix_b 381s Found explicit loop category alias: a for atom_site_aniso 381s Target id: atom_type 381s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 381s typelist = list() 381s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_atom_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range1 = range(len(ciffile[__pycitems[0]])) 381s for __pi1 in __loop_range1: 381s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 381s if type not in typelist: 381s typelist = drel_runtime.aug_append(typelist,type) 381s 381s 381s 381s for type in copy(typelist): 381s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 381s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 381s 381s 381s 381s Target id: _atom_sites_fract_transform.vector 381s Found explicit loop category alias: t for atom_sites_fract_transform 381s Target id: _cell.reciprocal_length_a 381s Target id: _geom_hbond.distance_ha 381s Found explicit loop category alias: g for geom_hbond 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _atom_sites_cartn_transform.vector 381s Target id: _atom_type.radius_contact 381s Target id: _diffrn_standard_refln.hkl 381s Found explicit loop category alias: d for diffrn_standard_refln 381s Target id: _cell.convert_uiso_to_uij 381s Found explicit loop category alias: c for cell 381s Target id: _cell.atomic_mass 381s Target id: _exptl_crystal.f_000 381s Target id: _refln.f_meas 381s Target id: _refln.b_meas 381s Target id: _cell.metric_tensor 381s Found explicit loop category alias: c for cell 381s Target id: _atom_sites_cartn_transform.mat_11 381s Target id: _model_site.adp_matrix_beta 381s Found explicit loop category alias: m for model_site 381s Set sub_subject to atom_site 381s Set sub_subject to space_group_symop 381s Target id: _refine_diff.density_min 381s Target id: _refln.sin_theta_over_lambda 381s Found explicit loop category alias: r for refln 381s Target id: _refine_ls.r_factor_all 381s Target id: _cell.vector_a 381s Target id: _refine_ls.f_calc_precision 381s Target id: _geom_contact.distance 381s Found explicit loop category alias: c for geom_contact 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _space_group.multiplicity 381s Target id: _cell.reciprocal_vector_a 381s Found explicit loop category alias: c for cell 381s Target id: _refln.a_meas 381s Target id: _atom_site.site_symmetry_multiplicity 381s Found explicit loop category alias: a for atom_site 381s Target id: _cell.reciprocal_angle_beta 381s Found explicit loop category alias: c for cell 381s Target id: _geom_hbond.distance_dh 381s Found explicit loop category alias: g for geom_hbond 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _reflns.limit_min 381s Found explicit loop category alias: t for reflns 381s Target id: _space_group_symop.r 381s Target id: _reflns_shell.d_res_limits 381s Found explicit loop category alias: s for reflns_shell 381s Target id: _refln.b_calc 381s Target id: _geom_hbond.distance_da 381s Found explicit loop category alias: g for geom_hbond 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _atom_site.tensor_beta 381s Found explicit loop category alias: a for atom_site 381s Target id: _cell.orthogonal_matrix 381s Found explicit loop category alias: c for cell 381s Target id: _atom_sites_cartn_transform.matrix 381s Target id: _refln.phase_calc 381s Target id: geom_angle 381s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 381s dmin = ciffile['_geom.bond_distance_min'] 381s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_model_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range1 = range(len(ciffile[__pycitems[0]])) 381s for i in __loop_range1: 381s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 381s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_model_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range2 = range(len(ciffile[__pycitems[0]])) 381s for j in __loop_range2: 381s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 381s continue 381s 381s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 381s 381s d1 = numpy.linalg.norm( v1) 381s 381s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 381s continue 381s 381s 381s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 381s 381s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_model_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range3 = range(len(ciffile[__pycitems[0]])) 381s __loop_range3 = [a for a in __loop_range3 if a > j] 381s for k in __loop_range3: 381s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 381s continue 381s 381s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 381s 381s d2 = numpy.linalg.norm( v2) 381s 381s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 381s continue 381s 381s 381s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 381s 381s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 381s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 381s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 381s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 381s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 381s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 381s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 381s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 381s 381s 381s 381s 381s 381s 381s 381s 381s Target id: _cell.convert_uij_to_betaij 381s Found explicit loop category alias: c for cell 381s Target id: _model_site.cartn_xyz 381s Found explicit loop category alias: m for model_site 381s Target id: _atom_sites_cartn_transform.mat_23 381s Target id: _atom_site_aniso.type_symbol 381s Target id: _refln.f_calc 381s Target id: _refln.f_squared_meas 381s Target id: _refln.f_squared_meas_su 381s Target id: _atom_sites_cartn_transform.mat_32 381s Target id: geom_contact 381s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 381s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_model_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range1 = range(len(ciffile[__pycitems[0]])) 381s for __pi1 in __loop_range1: 381s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 381s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 381s 381s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_model_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range2 = range(len(ciffile[__pycitems[0]])) 381s for __pi2 in __loop_range2: 381s if ciffile["_model_site.symop"][__pi2]!='1_555': 381s continue 381s 381s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 381s 381s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 381s 381s label = ciffile["_model_site.label"][__pi2] 381s 381s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_space_group_symop.id'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range3 = range(len(ciffile[__pycitems[0]])) 381s for ns in __loop_range3: 381s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 381s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 381s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 381s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 381s tran = list( StarList([i,j,k])) 381s bxyz = drel_runtime.drel_add(axyz,tran) 381s 381s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 381s 381s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 381s 381s if dradc: 381s continue 381s 381s 381s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 381s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 381s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 381s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 381s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 381s 381s 381s 381s 381s 381s 381s 381s 381s 381s 381s 381s 381s Target id: _atom_type.number_in_cell 381s Found explicit loop category alias: t for atom_type 381s Target id: _atom_type_scat.cromer_mann_coeffs 381s Found explicit loop category alias: t for atom_type_scat 381s Target id: _diffrn_orient_matrix.ubij 381s Found explicit loop category alias: o for diffrn_orient_matrix 381s Target id: _atom_sites_cartn_transform.mat_12 381s Target id: _geom_bond.distance 381s Found explicit loop category alias: b for geom_bond 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _cell.reciprocal_angle_gamma 381s Found explicit loop category alias: c for cell 381s Target id: geom_torsion 381s Syntax error at position 1410, line 132817 token =, value = 381s Surrounding text: .atom_site_label_1 = m1.label 381s .atom_site_label_2 *= m2.label 381s .atom_site_label_3 = m3.label 381s 381s Syntax error in method for geom_torsion; leaving as is 381s ("", 'SyntaxError()') 381s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 381s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 381s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 381s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 381s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 381s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 381s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 381s tok = call_errorfunc(self.errorfunc, errtoken, self) 381s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 381s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 381s r = errorfunc(token) 381s ^^^^^^^^^^^^^^^^ 381s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 381s raise SyntaxError 381s None 381s Target id: _space_group_symop.t 381s Target id: _diffrn_reflns.limit_max 381s Found explicit loop category alias: t for diffrn_reflns 381s Target id: _cell.reciprocal_vector_c 381s Found explicit loop category alias: c for cell 381s Target id: _atom_sites_cartn_transform.mat_13 381s Target id: _refine_diff.density_max 381s Target id: _cell_measurement_refln.hkl 381s Found explicit loop category alias: c for cell_measurement_refln 381s Target id: _cell.reciprocal_length_c 381s Target id: _refln.a_calc 381s Target id: _refln.f_meas_su 381s Target id: _atom_type_scat.dispersion 381s Found explicit loop category alias: s for atom_type_scat 381s Target id: _space_group_symop.seitz_matrix 381s Target id: _diffrn_refln.hkl 381s Found explicit loop category alias: a for diffrn_refln 381s Target id: _atom_type_scat.dispersion_imag 381s Found explicit loop category alias: q for atom_type_scat 381s Target id: _cell.vector_b 381s Target id: _cell.reciprocal_vector_b 381s Found explicit loop category alias: c for cell 381s Target id: _geom_hbond.angle_dha 381s Found explicit loop category alias: a for geom_hbond 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _refln.hkl 381s Found explicit loop category alias: r for refln 381s Target id: _space_group.crystal_system 381s Target id: _model_site.type_symbol 381s Target id: _model_site.fract_xyz 381s Found explicit loop category alias: m for model_site 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _refln.d_spacing 381s Target id: _geom_angle.value 381s Found explicit loop category alias: a for geom_angle 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_site 381s Target id: _diffrn_reflns.limit_min 381s Found explicit loop category alias: t for diffrn_reflns 381s Target id: _reflns.limit_max 381s Found explicit loop category alias: t for reflns 381s Target id: _atom_sites_cartn_transform.mat_31 381s Target id: _cell.reciprocal_metric_tensor 381s Found explicit loop category alias: c for cell 381s Target id: _space_group_symop.rt 381s Target id: _atom_type.key 381s Target id: _atom_site.type_symbol 381s Target id: _atom_site.fract_xyz 381s Found explicit loop category alias: a for atom_site 381s Target id: _exptl_crystal.density_diffrn 381s Target id: geom_bond 381s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 381s dmin = ciffile['_geom.bond_distance_min'] 381s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_model_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range1 = range(len(ciffile[__pycitems[0]])) 381s for i in __loop_range1: 381s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 381s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_model_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range2 = range(len(ciffile[__pycitems[0]])) 381s for j in __loop_range2: 381s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 381s continue 381s 381s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 381s 381s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 381s continue 381s 381s 381s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 381s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 381s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 381s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 381s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 381s 381s 381s 381s 381s 381s 381s Target id: _cell.volume 381s Found explicit loop category alias: c for cell 381s Target id: model_site 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_type 381s Found category used as item tag: subscribing 381s Set sub_subject to atom_type 381s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 381s atomlist = list() 381s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_atom_site.label'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range1 = range(len(ciffile[__pycitems[0]])) 381s for __pi1 in __loop_range1: 381s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 381s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 381s 381s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 381s 381s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 381s 381s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 381s 381s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 381s 381s 381s molelist = list() 381s dmin = ciffile['_geom.bond_distance_min'] 381s m = 0 381s n = 0 381s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 381s if m1!=0: 381s continue 381s 381s m = drel_runtime.aug_add(m,1) 381s 381s n = drel_runtime.aug_add(n,1) 381s 381s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 381s 381s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 381s 381s while True: 381s connect = "no" 381s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 381s if m2!=m: 381s continue 381s 381s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 381s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 381s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 381s print('names in cat = %s' % repr(__pyallitems)) 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('names in cat -> %s' % repr(__pycitems)) 381s if len(__pycitems)==0: 381s __pydummy = ciffile['_space_group_symop.id'] 381s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 381s print('After category creation, names in cat ->' + repr(__pycitems)) 381s 381s __loop_range2 = range(len(ciffile[__pycitems[0]])) 381s for ns in __loop_range2: 381s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 381s bxyz,tran = Closest( axyz,a2,ciffile) 381s 381s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 381s 381s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 381s 381s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 382s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 382s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 382s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 382s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 382s def SymLat (s,ciffile): 382s if s[0]==' ': 382s v = StarList([5,5,5]) 382s 382s else: 382s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 382s 382s SymLat = numpy.subtract(v,5) 382s 382s 382s return SymLat 382s 382s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 382s def Closest (v,w,ciffile): 382s d = numpy.subtract(v,w) 382s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 382s 382s Closest = list( [drel_runtime.drel_add(v,t),t]) 382s 382s 382s return Closest 382s 382s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 382s def SymKey (s,ciffile): 382s if s=='.': 382s n = 1 382s 382s else: 382s n = int( s[0]) 382s 382s SymKey = n 382s 382s 382s return SymKey 382s 382s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 382s def AtomType (s,ciffile): 382s m = len( s) 382s n = 1 382s 382s if m>1 and s[1] not in '0123456789': 382s n = 2 382s 382s 382s if m>2 and s[2] in '+-': 382s n = 3 382s 382s 382s if m>3 and s[3] in '+-': 382s n = 4 382s 382s 382s AtomType = s[0:n] 382s 382s 382s return AtomType 382s 382s Set sub_subject to space_group_symop 382s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 382s def SymEquiv (c,x,ciffile): 382s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 382s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 382s 382s 382s return SymEquiv 382s 382s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 382s def SeitzFromJones (j,ciffile): 382s joneschrs = "123456xyz/,+- " 382s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 382s 382s axis = 0 382s 382s sign = 1 382s 382s inum = 0 382s 382s for i in range(0,numpy.subtract(len( j),1)+1,1): 382s c = j[i] 382s if c not in joneschrs: 382s print( 'illegal char in symmetry xyz') 382s 382s 382s if c==' ': 382s continue 382s 382s 382s if c==',': 382s axis = drel_runtime.aug_add(axis,1) 382s inum = 0 382s 382s sign = 1 382s 382s 382s elif c=='+': 382s sign = drel_runtime.drel_dot(+1,1) 382s 382s elif c=='-': 382s sign = drel_runtime.drel_dot(-1,1) 382s 382s elif c=='x': 382s s[axis,0] = sign 382s 382s elif c=='y': 382s s[axis,1] = sign 382s 382s elif c=='z': 382s s[axis,2] = sign 382s 382s else: 382s if inum==0: 382s m = int( c) 382s 382s if inum==1 and c!='/': 382s print( 'illegal num in symmetry xyz') 382s 382s 382s if inum==2: 382s n = int( c) 382s if n==5: 382s print( 'illegal translation in symmetry xyz') 382s 382s 382s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 382s 382s sign = 1 382s 382s 382s 382s inum = drel_runtime.aug_add(inum,1) 382s 382s 382s 382s 382s 382s SeitzFromJones = s 382s 382s 382s return SeitzFromJones 382s 382s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 382s def Symop (n,t,ciffile): 382s d = drel_runtime.drel_add(t,5) 382s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 382s 382s 382s return Symop 382s 382s demo_dic0.1.1 is a DDLm dictionary 382s Import mode All applied to following frames 382s [] 382s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 382s Expansion list:{} 382s Expansion cat/obj values: {} 382s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 382s Doing full dictionary initialisation 382s Target id: _axis.offset_convention2 382s Target id: _axis.vector_convention2 382s Target id: _array_structure_list_axis.id 382s Target id: _diffrn_scan.number_of_scanned_axes 382s Found explicit loop category alias: ds for diffrn_scan 382s Target id: simple_data_axis 382s Set sub_subject to diffrn_scan 382s Set sub_subject to full_frame 382s Set sub_subject to diffrn_scan_simple 382s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 382s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_scan_array_data.scan_id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range1 = range(len(ciffile[__pycitems[0]])) 382s for __pi1 in __loop_range1: 382s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 382s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 382s 382s frame_key = StarList([scan_id,one_frame_id]) 382s 382s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 382s 382s maxprec = 0 382s 382s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_array_structure_list.array_id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range2 = range(len(ciffile[__pycitems[0]])) 382s for __pi2 in __loop_range2: 382s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 382s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 382s precedence = ciffile["_array_structure_list.precedence"][__pi2] 382s 382s maxprec = max( StarList([maxprec,precedence])) 382s 382s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range3 = range(len(ciffile[__pycitems[0]])) 382s for __pi3 in __loop_range3: 382s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 382s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 382s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 382s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 382s 382s 382s 382s 382s 382s 382s 382s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 382s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 382s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 382s 382s 382s 382s 382s Target id: _axis.vector[1] 382s Target id: simple_array_axis 382s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 382s seen_sets = list() 382s seen_axes = list() 382s coupled_sets = list() 382s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range1 = range(len(ciffile[__pycitems[0]])) 382s for __pi1 in __loop_range1: 382s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 382s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 382s 382s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 382s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 382s 382s else: 382s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 382s 382s 382s 382s coupled_axes = list() 382s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range2 = range(len(ciffile[__pycitems[0]])) 382s for __pi2 in __loop_range2: 382s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 382s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 382s 382s 382s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_axis.id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range2 = range(len(ciffile[__pycitems[0]])) 382s for __pi2 in __loop_range2: 382s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 382s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 382s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 382s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 382s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 382s 382s 382s 382s 382s Target id: _diffrn_detector.number_of_elements 382s Found explicit loop category alias: dd for diffrn_detector 382s Target id: _scan_array_data.array_data 382s Found explicit loop category alias: sad for scan_array_data 382s Set sub_subject to diffrn_scan 382s Set sub_subject to diffrn_scan_frame 382s Set sub_subject to full_frame 382s Set sub_subject to array_data 382s Target id: _axis.vector[2] 382s Target id: _full_frame.frame_id 382s Target id: _simple_array_axis.vector_convention2 382s Found explicit loop category alias: saa for simple_array_axis 382s Target id: _diffrn_scan.frame_id_start 382s Found explicit loop category alias: ds for diffrn_scan 382s Target id: _diffrn_detector_monolithic_element.key 382s Target id: _diffrn_scan_frame.key 382s Target id: _axis.vector 382s Target id: diffrn_scan_simple_frames 382s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 382s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_scan_array_data.scan_id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range1 = range(len(ciffile[__pycitems[0]])) 382s for __pi1 in __loop_range1: 382s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 382s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 382s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 382s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 382s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 382s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 382s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 382s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 382s 382s 382s 382s 382s Target id: _axis.vector[3] 382s Target id: _diffrn_scan.number_of_detectors 382s Target id: scan_array_data 382s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 382s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range1 = range(len(ciffile[__pycitems[0]])) 382s for __pi1 in __loop_range1: 382s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 382s 382s 382s 382s Target id: _simple_array_axis.offset_convention2 382s Found explicit loop category alias: saa for simple_array_axis 382s Target id: _full_frame.scan_id 382s Target id: _diffrn_detector_element.key 382s Target id: _diffrn_scan_simple.axis_id 382s Found explicit loop category alias: dss for diffrn_scan_simple 382s Target id: array_data 382s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 382s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 382s print('names in cat = %s' % repr(__pyallitems)) 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('names in cat -> %s' % repr(__pycitems)) 382s if len(__pycitems)==0: 382s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 382s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 382s print('After category creation, names in cat ->' + repr(__pycitems)) 382s 382s __loop_range2 = range(len(ciffile[__pycitems[0]])) 382s for __pi2 in __loop_range2: 382s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 382s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 382s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 382s 382s 382s 382s 382s Target id: _axis.key 382s Target id: _diffrn_data_frame.detector_element_key 382s Target id: _diffrn_scan_axis.key 382s Target id: diffrn_scan_frame 382s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 382s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 382s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 382s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 382s 382s 382s 382s Target id: _array_structure_list.id 382s Target id: _full_frame.id 382s Target id: _diffrn_scan_simple_frames.id 382s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 382s Target id: _axis.offset 382s Target id: _diffrn_data_frame.key 382s Found explicit loop category alias: ddf for diffrn_data_frame 382s All recursive calls will set allow_defaults to False 382s Recursion watch: call stack: ['_axis.key'] 382s Aliases for _axis.key: [] 382s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 382s Source dataname set: {'vector', 'offset', 'id', 'type', 'vector_convention2'} 382s Target dataname set: {'id', 'system', 'rotation_axis', 'key', 'rotation', 'offset_2', 'depends_on', 'equipment', 'offset', 'type', 'equipment_component', 'vector_2', 'offset_3', 'offset_convention2', 'vector_1', 'vector', 'vector_3', 'vector_convention2', 'offset_1'} 382s Projecting through following datanames from detector_axis to axis{'vector', 'offset', 'type', 'vector_convention2'} 382s _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 382s _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 382s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 382s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 382s Aliases for _detector_axis.vector_convention2: [] 382s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 382s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 382s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 382s Source dataname set: {'vector', 'offset', 'id', 'type'} 382s Target dataname set: {'id', 'system', 'rotation_axis', 'key', 'rotation', 'offset_2', 'depends_on', 'equipment', 'offset', 'type', 'equipment_component', 'vector_2', 'offset_3', 'offset_convention2', 'vector_1', 'vector', 'vector_3', 'vector_convention2', 'offset_1'} 382s Projecting through following datanames from goniometer_axis to axis{'vector', 'offset', 'type'} 382s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 382s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 382s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 382s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 382s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 382s Reverse filter: Updating _axis.offset: was [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 382s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 382s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 382s Now storing {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 382s Adding _axis.key, found pre-existing names: [] 382s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 382s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 382s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 382s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} 382s Adding _axis.vector, found pre-existing names: ['_axis.key'] 382s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 382s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 382s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector']} 382s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.key'] 382s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 382s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']] 382s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.offset']} 382s Adding _axis.type, found pre-existing names: ['_axis.vector', '_axis.key', '_axis.offset'] 382s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 382s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 382s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.offset', '_axis.type']} 382s Adding _axis.equipment, found pre-existing names: ['_axis.type', '_axis.vector', '_axis.key', '_axis.offset'] 382s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 382s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 384s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.offset', '_axis.type', '_axis.equipment']} 384s Fixing item order for ['_axis.key'] 384s **Tried pullbacks, obtained for axis {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 384s Set _axis.key to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 384s q ends up as:[['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 384s CIF_CORE3.0.06 is a DDLm dictionary 384s Import mode All applied to following frames 384s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 384s TEMPL_ATTR1.4.08 is a DDLm dictionary 384s Import mode All applied to following frames 384s [] 384s Loopable cats:[] 384s Expansion list:{} 384s Expansion cat/obj values: {} 384s Keys for categories{} 384s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 384s COM_VAL1.4.05 is a DDLm dictionary 384s Import mode All applied to following frames 384s [] 384s Loopable cats:[] 384s Expansion list:{} 384s Expansion cat/obj values: {} 384s Keys for categories{} 384s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 384s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 384s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 385s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 385s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 385s Doing full dictionary initialisation 385s Target id: _refln.f_complex 385s Found explicit loop category alias: r for refln 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_type_scat 385s Target id: _cell.vector_c 385s Target id: _display_colour.rgb 385s Found explicit loop category alias: c for display_colour 385s Target id: _cell.reciprocal_angle_alpha 385s Found explicit loop category alias: c for cell 385s Target id: _atom_sites_cartn_transform.mat_22 385s Target id: _atom_sites_cartn_transform.mat_21 385s Target id: _space_group_symop.id 385s Target id: _atom_sites_fract_transform.matrix 385s Found explicit loop category alias: a for atom_sites_fract_transform 385s Target id: _diffrn_reflns_transf_matrix.tij 385s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 385s Target id: _atom_site_aniso.matrix_u 385s Found explicit loop category alias: a for atom_site_aniso 385s Target id: _refine_diff.density_rms 385s Target id: _diffrn_orient_refln.hkl 385s Found explicit loop category alias: a for diffrn_orient_refln 385s Target id: _atom_sites_cartn_transform.mat_33 385s Target id: _atom_site_aniso.matrix_b 385s Found explicit loop category alias: a for atom_site_aniso 385s Target id: atom_type 385s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 385s typelist = list() 385s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_atom_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for __pi1 in __loop_range1: 385s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 385s if type not in typelist: 385s typelist = drel_runtime.aug_append(typelist,type) 385s 385s 385s 385s for type in copy(typelist): 385s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 385s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 385s 385s 385s 385s Target id: _atom_sites_fract_transform.vector 385s Found explicit loop category alias: t for atom_sites_fract_transform 385s Target id: _cell.reciprocal_length_a 385s Target id: _geom_hbond.distance_ha 385s Found explicit loop category alias: g for geom_hbond 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _atom_sites_cartn_transform.vector 385s Target id: _atom_type.radius_contact 385s Target id: _diffrn_standard_refln.hkl 385s Found explicit loop category alias: d for diffrn_standard_refln 385s Target id: _cell.convert_uiso_to_uij 385s Found explicit loop category alias: c for cell 385s Target id: _cell.atomic_mass 385s Target id: _exptl_crystal.f_000 385s Target id: _refln.f_meas 385s Target id: _refln.b_meas 385s Target id: _cell.metric_tensor 385s Found explicit loop category alias: c for cell 385s Target id: _atom_sites_cartn_transform.mat_11 385s Target id: _model_site.adp_matrix_beta 385s Found explicit loop category alias: m for model_site 385s Set sub_subject to atom_site 385s Set sub_subject to space_group_symop 385s Target id: _refine_diff.density_min 385s Target id: _refln.sin_theta_over_lambda 385s Found explicit loop category alias: r for refln 385s Target id: _refine_ls.r_factor_all 385s Target id: _cell.vector_a 385s Target id: _refine_ls.f_calc_precision 385s Target id: _geom_contact.distance 385s Found explicit loop category alias: c for geom_contact 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _space_group.multiplicity 385s Target id: _cell.reciprocal_vector_a 385s Found explicit loop category alias: c for cell 385s Target id: _refln.a_meas 385s Target id: _atom_site.site_symmetry_multiplicity 385s Found explicit loop category alias: a for atom_site 385s Target id: _cell.reciprocal_angle_beta 385s Found explicit loop category alias: c for cell 385s Target id: _geom_hbond.distance_dh 385s Found explicit loop category alias: g for geom_hbond 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _reflns.limit_min 385s Found explicit loop category alias: t for reflns 385s Target id: _space_group_symop.r 385s Target id: _reflns_shell.d_res_limits 385s Found explicit loop category alias: s for reflns_shell 385s Target id: _refln.b_calc 385s Target id: _geom_hbond.distance_da 385s Found explicit loop category alias: g for geom_hbond 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _atom_site.tensor_beta 385s Found explicit loop category alias: a for atom_site 385s Target id: _cell.orthogonal_matrix 385s Found explicit loop category alias: c for cell 385s Target id: _atom_sites_cartn_transform.matrix 385s Target id: _refln.phase_calc 385s Target id: geom_angle 385s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 385s dmin = ciffile['_geom.bond_distance_min'] 385s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_model_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for i in __loop_range1: 385s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 385s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_model_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range2 = range(len(ciffile[__pycitems[0]])) 385s for j in __loop_range2: 385s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 385s continue 385s 385s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 385s 385s d1 = numpy.linalg.norm( v1) 385s 385s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 385s continue 385s 385s 385s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 385s 385s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_model_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range3 = range(len(ciffile[__pycitems[0]])) 385s __loop_range3 = [a for a in __loop_range3 if a > j] 385s for k in __loop_range3: 385s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 385s continue 385s 385s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 385s 385s d2 = numpy.linalg.norm( v2) 385s 385s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 385s continue 385s 385s 385s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 385s 385s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 385s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 385s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 385s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 385s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 385s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 385s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 385s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 385s 385s 385s 385s 385s 385s 385s 385s 385s Target id: _cell.convert_uij_to_betaij 385s Found explicit loop category alias: c for cell 385s Target id: _model_site.cartn_xyz 385s Found explicit loop category alias: m for model_site 385s Target id: _atom_sites_cartn_transform.mat_23 385s Target id: _atom_site_aniso.type_symbol 385s Target id: _refln.f_calc 385s Target id: _refln.f_squared_meas 385s Target id: _refln.f_squared_meas_su 385s Target id: _atom_sites_cartn_transform.mat_32 385s Target id: geom_contact 385s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 385s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_model_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for __pi1 in __loop_range1: 385s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 385s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 385s 385s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_model_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range2 = range(len(ciffile[__pycitems[0]])) 385s for __pi2 in __loop_range2: 385s if ciffile["_model_site.symop"][__pi2]!='1_555': 385s continue 385s 385s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 385s 385s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 385s 385s label = ciffile["_model_site.label"][__pi2] 385s 385s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_space_group_symop.id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range3 = range(len(ciffile[__pycitems[0]])) 385s for ns in __loop_range3: 385s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 385s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 385s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 385s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 385s tran = list( StarList([i,j,k])) 385s bxyz = drel_runtime.drel_add(axyz,tran) 385s 385s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 385s 385s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 385s 385s if dradc: 385s continue 385s 385s 385s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 385s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 385s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 385s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 385s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 385s 385s 385s 385s 385s 385s 385s 385s 385s 385s 385s 385s 385s Target id: _atom_type.number_in_cell 385s Found explicit loop category alias: t for atom_type 385s Target id: _atom_type_scat.cromer_mann_coeffs 385s Found explicit loop category alias: t for atom_type_scat 385s Target id: _diffrn_orient_matrix.ubij 385s Found explicit loop category alias: o for diffrn_orient_matrix 385s Target id: _atom_sites_cartn_transform.mat_12 385s Target id: _geom_bond.distance 385s Found explicit loop category alias: b for geom_bond 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _cell.reciprocal_angle_gamma 385s Found explicit loop category alias: c for cell 385s Target id: geom_torsion 385s Syntax error at position 1410, line 139538 token =, value = 385s Surrounding text: .atom_site_label_1 = m1.label 385s .atom_site_label_2 *= m2.label 385s .atom_site_label_3 = m3.label 385s 385s Syntax error in method for geom_torsion; leaving as is 385s ("", 'SyntaxError()') 385s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 385s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 385s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 385s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 385s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 385s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 385s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 385s tok = call_errorfunc(self.errorfunc, errtoken, self) 385s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 385s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 385s r = errorfunc(token) 385s ^^^^^^^^^^^^^^^^ 385s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 385s raise SyntaxError 385s None 385s Target id: _space_group_symop.t 385s Target id: _diffrn_reflns.limit_max 385s Found explicit loop category alias: t for diffrn_reflns 385s Target id: _cell.reciprocal_vector_c 385s Found explicit loop category alias: c for cell 385s Target id: _atom_sites_cartn_transform.mat_13 385s Target id: _refine_diff.density_max 385s Target id: _cell_measurement_refln.hkl 385s Found explicit loop category alias: c for cell_measurement_refln 385s Target id: _cell.reciprocal_length_c 385s Target id: _refln.a_calc 385s Target id: _refln.f_meas_su 385s Target id: _atom_type_scat.dispersion 385s Found explicit loop category alias: s for atom_type_scat 385s Target id: _space_group_symop.seitz_matrix 385s Target id: _diffrn_refln.hkl 385s Found explicit loop category alias: a for diffrn_refln 385s Target id: _atom_type_scat.dispersion_imag 385s Found explicit loop category alias: q for atom_type_scat 385s Target id: _cell.vector_b 385s Target id: _cell.reciprocal_vector_b 385s Found explicit loop category alias: c for cell 385s Target id: _geom_hbond.angle_dha 385s Found explicit loop category alias: a for geom_hbond 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _refln.hkl 385s Found explicit loop category alias: r for refln 385s Target id: _space_group.crystal_system 385s Target id: _model_site.type_symbol 385s Target id: _model_site.fract_xyz 385s Found explicit loop category alias: m for model_site 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _refln.d_spacing 385s Target id: _geom_angle.value 385s Found explicit loop category alias: a for geom_angle 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_site 385s Target id: _diffrn_reflns.limit_min 385s Found explicit loop category alias: t for diffrn_reflns 385s Target id: _reflns.limit_max 385s Found explicit loop category alias: t for reflns 385s Target id: _atom_sites_cartn_transform.mat_31 385s Target id: _cell.reciprocal_metric_tensor 385s Found explicit loop category alias: c for cell 385s Target id: _space_group_symop.rt 385s Target id: _atom_type.key 385s Target id: _atom_site.type_symbol 385s Target id: _atom_site.fract_xyz 385s Found explicit loop category alias: a for atom_site 385s Target id: _exptl_crystal.density_diffrn 385s Target id: geom_bond 385s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 385s dmin = ciffile['_geom.bond_distance_min'] 385s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_model_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for i in __loop_range1: 385s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 385s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_model_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range2 = range(len(ciffile[__pycitems[0]])) 385s for j in __loop_range2: 385s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 385s continue 385s 385s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 385s 385s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 385s continue 385s 385s 385s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 385s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 385s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 385s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 385s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 385s 385s 385s 385s 385s 385s 385s Target id: _cell.volume 385s Found explicit loop category alias: c for cell 385s Target id: model_site 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_type 385s Found category used as item tag: subscribing 385s Set sub_subject to atom_type 385s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 385s atomlist = list() 385s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_atom_site.label'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for __pi1 in __loop_range1: 385s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 385s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 385s 385s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 385s 385s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 385s 385s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 385s 385s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 385s 385s 385s molelist = list() 385s dmin = ciffile['_geom.bond_distance_min'] 385s m = 0 385s n = 0 385s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 385s if m1!=0: 385s continue 385s 385s m = drel_runtime.aug_add(m,1) 385s 385s n = drel_runtime.aug_add(n,1) 385s 385s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 385s 385s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 385s 385s while True: 385s connect = "no" 385s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 385s if m2!=m: 385s continue 385s 385s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 385s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 385s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_space_group_symop.id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range2 = range(len(ciffile[__pycitems[0]])) 385s for ns in __loop_range2: 385s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 385s bxyz,tran = Closest( axyz,a2,ciffile) 385s 385s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 385s 385s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 385s 385s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 385s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 385s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 385s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 385s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 385s def SymLat (s,ciffile): 385s if s[0]==' ': 385s v = StarList([5,5,5]) 385s 385s else: 385s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 385s 385s SymLat = numpy.subtract(v,5) 385s 385s 385s return SymLat 385s 385s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 385s def Closest (v,w,ciffile): 385s d = numpy.subtract(v,w) 385s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 385s 385s Closest = list( [drel_runtime.drel_add(v,t),t]) 385s 385s 385s return Closest 385s 385s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 385s def SymKey (s,ciffile): 385s if s=='.': 385s n = 1 385s 385s else: 385s n = int( s[0]) 385s 385s SymKey = n 385s 385s 385s return SymKey 385s 385s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 385s def AtomType (s,ciffile): 385s m = len( s) 385s n = 1 385s 385s if m>1 and s[1] not in '0123456789': 385s n = 2 385s 385s 385s if m>2 and s[2] in '+-': 385s n = 3 385s 385s 385s if m>3 and s[3] in '+-': 385s n = 4 385s 385s 385s AtomType = s[0:n] 385s 385s 385s return AtomType 385s 385s Set sub_subject to space_group_symop 385s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 385s def SymEquiv (c,x,ciffile): 385s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 385s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 385s 385s 385s return SymEquiv 385s 385s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 385s def SeitzFromJones (j,ciffile): 385s joneschrs = "123456xyz/,+- " 385s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 385s 385s axis = 0 385s 385s sign = 1 385s 385s inum = 0 385s 385s for i in range(0,numpy.subtract(len( j),1)+1,1): 385s c = j[i] 385s if c not in joneschrs: 385s print( 'illegal char in symmetry xyz') 385s 385s 385s if c==' ': 385s continue 385s 385s 385s if c==',': 385s axis = drel_runtime.aug_add(axis,1) 385s inum = 0 385s 385s sign = 1 385s 385s 385s elif c=='+': 385s sign = drel_runtime.drel_dot(+1,1) 385s 385s elif c=='-': 385s sign = drel_runtime.drel_dot(-1,1) 385s 385s elif c=='x': 385s s[axis,0] = sign 385s 385s elif c=='y': 385s s[axis,1] = sign 385s 385s elif c=='z': 385s s[axis,2] = sign 385s 385s else: 385s if inum==0: 385s m = int( c) 385s 385s if inum==1 and c!='/': 385s print( 'illegal num in symmetry xyz') 385s 385s 385s if inum==2: 385s n = int( c) 385s if n==5: 385s print( 'illegal translation in symmetry xyz') 385s 385s 385s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 385s 385s sign = 1 385s 385s 385s 385s inum = drel_runtime.aug_add(inum,1) 385s 385s 385s 385s 385s 385s SeitzFromJones = s 385s 385s 385s return SeitzFromJones 385s 385s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 385s def Symop (n,t,ciffile): 385s d = drel_runtime.drel_add(t,5) 385s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 385s 385s 385s return Symop 385s 385s demo_dic0.1.1 is a DDLm dictionary 385s Import mode All applied to following frames 385s [] 385s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 385s Expansion list:{} 385s Expansion cat/obj values: {} 385s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 385s Doing full dictionary initialisation 385s Target id: _axis.offset_convention2 385s Target id: _axis.vector_convention2 385s Target id: _array_structure_list_axis.id 385s Target id: _diffrn_scan.number_of_scanned_axes 385s Found explicit loop category alias: ds for diffrn_scan 385s Target id: simple_data_axis 385s Set sub_subject to diffrn_scan 385s Set sub_subject to full_frame 385s Set sub_subject to diffrn_scan_simple 385s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 385s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_scan_array_data.scan_id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for __pi1 in __loop_range1: 385s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 385s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 385s 385s frame_key = StarList([scan_id,one_frame_id]) 385s 385s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 385s 385s maxprec = 0 385s 385s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_array_structure_list.array_id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range2 = range(len(ciffile[__pycitems[0]])) 385s for __pi2 in __loop_range2: 385s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 385s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 385s precedence = ciffile["_array_structure_list.precedence"][__pi2] 385s 385s maxprec = max( StarList([maxprec,precedence])) 385s 385s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range3 = range(len(ciffile[__pycitems[0]])) 385s for __pi3 in __loop_range3: 385s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 385s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 385s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 385s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 385s 385s 385s 385s 385s 385s 385s 385s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 385s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 385s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 385s 385s 385s 385s 385s Target id: _axis.vector[1] 385s Target id: simple_array_axis 385s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 385s seen_sets = list() 385s seen_axes = list() 385s coupled_sets = list() 385s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for __pi1 in __loop_range1: 385s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 385s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 385s 385s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 385s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 385s 385s else: 385s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 385s 385s 385s 385s coupled_axes = list() 385s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range2 = range(len(ciffile[__pycitems[0]])) 385s for __pi2 in __loop_range2: 385s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 385s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 385s 385s 385s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_axis.id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range2 = range(len(ciffile[__pycitems[0]])) 385s for __pi2 in __loop_range2: 385s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 385s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 385s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 385s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 385s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 385s 385s 385s 385s 385s Target id: _diffrn_detector.number_of_elements 385s Found explicit loop category alias: dd for diffrn_detector 385s Target id: _scan_array_data.array_data 385s Found explicit loop category alias: sad for scan_array_data 385s Set sub_subject to diffrn_scan 385s Set sub_subject to diffrn_scan_frame 385s Set sub_subject to full_frame 385s Set sub_subject to array_data 385s Target id: _axis.vector[2] 385s Target id: _full_frame.frame_id 385s Target id: _simple_array_axis.vector_convention2 385s Found explicit loop category alias: saa for simple_array_axis 385s Target id: _diffrn_scan.frame_id_start 385s Found explicit loop category alias: ds for diffrn_scan 385s Target id: _diffrn_detector_monolithic_element.key 385s Target id: _diffrn_scan_frame.key 385s Target id: _axis.vector 385s Target id: diffrn_scan_simple_frames 385s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 385s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_scan_array_data.scan_id'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for __pi1 in __loop_range1: 385s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 385s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 385s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 385s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 385s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 385s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 385s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 385s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 385s 385s 385s 385s 385s Target id: _axis.vector[3] 385s Target id: _diffrn_scan.number_of_detectors 385s Target id: scan_array_data 385s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 385s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 385s print('names in cat = %s' % repr(__pyallitems)) 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('names in cat -> %s' % repr(__pycitems)) 385s if len(__pycitems)==0: 385s __pydummy = ciffile['_'] 385s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 385s print('After category creation, names in cat ->' + repr(__pycitems)) 385s 385s __loop_range1 = range(len(ciffile[__pycitems[0]])) 385s for __pi1 in __loop_range1: 385s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 385s 385s 385s 386s Target id: _simple_array_axis.offset_convention2 386s Found explicit loop category alias: saa for simple_array_axis 386s Target id: _full_frame.scan_id 386s Target id: _diffrn_detector_element.key 386s Target id: _diffrn_scan_simple.axis_id 386s Found explicit loop category alias: dss for diffrn_scan_simple 386s Target id: array_data 386s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 386s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 386s print('names in cat = %s' % repr(__pyallitems)) 386s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 386s print('names in cat -> %s' % repr(__pycitems)) 386s if len(__pycitems)==0: 386s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 386s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 386s print('After category creation, names in cat ->' + repr(__pycitems)) 386s 386s __loop_range2 = range(len(ciffile[__pycitems[0]])) 386s for __pi2 in __loop_range2: 386s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 386s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 386s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 386s 386s 386s 386s 386s Target id: _axis.key 386s Target id: _diffrn_data_frame.detector_element_key 386s Target id: _diffrn_scan_axis.key 386s Target id: diffrn_scan_frame 386s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 386s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 386s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 386s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 386s 386s 386s 386s Target id: _array_structure_list.id 386s Target id: _full_frame.id 386s Target id: _diffrn_scan_simple_frames.id 386s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 386s Target id: _axis.offset 386s Target id: _diffrn_data_frame.key 386s Found explicit loop category alias: ddf for diffrn_data_frame 386s All recursive calls will set allow_defaults to False 386s Recursion watch: call stack: ['_diffrn_data_frame.key'] 386s Aliases for _diffrn_data_frame.key: [] 386s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 386s Using _full_frame.id to populate _diffrn_data_frame.key 386s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 386s Source dataname set: {'id', 'detector_element_key', 'array_id', 'detector_element_id', 'frame_id', 'binary_id', 'scan_id'} 386s Target dataname set: {'center_slow', 'id', 'detector_element_key', 'array_section_id', 'center_fast', 'detector_id', 'array_id', 'detector_element_id', 'key', 'binary_id', 'center_units', 'details', 'scan_id'} 386s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'binary_id', 'scan_id'} 386s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 386s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 386s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 386s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 386s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 386s Adding _diffrn_data_frame.key, found pre-existing names: [] 386s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 386s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 386s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 386s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 386s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 386s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 386s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 386s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 386s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 386s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 386s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 386s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 386s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 386s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 386s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 387s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']} 387s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 387s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 387s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 387s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 387s Fixing item order for ['_diffrn_data_frame.key'] 387s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 387s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 387s CIF_CORE3.0.06 is a DDLm dictionary 387s Import mode All applied to following frames 388s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 388s TEMPL_ATTR1.4.08 is a DDLm dictionary 388s Import mode All applied to following frames 388s [] 388s Loopable cats:[] 388s Expansion list:{} 388s Expansion cat/obj values: {} 388s Keys for categories{} 388s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 388s COM_VAL1.4.05 is a DDLm dictionary 388s Import mode All applied to following frames 388s [] 388s Loopable cats:[] 388s Expansion list:{} 388s Expansion cat/obj values: {} 388s Keys for categories{} 388s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 388s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 388s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 388s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 388s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 388s Doing full dictionary initialisation 388s Target id: _refln.f_complex 388s Found explicit loop category alias: r for refln 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_type_scat 388s Target id: _cell.vector_c 388s Target id: _display_colour.rgb 388s Found explicit loop category alias: c for display_colour 388s Target id: _cell.reciprocal_angle_alpha 388s Found explicit loop category alias: c for cell 388s Target id: _atom_sites_cartn_transform.mat_22 388s Target id: _atom_sites_cartn_transform.mat_21 388s Target id: _space_group_symop.id 388s Target id: _atom_sites_fract_transform.matrix 388s Found explicit loop category alias: a for atom_sites_fract_transform 388s Target id: _diffrn_reflns_transf_matrix.tij 388s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 388s Target id: _atom_site_aniso.matrix_u 388s Found explicit loop category alias: a for atom_site_aniso 388s Target id: _refine_diff.density_rms 388s Target id: _diffrn_orient_refln.hkl 388s Found explicit loop category alias: a for diffrn_orient_refln 388s Target id: _atom_sites_cartn_transform.mat_33 388s Target id: _atom_site_aniso.matrix_b 388s Found explicit loop category alias: a for atom_site_aniso 388s Target id: atom_type 388s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 388s typelist = list() 388s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_atom_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range1 = range(len(ciffile[__pycitems[0]])) 388s for __pi1 in __loop_range1: 388s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 388s if type not in typelist: 388s typelist = drel_runtime.aug_append(typelist,type) 388s 388s 388s 388s for type in copy(typelist): 388s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 388s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 388s 388s 388s 388s Target id: _atom_sites_fract_transform.vector 388s Found explicit loop category alias: t for atom_sites_fract_transform 388s Target id: _cell.reciprocal_length_a 388s Target id: _geom_hbond.distance_ha 388s Found explicit loop category alias: g for geom_hbond 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _atom_sites_cartn_transform.vector 388s Target id: _atom_type.radius_contact 388s Target id: _diffrn_standard_refln.hkl 388s Found explicit loop category alias: d for diffrn_standard_refln 388s Target id: _cell.convert_uiso_to_uij 388s Found explicit loop category alias: c for cell 388s Target id: _cell.atomic_mass 388s Target id: _exptl_crystal.f_000 388s Target id: _refln.f_meas 388s Target id: _refln.b_meas 388s Target id: _cell.metric_tensor 388s Found explicit loop category alias: c for cell 388s Target id: _atom_sites_cartn_transform.mat_11 388s Target id: _model_site.adp_matrix_beta 388s Found explicit loop category alias: m for model_site 388s Set sub_subject to atom_site 388s Set sub_subject to space_group_symop 388s Target id: _refine_diff.density_min 388s Target id: _refln.sin_theta_over_lambda 388s Found explicit loop category alias: r for refln 388s Target id: _refine_ls.r_factor_all 388s Target id: _cell.vector_a 388s Target id: _refine_ls.f_calc_precision 388s Target id: _geom_contact.distance 388s Found explicit loop category alias: c for geom_contact 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _space_group.multiplicity 388s Target id: _cell.reciprocal_vector_a 388s Found explicit loop category alias: c for cell 388s Target id: _refln.a_meas 388s Target id: _atom_site.site_symmetry_multiplicity 388s Found explicit loop category alias: a for atom_site 388s Target id: _cell.reciprocal_angle_beta 388s Found explicit loop category alias: c for cell 388s Target id: _geom_hbond.distance_dh 388s Found explicit loop category alias: g for geom_hbond 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _reflns.limit_min 388s Found explicit loop category alias: t for reflns 388s Target id: _space_group_symop.r 388s Target id: _reflns_shell.d_res_limits 388s Found explicit loop category alias: s for reflns_shell 388s Target id: _refln.b_calc 388s Target id: _geom_hbond.distance_da 388s Found explicit loop category alias: g for geom_hbond 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _atom_site.tensor_beta 388s Found explicit loop category alias: a for atom_site 388s Target id: _cell.orthogonal_matrix 388s Found explicit loop category alias: c for cell 388s Target id: _atom_sites_cartn_transform.matrix 388s Target id: _refln.phase_calc 388s Target id: geom_angle 388s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 388s dmin = ciffile['_geom.bond_distance_min'] 388s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_model_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range1 = range(len(ciffile[__pycitems[0]])) 388s for i in __loop_range1: 388s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 388s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_model_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range2 = range(len(ciffile[__pycitems[0]])) 388s for j in __loop_range2: 388s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 388s continue 388s 388s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 388s 388s d1 = numpy.linalg.norm( v1) 388s 388s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 388s continue 388s 388s 388s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 388s 388s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_model_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range3 = range(len(ciffile[__pycitems[0]])) 388s __loop_range3 = [a for a in __loop_range3 if a > j] 388s for k in __loop_range3: 388s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 388s continue 388s 388s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 388s 388s d2 = numpy.linalg.norm( v2) 388s 388s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 388s continue 388s 388s 388s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 388s 388s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 388s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 388s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 388s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 388s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 388s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 388s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 388s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 388s 388s 388s 388s 388s 388s 388s 388s 388s Target id: _cell.convert_uij_to_betaij 388s Found explicit loop category alias: c for cell 388s Target id: _model_site.cartn_xyz 388s Found explicit loop category alias: m for model_site 388s Target id: _atom_sites_cartn_transform.mat_23 388s Target id: _atom_site_aniso.type_symbol 388s Target id: _refln.f_calc 388s Target id: _refln.f_squared_meas 388s Target id: _refln.f_squared_meas_su 388s Target id: _atom_sites_cartn_transform.mat_32 388s Target id: geom_contact 388s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 388s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_model_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range1 = range(len(ciffile[__pycitems[0]])) 388s for __pi1 in __loop_range1: 388s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 388s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 388s 388s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_model_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range2 = range(len(ciffile[__pycitems[0]])) 388s for __pi2 in __loop_range2: 388s if ciffile["_model_site.symop"][__pi2]!='1_555': 388s continue 388s 388s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 388s 388s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 388s 388s label = ciffile["_model_site.label"][__pi2] 388s 388s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_space_group_symop.id'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range3 = range(len(ciffile[__pycitems[0]])) 388s for ns in __loop_range3: 388s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 388s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 388s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 388s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 388s tran = list( StarList([i,j,k])) 388s bxyz = drel_runtime.drel_add(axyz,tran) 388s 388s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 388s 388s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 388s 388s if dradc: 388s continue 388s 388s 388s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 388s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 388s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 388s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 388s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 388s 388s 388s 388s 388s 388s 388s 388s 388s 388s 388s 388s 388s Target id: _atom_type.number_in_cell 388s Found explicit loop category alias: t for atom_type 388s Target id: _atom_type_scat.cromer_mann_coeffs 388s Found explicit loop category alias: t for atom_type_scat 388s Target id: _diffrn_orient_matrix.ubij 388s Found explicit loop category alias: o for diffrn_orient_matrix 388s Target id: _atom_sites_cartn_transform.mat_12 388s Target id: _geom_bond.distance 388s Found explicit loop category alias: b for geom_bond 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _cell.reciprocal_angle_gamma 388s Found explicit loop category alias: c for cell 388s Target id: geom_torsion 388s Syntax error at position 1410, line 146259 token =, value = 388s Surrounding text: .atom_site_label_1 = m1.label 388s .atom_site_label_2 *= m2.label 388s .atom_site_label_3 = m3.label 388s 388s Syntax error in method for geom_torsion; leaving as is 388s ("", 'SyntaxError()') 388s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 388s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 388s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 388s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 388s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 388s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 388s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 388s tok = call_errorfunc(self.errorfunc, errtoken, self) 388s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 388s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 388s r = errorfunc(token) 388s ^^^^^^^^^^^^^^^^ 388s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 388s raise SyntaxError 388s None 388s Target id: _space_group_symop.t 388s Target id: _diffrn_reflns.limit_max 388s Found explicit loop category alias: t for diffrn_reflns 388s Target id: _cell.reciprocal_vector_c 388s Found explicit loop category alias: c for cell 388s Target id: _atom_sites_cartn_transform.mat_13 388s Target id: _refine_diff.density_max 388s Target id: _cell_measurement_refln.hkl 388s Found explicit loop category alias: c for cell_measurement_refln 388s Target id: _cell.reciprocal_length_c 388s Target id: _refln.a_calc 388s Target id: _refln.f_meas_su 388s Target id: _atom_type_scat.dispersion 388s Found explicit loop category alias: s for atom_type_scat 388s Target id: _space_group_symop.seitz_matrix 388s Target id: _diffrn_refln.hkl 388s Found explicit loop category alias: a for diffrn_refln 388s Target id: _atom_type_scat.dispersion_imag 388s Found explicit loop category alias: q for atom_type_scat 388s Target id: _cell.vector_b 388s Target id: _cell.reciprocal_vector_b 388s Found explicit loop category alias: c for cell 388s Target id: _geom_hbond.angle_dha 388s Found explicit loop category alias: a for geom_hbond 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _refln.hkl 388s Found explicit loop category alias: r for refln 388s Target id: _space_group.crystal_system 388s Target id: _model_site.type_symbol 388s Target id: _model_site.fract_xyz 388s Found explicit loop category alias: m for model_site 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _refln.d_spacing 388s Target id: _geom_angle.value 388s Found explicit loop category alias: a for geom_angle 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_site 388s Target id: _diffrn_reflns.limit_min 388s Found explicit loop category alias: t for diffrn_reflns 388s Target id: _reflns.limit_max 388s Found explicit loop category alias: t for reflns 388s Target id: _atom_sites_cartn_transform.mat_31 388s Target id: _cell.reciprocal_metric_tensor 388s Found explicit loop category alias: c for cell 388s Target id: _space_group_symop.rt 388s Target id: _atom_type.key 388s Target id: _atom_site.type_symbol 388s Target id: _atom_site.fract_xyz 388s Found explicit loop category alias: a for atom_site 388s Target id: _exptl_crystal.density_diffrn 388s Target id: geom_bond 388s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 388s dmin = ciffile['_geom.bond_distance_min'] 388s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_model_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range1 = range(len(ciffile[__pycitems[0]])) 388s for i in __loop_range1: 388s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 388s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_model_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range2 = range(len(ciffile[__pycitems[0]])) 388s for j in __loop_range2: 388s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 388s continue 388s 388s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 388s 388s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 388s continue 388s 388s 388s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 388s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 388s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 388s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 388s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 388s 388s 388s 388s 388s 388s 388s Target id: _cell.volume 388s Found explicit loop category alias: c for cell 388s Target id: model_site 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_type 388s Found category used as item tag: subscribing 388s Set sub_subject to atom_type 388s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 388s atomlist = list() 388s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_atom_site.label'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range1 = range(len(ciffile[__pycitems[0]])) 388s for __pi1 in __loop_range1: 388s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 388s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 388s 388s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 388s 388s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 388s 388s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 388s 388s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 388s 388s 388s molelist = list() 388s dmin = ciffile['_geom.bond_distance_min'] 388s m = 0 388s n = 0 388s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 388s if m1!=0: 388s continue 388s 388s m = drel_runtime.aug_add(m,1) 388s 388s n = drel_runtime.aug_add(n,1) 388s 388s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 388s 388s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 388s 388s while True: 388s connect = "no" 388s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 388s if m2!=m: 388s continue 388s 388s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 388s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 388s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 388s print('names in cat = %s' % repr(__pyallitems)) 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('names in cat -> %s' % repr(__pycitems)) 388s if len(__pycitems)==0: 388s __pydummy = ciffile['_space_group_symop.id'] 388s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 388s print('After category creation, names in cat ->' + repr(__pycitems)) 388s 388s __loop_range2 = range(len(ciffile[__pycitems[0]])) 388s for ns in __loop_range2: 388s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 388s bxyz,tran = Closest( axyz,a2,ciffile) 388s 388s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 388s 388s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 388s 388s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 389s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 389s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 389s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 389s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 389s def SymLat (s,ciffile): 389s if s[0]==' ': 389s v = StarList([5,5,5]) 389s 389s else: 389s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 389s 389s SymLat = numpy.subtract(v,5) 389s 389s 389s return SymLat 389s 389s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 389s def Closest (v,w,ciffile): 389s d = numpy.subtract(v,w) 389s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 389s 389s Closest = list( [drel_runtime.drel_add(v,t),t]) 389s 389s 389s return Closest 389s 389s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 389s def SymKey (s,ciffile): 389s if s=='.': 389s n = 1 389s 389s else: 389s n = int( s[0]) 389s 389s SymKey = n 389s 389s 389s return SymKey 389s 389s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 389s def AtomType (s,ciffile): 389s m = len( s) 389s n = 1 389s 389s if m>1 and s[1] not in '0123456789': 389s n = 2 389s 389s 389s if m>2 and s[2] in '+-': 389s n = 3 389s 389s 389s if m>3 and s[3] in '+-': 389s n = 4 389s 389s 389s AtomType = s[0:n] 389s 389s 389s return AtomType 389s 389s Set sub_subject to space_group_symop 389s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 389s def SymEquiv (c,x,ciffile): 389s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 389s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 389s 389s 389s return SymEquiv 389s 389s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 389s def SeitzFromJones (j,ciffile): 389s joneschrs = "123456xyz/,+- " 389s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 389s 389s axis = 0 389s 389s sign = 1 389s 389s inum = 0 389s 389s for i in range(0,numpy.subtract(len( j),1)+1,1): 389s c = j[i] 389s if c not in joneschrs: 389s print( 'illegal char in symmetry xyz') 389s 389s 389s if c==' ': 389s continue 389s 389s 389s if c==',': 389s axis = drel_runtime.aug_add(axis,1) 389s inum = 0 389s 389s sign = 1 389s 389s 389s elif c=='+': 389s sign = drel_runtime.drel_dot(+1,1) 389s 389s elif c=='-': 389s sign = drel_runtime.drel_dot(-1,1) 389s 389s elif c=='x': 389s s[axis,0] = sign 389s 389s elif c=='y': 389s s[axis,1] = sign 389s 389s elif c=='z': 389s s[axis,2] = sign 389s 389s else: 389s if inum==0: 389s m = int( c) 389s 389s if inum==1 and c!='/': 389s print( 'illegal num in symmetry xyz') 389s 389s 389s if inum==2: 389s n = int( c) 389s if n==5: 389s print( 'illegal translation in symmetry xyz') 389s 389s 389s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 389s 389s sign = 1 389s 389s 389s 389s inum = drel_runtime.aug_add(inum,1) 389s 389s 389s 389s 389s 389s SeitzFromJones = s 389s 389s 389s return SeitzFromJones 389s 389s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 389s def Symop (n,t,ciffile): 389s d = drel_runtime.drel_add(t,5) 389s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 389s 389s 389s return Symop 389s 389s demo_dic0.1.1 is a DDLm dictionary 389s Import mode All applied to following frames 389s [] 389s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 389s Expansion list:{} 389s Expansion cat/obj values: {} 389s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 389s Doing full dictionary initialisation 389s Target id: _axis.offset_convention2 389s Target id: _axis.vector_convention2 389s Target id: _array_structure_list_axis.id 389s Target id: _diffrn_scan.number_of_scanned_axes 389s Found explicit loop category alias: ds for diffrn_scan 389s Target id: simple_data_axis 389s Set sub_subject to diffrn_scan 389s Set sub_subject to full_frame 389s Set sub_subject to diffrn_scan_simple 389s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 389s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_scan_array_data.scan_id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range1 = range(len(ciffile[__pycitems[0]])) 389s for __pi1 in __loop_range1: 389s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 389s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 389s 389s frame_key = StarList([scan_id,one_frame_id]) 389s 389s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 389s 389s maxprec = 0 389s 389s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_array_structure_list.array_id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range2 = range(len(ciffile[__pycitems[0]])) 389s for __pi2 in __loop_range2: 389s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 389s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 389s precedence = ciffile["_array_structure_list.precedence"][__pi2] 389s 389s maxprec = max( StarList([maxprec,precedence])) 389s 389s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range3 = range(len(ciffile[__pycitems[0]])) 389s for __pi3 in __loop_range3: 389s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 389s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 389s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 389s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 389s 389s 389s 389s 389s 389s 389s 389s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 389s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 389s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 389s 389s 389s 389s 389s Target id: _axis.vector[1] 389s Target id: simple_array_axis 389s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 389s seen_sets = list() 389s seen_axes = list() 389s coupled_sets = list() 389s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range1 = range(len(ciffile[__pycitems[0]])) 389s for __pi1 in __loop_range1: 389s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 389s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 389s 389s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 389s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 389s 389s else: 389s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 389s 389s 389s 389s coupled_axes = list() 389s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range2 = range(len(ciffile[__pycitems[0]])) 389s for __pi2 in __loop_range2: 389s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 389s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 389s 389s 389s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_axis.id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range2 = range(len(ciffile[__pycitems[0]])) 389s for __pi2 in __loop_range2: 389s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 389s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 389s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 389s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 389s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 389s 389s 389s 389s 389s Target id: _diffrn_detector.number_of_elements 389s Found explicit loop category alias: dd for diffrn_detector 389s Target id: _scan_array_data.array_data 389s Found explicit loop category alias: sad for scan_array_data 389s Set sub_subject to diffrn_scan 389s Set sub_subject to diffrn_scan_frame 389s Set sub_subject to full_frame 389s Set sub_subject to array_data 389s Target id: _axis.vector[2] 389s Target id: _full_frame.frame_id 389s Target id: _simple_array_axis.vector_convention2 389s Found explicit loop category alias: saa for simple_array_axis 389s Target id: _diffrn_scan.frame_id_start 389s Found explicit loop category alias: ds for diffrn_scan 389s Target id: _diffrn_detector_monolithic_element.key 389s Target id: _diffrn_scan_frame.key 389s Target id: _axis.vector 389s Target id: diffrn_scan_simple_frames 389s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 389s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_scan_array_data.scan_id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range1 = range(len(ciffile[__pycitems[0]])) 389s for __pi1 in __loop_range1: 389s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 389s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 389s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 389s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 389s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 389s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 389s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 389s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 389s 389s 389s 389s 389s Target id: _axis.vector[3] 389s Target id: _diffrn_scan.number_of_detectors 389s Target id: scan_array_data 389s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 389s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range1 = range(len(ciffile[__pycitems[0]])) 389s for __pi1 in __loop_range1: 389s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 389s 389s 389s 389s Target id: _simple_array_axis.offset_convention2 389s Found explicit loop category alias: saa for simple_array_axis 389s Target id: _full_frame.scan_id 389s Target id: _diffrn_detector_element.key 389s Target id: _diffrn_scan_simple.axis_id 389s Found explicit loop category alias: dss for diffrn_scan_simple 389s Target id: array_data 389s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 389s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 389s print('names in cat = %s' % repr(__pyallitems)) 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('names in cat -> %s' % repr(__pycitems)) 389s if len(__pycitems)==0: 389s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 389s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 389s print('After category creation, names in cat ->' + repr(__pycitems)) 389s 389s __loop_range2 = range(len(ciffile[__pycitems[0]])) 389s for __pi2 in __loop_range2: 389s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 389s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 389s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 389s 389s 389s 389s 389s Target id: _axis.key 389s Target id: _diffrn_data_frame.detector_element_key 389s Target id: _diffrn_scan_axis.key 389s Target id: diffrn_scan_frame 389s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 389s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 389s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 389s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 389s 389s 389s 389s Target id: _array_structure_list.id 389s Target id: _full_frame.id 389s Target id: _diffrn_scan_simple_frames.id 389s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 389s Target id: _axis.offset 389s Target id: _diffrn_data_frame.key 389s Found explicit loop category alias: ddf for diffrn_data_frame 389s All recursive calls will set allow_defaults to False 389s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 389s Aliases for _diffrn_data_frame.binary_id: [] 389s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 389s Using _full_frame.id to populate _diffrn_data_frame.key 389s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 389s Source dataname set: {'id', 'detector_element_key', 'array_id', 'detector_element_id', 'frame_id', 'binary_id', 'scan_id'} 389s Target dataname set: {'center_slow', 'id', 'detector_element_key', 'array_section_id', 'center_fast', 'detector_id', 'array_id', 'detector_element_id', 'key', 'binary_id', 'center_units', 'details', 'scan_id'} 389s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'binary_id', 'scan_id'} 389s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 389s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 389s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 389s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 389s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 389s Adding _diffrn_data_frame.key, found pre-existing names: [] 389s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 389s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 389s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 389s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 389s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 389s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 389s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 389s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 389s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 389s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 389s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 389s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 389s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 389s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 389s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 391s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']} 391s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 391s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 391s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 391s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 391s Fixing item order for ['_diffrn_data_frame.key'] 391s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 391s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 391s CIF_CORE3.0.06 is a DDLm dictionary 391s Import mode All applied to following frames 392s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 392s TEMPL_ATTR1.4.08 is a DDLm dictionary 392s Import mode All applied to following frames 392s [] 392s Loopable cats:[] 392s Expansion list:{} 392s Expansion cat/obj values: {} 392s Keys for categories{} 392s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 392s COM_VAL1.4.05 is a DDLm dictionary 392s Import mode All applied to following frames 392s [] 392s Loopable cats:[] 392s Expansion list:{} 392s Expansion cat/obj values: {} 392s Keys for categories{} 392s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 392s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 392s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 392s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 392s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 392s Doing full dictionary initialisation 392s Target id: _refln.f_complex 392s Found explicit loop category alias: r for refln 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_type_scat 392s Target id: _cell.vector_c 392s Target id: _display_colour.rgb 392s Found explicit loop category alias: c for display_colour 392s Target id: _cell.reciprocal_angle_alpha 392s Found explicit loop category alias: c for cell 392s Target id: _atom_sites_cartn_transform.mat_22 392s Target id: _atom_sites_cartn_transform.mat_21 392s Target id: _space_group_symop.id 392s Target id: _atom_sites_fract_transform.matrix 392s Found explicit loop category alias: a for atom_sites_fract_transform 392s Target id: _diffrn_reflns_transf_matrix.tij 392s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 392s Target id: _atom_site_aniso.matrix_u 392s Found explicit loop category alias: a for atom_site_aniso 392s Target id: _refine_diff.density_rms 392s Target id: _diffrn_orient_refln.hkl 392s Found explicit loop category alias: a for diffrn_orient_refln 392s Target id: _atom_sites_cartn_transform.mat_33 392s Target id: _atom_site_aniso.matrix_b 392s Found explicit loop category alias: a for atom_site_aniso 392s Target id: atom_type 392s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 392s typelist = list() 392s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_atom_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range1 = range(len(ciffile[__pycitems[0]])) 392s for __pi1 in __loop_range1: 392s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 392s if type not in typelist: 392s typelist = drel_runtime.aug_append(typelist,type) 392s 392s 392s 392s for type in copy(typelist): 392s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 392s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 392s 392s 392s 392s Target id: _atom_sites_fract_transform.vector 392s Found explicit loop category alias: t for atom_sites_fract_transform 392s Target id: _cell.reciprocal_length_a 392s Target id: _geom_hbond.distance_ha 392s Found explicit loop category alias: g for geom_hbond 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _atom_sites_cartn_transform.vector 392s Target id: _atom_type.radius_contact 392s Target id: _diffrn_standard_refln.hkl 392s Found explicit loop category alias: d for diffrn_standard_refln 392s Target id: _cell.convert_uiso_to_uij 392s Found explicit loop category alias: c for cell 392s Target id: _cell.atomic_mass 392s Target id: _exptl_crystal.f_000 392s Target id: _refln.f_meas 392s Target id: _refln.b_meas 392s Target id: _cell.metric_tensor 392s Found explicit loop category alias: c for cell 392s Target id: _atom_sites_cartn_transform.mat_11 392s Target id: _model_site.adp_matrix_beta 392s Found explicit loop category alias: m for model_site 392s Set sub_subject to atom_site 392s Set sub_subject to space_group_symop 392s Target id: _refine_diff.density_min 392s Target id: _refln.sin_theta_over_lambda 392s Found explicit loop category alias: r for refln 392s Target id: _refine_ls.r_factor_all 392s Target id: _cell.vector_a 392s Target id: _refine_ls.f_calc_precision 392s Target id: _geom_contact.distance 392s Found explicit loop category alias: c for geom_contact 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _space_group.multiplicity 392s Target id: _cell.reciprocal_vector_a 392s Found explicit loop category alias: c for cell 392s Target id: _refln.a_meas 392s Target id: _atom_site.site_symmetry_multiplicity 392s Found explicit loop category alias: a for atom_site 392s Target id: _cell.reciprocal_angle_beta 392s Found explicit loop category alias: c for cell 392s Target id: _geom_hbond.distance_dh 392s Found explicit loop category alias: g for geom_hbond 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _reflns.limit_min 392s Found explicit loop category alias: t for reflns 392s Target id: _space_group_symop.r 392s Target id: _reflns_shell.d_res_limits 392s Found explicit loop category alias: s for reflns_shell 392s Target id: _refln.b_calc 392s Target id: _geom_hbond.distance_da 392s Found explicit loop category alias: g for geom_hbond 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _atom_site.tensor_beta 392s Found explicit loop category alias: a for atom_site 392s Target id: _cell.orthogonal_matrix 392s Found explicit loop category alias: c for cell 392s Target id: _atom_sites_cartn_transform.matrix 392s Target id: _refln.phase_calc 392s Target id: geom_angle 392s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 392s dmin = ciffile['_geom.bond_distance_min'] 392s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_model_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range1 = range(len(ciffile[__pycitems[0]])) 392s for i in __loop_range1: 392s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 392s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_model_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range2 = range(len(ciffile[__pycitems[0]])) 392s for j in __loop_range2: 392s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 392s continue 392s 392s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 392s 392s d1 = numpy.linalg.norm( v1) 392s 392s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 392s continue 392s 392s 392s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 392s 392s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_model_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range3 = range(len(ciffile[__pycitems[0]])) 392s __loop_range3 = [a for a in __loop_range3 if a > j] 392s for k in __loop_range3: 392s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 392s continue 392s 392s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 392s 392s d2 = numpy.linalg.norm( v2) 392s 392s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 392s continue 392s 392s 392s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 392s 392s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 392s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 392s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 392s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 392s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 392s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 392s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 392s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 392s 392s 392s 392s 392s 392s 392s 392s 392s Target id: _cell.convert_uij_to_betaij 392s Found explicit loop category alias: c for cell 392s Target id: _model_site.cartn_xyz 392s Found explicit loop category alias: m for model_site 392s Target id: _atom_sites_cartn_transform.mat_23 392s Target id: _atom_site_aniso.type_symbol 392s Target id: _refln.f_calc 392s Target id: _refln.f_squared_meas 392s Target id: _refln.f_squared_meas_su 392s Target id: _atom_sites_cartn_transform.mat_32 392s Target id: geom_contact 392s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 392s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_model_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range1 = range(len(ciffile[__pycitems[0]])) 392s for __pi1 in __loop_range1: 392s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 392s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 392s 392s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_model_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range2 = range(len(ciffile[__pycitems[0]])) 392s for __pi2 in __loop_range2: 392s if ciffile["_model_site.symop"][__pi2]!='1_555': 392s continue 392s 392s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 392s 392s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 392s 392s label = ciffile["_model_site.label"][__pi2] 392s 392s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_space_group_symop.id'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range3 = range(len(ciffile[__pycitems[0]])) 392s for ns in __loop_range3: 392s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 392s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 392s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 392s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 392s tran = list( StarList([i,j,k])) 392s bxyz = drel_runtime.drel_add(axyz,tran) 392s 392s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 392s 392s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 392s 392s if dradc: 392s continue 392s 392s 392s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 392s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 392s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 392s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 392s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 392s 392s 392s 392s 392s 392s 392s 392s 392s 392s 392s 392s 392s Target id: _atom_type.number_in_cell 392s Found explicit loop category alias: t for atom_type 392s Target id: _atom_type_scat.cromer_mann_coeffs 392s Found explicit loop category alias: t for atom_type_scat 392s Target id: _diffrn_orient_matrix.ubij 392s Found explicit loop category alias: o for diffrn_orient_matrix 392s Target id: _atom_sites_cartn_transform.mat_12 392s Target id: _geom_bond.distance 392s Found explicit loop category alias: b for geom_bond 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _cell.reciprocal_angle_gamma 392s Found explicit loop category alias: c for cell 392s Target id: geom_torsion 392s Syntax error at position 1410, line 152980 token =, value = 392s Surrounding text: .atom_site_label_1 = m1.label 392s .atom_site_label_2 *= m2.label 392s .atom_site_label_3 = m3.label 392s 392s Syntax error in method for geom_torsion; leaving as is 392s ("", 'SyntaxError()') 392s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 392s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 392s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 392s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 392s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 392s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 392s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 392s tok = call_errorfunc(self.errorfunc, errtoken, self) 392s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 392s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 392s r = errorfunc(token) 392s ^^^^^^^^^^^^^^^^ 392s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 392s raise SyntaxError 392s None 392s Target id: _space_group_symop.t 392s Target id: _diffrn_reflns.limit_max 392s Found explicit loop category alias: t for diffrn_reflns 392s Target id: _cell.reciprocal_vector_c 392s Found explicit loop category alias: c for cell 392s Target id: _atom_sites_cartn_transform.mat_13 392s Target id: _refine_diff.density_max 392s Target id: _cell_measurement_refln.hkl 392s Found explicit loop category alias: c for cell_measurement_refln 392s Target id: _cell.reciprocal_length_c 392s Target id: _refln.a_calc 392s Target id: _refln.f_meas_su 392s Target id: _atom_type_scat.dispersion 392s Found explicit loop category alias: s for atom_type_scat 392s Target id: _space_group_symop.seitz_matrix 392s Target id: _diffrn_refln.hkl 392s Found explicit loop category alias: a for diffrn_refln 392s Target id: _atom_type_scat.dispersion_imag 392s Found explicit loop category alias: q for atom_type_scat 392s Target id: _cell.vector_b 392s Target id: _cell.reciprocal_vector_b 392s Found explicit loop category alias: c for cell 392s Target id: _geom_hbond.angle_dha 392s Found explicit loop category alias: a for geom_hbond 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _refln.hkl 392s Found explicit loop category alias: r for refln 392s Target id: _space_group.crystal_system 392s Target id: _model_site.type_symbol 392s Target id: _model_site.fract_xyz 392s Found explicit loop category alias: m for model_site 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _refln.d_spacing 392s Target id: _geom_angle.value 392s Found explicit loop category alias: a for geom_angle 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_site 392s Target id: _diffrn_reflns.limit_min 392s Found explicit loop category alias: t for diffrn_reflns 392s Target id: _reflns.limit_max 392s Found explicit loop category alias: t for reflns 392s Target id: _atom_sites_cartn_transform.mat_31 392s Target id: _cell.reciprocal_metric_tensor 392s Found explicit loop category alias: c for cell 392s Target id: _space_group_symop.rt 392s Target id: _atom_type.key 392s Target id: _atom_site.type_symbol 392s Target id: _atom_site.fract_xyz 392s Found explicit loop category alias: a for atom_site 392s Target id: _exptl_crystal.density_diffrn 392s Target id: geom_bond 392s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 392s dmin = ciffile['_geom.bond_distance_min'] 392s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_model_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range1 = range(len(ciffile[__pycitems[0]])) 392s for i in __loop_range1: 392s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 392s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_model_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range2 = range(len(ciffile[__pycitems[0]])) 392s for j in __loop_range2: 392s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 392s continue 392s 392s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 392s 392s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 392s continue 392s 392s 392s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 392s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 392s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 392s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 392s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 392s 392s 392s 392s 392s 392s 392s Target id: _cell.volume 392s Found explicit loop category alias: c for cell 392s Target id: model_site 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_type 392s Found category used as item tag: subscribing 392s Set sub_subject to atom_type 392s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 392s atomlist = list() 392s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_atom_site.label'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range1 = range(len(ciffile[__pycitems[0]])) 392s for __pi1 in __loop_range1: 392s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 392s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 392s 392s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 392s 392s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 392s 392s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 392s 392s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 392s 392s 392s molelist = list() 392s dmin = ciffile['_geom.bond_distance_min'] 392s m = 0 392s n = 0 392s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 392s if m1!=0: 392s continue 392s 392s m = drel_runtime.aug_add(m,1) 392s 392s n = drel_runtime.aug_add(n,1) 392s 392s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 392s 392s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 392s 392s while True: 392s connect = "no" 392s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 392s if m2!=m: 392s continue 392s 392s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 392s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 392s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 392s print('names in cat = %s' % repr(__pyallitems)) 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('names in cat -> %s' % repr(__pycitems)) 392s if len(__pycitems)==0: 392s __pydummy = ciffile['_space_group_symop.id'] 392s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 392s print('After category creation, names in cat ->' + repr(__pycitems)) 392s 392s __loop_range2 = range(len(ciffile[__pycitems[0]])) 392s for ns in __loop_range2: 392s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 392s bxyz,tran = Closest( axyz,a2,ciffile) 392s 392s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 392s 392s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 392s 392s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 392s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 392s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 392s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 392s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 392s def SymLat (s,ciffile): 392s if s[0]==' ': 392s v = StarList([5,5,5]) 392s 392s else: 392s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 392s 392s SymLat = numpy.subtract(v,5) 392s 392s 392s return SymLat 392s 392s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 392s def Closest (v,w,ciffile): 392s d = numpy.subtract(v,w) 392s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 392s 392s Closest = list( [drel_runtime.drel_add(v,t),t]) 392s 392s 392s return Closest 392s 392s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 392s def SymKey (s,ciffile): 392s if s=='.': 392s n = 1 392s 392s else: 392s n = int( s[0]) 392s 392s SymKey = n 392s 392s 392s return SymKey 392s 392s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 392s def AtomType (s,ciffile): 392s m = len( s) 392s n = 1 392s 392s if m>1 and s[1] not in '0123456789': 392s n = 2 392s 392s 392s if m>2 and s[2] in '+-': 392s n = 3 392s 392s 392s if m>3 and s[3] in '+-': 392s n = 4 392s 392s 392s AtomType = s[0:n] 392s 392s 392s return AtomType 392s 392s Set sub_subject to space_group_symop 392s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 392s def SymEquiv (c,x,ciffile): 392s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 392s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 392s 392s 392s return SymEquiv 392s 392s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 392s def SeitzFromJones (j,ciffile): 392s joneschrs = "123456xyz/,+- " 392s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 392s 392s axis = 0 392s 392s sign = 1 392s 392s inum = 0 392s 392s for i in range(0,numpy.subtract(len( j),1)+1,1): 392s c = j[i] 392s if c not in joneschrs: 392s print( 'illegal char in symmetry xyz') 392s 392s 392s if c==' ': 392s continue 392s 392s 392s if c==',': 392s axis = drel_runtime.aug_add(axis,1) 392s inum = 0 392s 392s sign = 1 392s 392s 392s elif c=='+': 392s sign = drel_runtime.drel_dot(+1,1) 392s 392s elif c=='-': 392s sign = drel_runtime.drel_dot(-1,1) 392s 392s elif c=='x': 392s s[axis,0] = sign 392s 392s elif c=='y': 392s s[axis,1] = sign 392s 392s elif c=='z': 392s s[axis,2] = sign 392s 392s else: 392s if inum==0: 392s m = int( c) 392s 392s if inum==1 and c!='/': 392s print( 'illegal num in symmetry xyz') 392s 392s 392s if inum==2: 392s n = int( c) 392s if n==5: 392s print( 'illegal translation in symmetry xyz') 392s 392s 392s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 392s 392s sign = 1 392s 392s 392s 392s inum = drel_runtime.aug_add(inum,1) 392s 392s 392s 392s 392s 392s SeitzFromJones = s 392s 392s 392s return SeitzFromJones 392s 392s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 392s def Symop (n,t,ciffile): 392s d = drel_runtime.drel_add(t,5) 392s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 392s 392s 392s return Symop 392s 392s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 392s _chemical_formula.weight: is_value False provide_value False value '132.07' 392s _cell.length_a: is_value False provide_value False value '11.520(12)' 392s _cell.length_b: is_value False provide_value False value '11.210(11)' 392s _cell.length_c: is_value False provide_value False value '4.920(5)' 392s _cell.angle_alpha: is_value False provide_value False value '90.00000' 392s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 392s _cell.angle_gamma: is_value False provide_value False value '90.00000' 392s _cell.volume: is_value False provide_value False value '635.3' 392s _cell.formula_units_z: is_value False provide_value False value '4' 392s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 392s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 392s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 392s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 392s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 392s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 394s ._atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 394s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 394s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 394s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 394s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 394s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 394s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 394s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 394s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 394s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 394s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 394s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 394s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 394s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 394s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 394s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 394s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 394s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 394s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 394s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 394s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 394s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 394s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 394s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 394s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 394s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 394s 394s _chemical_formula.sum 'C7 H6 O3' 394s _chemical_formula.weight 132.07 394s _symmetry.cell_setting monoclinic 394s _symmetry.space_group_name_H_M P_1_21/a_1 394s _symmetry_space_group_name_Hall -p_2yab 394s loop_ 394s _symmetry_equiv.pos_as_xyz 394s '+x,+y,+z' 394s '1/2-x,1/2+y,-z' 394s '-x,-y,-z' 394s '1/2+x,1/2-y,+z' 394s _cell.length_a 11.520(12) 394s _cell.length_b 11.210(11) 394s _cell.length_c 4.920(5) 394s _cell.angle_alpha 90.00000 394s _cell.angle_beta 90.8331(5) 394s _cell.angle_gamma 90.00000 394s _cell.volume 635.3 394s _cell.formula_units_Z 4 394s _exptl_crystal.density_diffrn 1.444 394s _exptl_crystal.density_meas 1.234 394s _diffrn_radiation.type 'Cu K\a' 394s loop_ 394s _diffrn_radiation_wavelength.id 394s _diffrn_radiation_wavelength.value 394s lambda1 1.5418 394s loop_ 394s _atom_type.symbol 394s _atom_type.oxidation_number 394s _atom_type.atomic_mass 394s _atom_type.number_in_cell 394s O 0 15.999 12 394s C 0 12.011 28 394s H 0 1.008 24 394s loop_ 394s _atom_type_scat.symbol 394s _atom_type_scat.dispersion_real 394s _atom_type_scat.dispersion_imag 394s _atom_type_scat.source 394s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 394s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 394s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 394s loop_ 394s _atom_site.label 394s _atom_site.fract_x 394s _atom_site.fract_y 394s _atom_site.fract_z 394s _atom_site.U_iso_or_equiv 394s _atom_site.adp_type 394s _atom_site.occupancy 394s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 394s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 394s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 394s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 394s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 394s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 394s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 394s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 394s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 394s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 394s loop_ 394s _atom_site_aniso.label 394s _atom_site_aniso.U_11 394s _atom_site_aniso.U_22 394s _atom_site_aniso.U_33 394s _atom_site_aniso.U_12 394s _atom_site_aniso.U_13 394s _atom_site_aniso.U_23 394s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 394s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 394s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 394s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 394s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 394s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 394s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 394s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 394s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 394s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 394s loop_ 394s _model_site.id 394s _model_site.adp_eigen_system 394s [o1 1_555] ? 394s [o2 1_555] ? 394s loop_ 394s _refln.index_h 394s _refln.index_k 394s _refln.index_l 394s _refln.F_meas 394s _refln.F_calc_xtal 394s 0 0 3 26.557 23.993 394s 0 1 1 33.109 32.058 394s 1 1 1 9.008 6.604 394s CIF_CORE3.0.06 is a DDLm dictionary 394s Import mode All applied to following frames 395s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 395s TEMPL_ATTR1.4.08 is a DDLm dictionary 395s Import mode All applied to following frames 395s [] 395s Loopable cats:[] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{} 395s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 395s COM_VAL1.4.05 is a DDLm dictionary 395s Import mode All applied to following frames 395s [] 395s Loopable cats:[] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{} 395s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 395s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 395s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 395s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 395s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 395s Doing full dictionary initialisation 395s Target id: _refln.f_complex 395s Found explicit loop category alias: r for refln 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_type_scat 395s Target id: _cell.vector_c 395s Target id: _display_colour.rgb 395s Found explicit loop category alias: c for display_colour 395s Target id: _cell.reciprocal_angle_alpha 395s Found explicit loop category alias: c for cell 395s Target id: _atom_sites_cartn_transform.mat_22 395s Target id: _atom_sites_cartn_transform.mat_21 395s Target id: _space_group_symop.id 395s Target id: _atom_sites_fract_transform.matrix 395s Found explicit loop category alias: a for atom_sites_fract_transform 395s Target id: _diffrn_reflns_transf_matrix.tij 395s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 395s Target id: _atom_site_aniso.matrix_u 395s Found explicit loop category alias: a for atom_site_aniso 395s Target id: _refine_diff.density_rms 395s Target id: _diffrn_orient_refln.hkl 395s Found explicit loop category alias: a for diffrn_orient_refln 395s Target id: _atom_sites_cartn_transform.mat_33 395s Target id: _atom_site_aniso.matrix_b 395s Found explicit loop category alias: a for atom_site_aniso 395s Target id: atom_type 395s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 395s typelist = list() 395s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_atom_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range1 = range(len(ciffile[__pycitems[0]])) 395s for __pi1 in __loop_range1: 395s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 395s if type not in typelist: 395s typelist = drel_runtime.aug_append(typelist,type) 395s 395s 395s 395s for type in copy(typelist): 395s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 395s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 395s 395s 395s 395s Target id: _atom_sites_fract_transform.vector 395s Found explicit loop category alias: t for atom_sites_fract_transform 395s Target id: _cell.reciprocal_length_a 395s Target id: _geom_hbond.distance_ha 395s Found explicit loop category alias: g for geom_hbond 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _atom_sites_cartn_transform.vector 395s Target id: _atom_type.radius_contact 395s Target id: _diffrn_standard_refln.hkl 395s Found explicit loop category alias: d for diffrn_standard_refln 395s Target id: _cell.convert_uiso_to_uij 395s Found explicit loop category alias: c for cell 395s Target id: _cell.atomic_mass 395s Target id: _exptl_crystal.f_000 395s Target id: _refln.f_meas 395s Target id: _refln.b_meas 395s Target id: _cell.metric_tensor 395s Found explicit loop category alias: c for cell 395s Target id: _atom_sites_cartn_transform.mat_11 395s Target id: _model_site.adp_matrix_beta 395s Found explicit loop category alias: m for model_site 395s Set sub_subject to atom_site 395s Set sub_subject to space_group_symop 395s Target id: _refine_diff.density_min 395s Target id: _refln.sin_theta_over_lambda 395s Found explicit loop category alias: r for refln 395s Target id: _refine_ls.r_factor_all 395s Target id: _cell.vector_a 395s Target id: _refine_ls.f_calc_precision 395s Target id: _geom_contact.distance 395s Found explicit loop category alias: c for geom_contact 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _space_group.multiplicity 395s Target id: _cell.reciprocal_vector_a 395s Found explicit loop category alias: c for cell 395s Target id: _refln.a_meas 395s Target id: _atom_site.site_symmetry_multiplicity 395s Found explicit loop category alias: a for atom_site 395s Target id: _cell.reciprocal_angle_beta 395s Found explicit loop category alias: c for cell 395s Target id: _geom_hbond.distance_dh 395s Found explicit loop category alias: g for geom_hbond 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _reflns.limit_min 395s Found explicit loop category alias: t for reflns 395s Target id: _space_group_symop.r 395s Target id: _reflns_shell.d_res_limits 395s Found explicit loop category alias: s for reflns_shell 395s Target id: _refln.b_calc 395s Target id: _geom_hbond.distance_da 395s Found explicit loop category alias: g for geom_hbond 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _atom_site.tensor_beta 395s Found explicit loop category alias: a for atom_site 395s Target id: _cell.orthogonal_matrix 395s Found explicit loop category alias: c for cell 395s Target id: _atom_sites_cartn_transform.matrix 395s Target id: _refln.phase_calc 395s Target id: geom_angle 395s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 395s dmin = ciffile['_geom.bond_distance_min'] 395s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_model_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range1 = range(len(ciffile[__pycitems[0]])) 395s for i in __loop_range1: 395s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 395s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_model_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range2 = range(len(ciffile[__pycitems[0]])) 395s for j in __loop_range2: 395s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 395s continue 395s 395s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 395s 395s d1 = numpy.linalg.norm( v1) 395s 395s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 395s continue 395s 395s 395s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 395s 395s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_model_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range3 = range(len(ciffile[__pycitems[0]])) 395s __loop_range3 = [a for a in __loop_range3 if a > j] 395s for k in __loop_range3: 395s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 395s continue 395s 395s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 395s 395s d2 = numpy.linalg.norm( v2) 395s 395s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 395s continue 395s 395s 395s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 395s 395s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 395s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 395s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 395s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 395s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 395s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 395s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 395s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 395s 395s 395s 395s 395s 395s 395s 395s 395s Target id: _cell.convert_uij_to_betaij 395s Found explicit loop category alias: c for cell 395s Target id: _model_site.cartn_xyz 395s Found explicit loop category alias: m for model_site 395s Target id: _atom_sites_cartn_transform.mat_23 395s Target id: _atom_site_aniso.type_symbol 395s Target id: _refln.f_calc 395s Target id: _refln.f_squared_meas 395s Target id: _refln.f_squared_meas_su 395s Target id: _atom_sites_cartn_transform.mat_32 395s Target id: geom_contact 395s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 395s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_model_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range1 = range(len(ciffile[__pycitems[0]])) 395s for __pi1 in __loop_range1: 395s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 395s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 395s 395s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_model_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range2 = range(len(ciffile[__pycitems[0]])) 395s for __pi2 in __loop_range2: 395s if ciffile["_model_site.symop"][__pi2]!='1_555': 395s continue 395s 395s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 395s 395s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 395s 395s label = ciffile["_model_site.label"][__pi2] 395s 395s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_space_group_symop.id'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range3 = range(len(ciffile[__pycitems[0]])) 395s for ns in __loop_range3: 395s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 395s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 395s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 395s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 395s tran = list( StarList([i,j,k])) 395s bxyz = drel_runtime.drel_add(axyz,tran) 395s 395s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 395s 395s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 395s 395s if dradc: 395s continue 395s 395s 395s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 395s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 395s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 395s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 395s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 395s 395s 395s 395s 395s 395s 395s 395s 395s 395s 395s 395s 395s Target id: _atom_type.number_in_cell 395s Found explicit loop category alias: t for atom_type 395s Target id: _atom_type_scat.cromer_mann_coeffs 395s Found explicit loop category alias: t for atom_type_scat 395s Target id: _diffrn_orient_matrix.ubij 395s Found explicit loop category alias: o for diffrn_orient_matrix 395s Target id: _atom_sites_cartn_transform.mat_12 395s Target id: _geom_bond.distance 395s Found explicit loop category alias: b for geom_bond 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _cell.reciprocal_angle_gamma 395s Found explicit loop category alias: c for cell 395s Target id: geom_torsion 395s Syntax error at position 1410, line 159034 token =, value = 395s Surrounding text: .atom_site_label_1 = m1.label 395s .atom_site_label_2 *= m2.label 395s .atom_site_label_3 = m3.label 395s 395s Syntax error in method for geom_torsion; leaving as is 395s ("", 'SyntaxError()') 395s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 395s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 395s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 395s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 395s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 395s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 395s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 395s tok = call_errorfunc(self.errorfunc, errtoken, self) 395s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 395s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 395s r = errorfunc(token) 395s ^^^^^^^^^^^^^^^^ 395s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 395s raise SyntaxError 395s None 395s Target id: _space_group_symop.t 395s Target id: _diffrn_reflns.limit_max 395s Found explicit loop category alias: t for diffrn_reflns 395s Target id: _cell.reciprocal_vector_c 395s Found explicit loop category alias: c for cell 395s Target id: _atom_sites_cartn_transform.mat_13 395s Target id: _refine_diff.density_max 395s Target id: _cell_measurement_refln.hkl 395s Found explicit loop category alias: c for cell_measurement_refln 395s Target id: _cell.reciprocal_length_c 395s Target id: _refln.a_calc 395s Target id: _refln.f_meas_su 395s Target id: _atom_type_scat.dispersion 395s Found explicit loop category alias: s for atom_type_scat 395s Target id: _space_group_symop.seitz_matrix 395s Target id: _diffrn_refln.hkl 395s Found explicit loop category alias: a for diffrn_refln 395s Target id: _atom_type_scat.dispersion_imag 395s Found explicit loop category alias: q for atom_type_scat 395s Target id: _cell.vector_b 395s Target id: _cell.reciprocal_vector_b 395s Found explicit loop category alias: c for cell 395s Target id: _geom_hbond.angle_dha 395s Found explicit loop category alias: a for geom_hbond 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _refln.hkl 395s Found explicit loop category alias: r for refln 395s Target id: _space_group.crystal_system 395s Target id: _model_site.type_symbol 395s Target id: _model_site.fract_xyz 395s Found explicit loop category alias: m for model_site 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _refln.d_spacing 395s Target id: _geom_angle.value 395s Found explicit loop category alias: a for geom_angle 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_site 395s Target id: _diffrn_reflns.limit_min 395s Found explicit loop category alias: t for diffrn_reflns 395s Target id: _reflns.limit_max 395s Found explicit loop category alias: t for reflns 395s Target id: _atom_sites_cartn_transform.mat_31 395s Target id: _cell.reciprocal_metric_tensor 395s Found explicit loop category alias: c for cell 395s Target id: _space_group_symop.rt 395s Target id: _atom_type.key 395s Target id: _atom_site.type_symbol 395s Target id: _atom_site.fract_xyz 395s Found explicit loop category alias: a for atom_site 395s Target id: _exptl_crystal.density_diffrn 395s Target id: geom_bond 395s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 395s dmin = ciffile['_geom.bond_distance_min'] 395s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_model_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range1 = range(len(ciffile[__pycitems[0]])) 395s for i in __loop_range1: 395s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 395s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_model_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range2 = range(len(ciffile[__pycitems[0]])) 395s for j in __loop_range2: 395s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 395s continue 395s 395s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 395s 395s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 395s continue 395s 395s 395s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 395s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 395s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 395s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 395s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 395s 395s 395s 395s 395s 395s 395s Target id: _cell.volume 395s Found explicit loop category alias: c for cell 395s Target id: model_site 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_type 395s Found category used as item tag: subscribing 395s Set sub_subject to atom_type 395s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 395s atomlist = list() 395s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_atom_site.label'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range1 = range(len(ciffile[__pycitems[0]])) 395s for __pi1 in __loop_range1: 395s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 395s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 395s 395s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 395s 395s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 395s 395s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 395s 395s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 395s 395s 395s molelist = list() 395s dmin = ciffile['_geom.bond_distance_min'] 395s m = 0 395s n = 0 395s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 395s if m1!=0: 395s continue 395s 395s m = drel_runtime.aug_add(m,1) 395s 395s n = drel_runtime.aug_add(n,1) 395s 395s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 395s 395s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 395s 395s while True: 395s connect = "no" 395s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 395s if m2!=m: 395s continue 395s 395s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 395s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 395s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 395s print('names in cat = %s' % repr(__pyallitems)) 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('names in cat -> %s' % repr(__pycitems)) 395s if len(__pycitems)==0: 395s __pydummy = ciffile['_space_group_symop.id'] 395s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 395s print('After category creation, names in cat ->' + repr(__pycitems)) 395s 395s __loop_range2 = range(len(ciffile[__pycitems[0]])) 395s for ns in __loop_range2: 395s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 395s bxyz,tran = Closest( axyz,a2,ciffile) 395s 395s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 395s 395s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 395s 395s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 396s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 396s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 396s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 396s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 396s def SymLat (s,ciffile): 396s if s[0]==' ': 396s v = StarList([5,5,5]) 396s 396s else: 396s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 396s 396s SymLat = numpy.subtract(v,5) 396s 396s 396s return SymLat 396s 396s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 396s def Closest (v,w,ciffile): 396s d = numpy.subtract(v,w) 396s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 396s 396s Closest = list( [drel_runtime.drel_add(v,t),t]) 396s 396s 396s return Closest 396s 396s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 396s def SymKey (s,ciffile): 396s if s=='.': 396s n = 1 396s 396s else: 396s n = int( s[0]) 396s 396s SymKey = n 396s 396s 396s return SymKey 396s 396s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 396s def AtomType (s,ciffile): 396s m = len( s) 396s n = 1 396s 396s if m>1 and s[1] not in '0123456789': 396s n = 2 396s 396s 396s if m>2 and s[2] in '+-': 396s n = 3 396s 396s 396s if m>3 and s[3] in '+-': 396s n = 4 396s 396s 396s AtomType = s[0:n] 396s 396s 396s return AtomType 396s 396s Set sub_subject to space_group_symop 396s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 396s def SymEquiv (c,x,ciffile): 396s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 396s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 396s 396s 396s return SymEquiv 396s 396s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 396s def SeitzFromJones (j,ciffile): 396s joneschrs = "123456xyz/,+- " 396s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 396s 396s axis = 0 396s 396s sign = 1 396s 396s inum = 0 396s 396s for i in range(0,numpy.subtract(len( j),1)+1,1): 396s c = j[i] 396s if c not in joneschrs: 396s print( 'illegal char in symmetry xyz') 396s 396s 396s if c==' ': 396s continue 396s 396s 396s if c==',': 396s axis = drel_runtime.aug_add(axis,1) 396s inum = 0 396s 396s sign = 1 396s 396s 396s elif c=='+': 396s sign = drel_runtime.drel_dot(+1,1) 396s 396s elif c=='-': 396s sign = drel_runtime.drel_dot(-1,1) 396s 396s elif c=='x': 396s s[axis,0] = sign 396s 396s elif c=='y': 396s s[axis,1] = sign 396s 396s elif c=='z': 396s s[axis,2] = sign 396s 396s else: 396s if inum==0: 396s m = int( c) 396s 396s if inum==1 and c!='/': 396s print( 'illegal num in symmetry xyz') 396s 396s 396s if inum==2: 396s n = int( c) 396s if n==5: 396s print( 'illegal translation in symmetry xyz') 396s 396s 396s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 396s 396s sign = 1 396s 396s 396s 396s inum = drel_runtime.aug_add(inum,1) 396s 396s 396s 396s 396s 396s SeitzFromJones = s 396s 396s 396s return SeitzFromJones 396s 396s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 396s def Symop (n,t,ciffile): 396s d = drel_runtime.drel_add(t,5) 396s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 396s 396s 396s return Symop 396s 396s demo_dic0.1.1 is a DDLm dictionary 396s Import mode All applied to following frames 396s [] 396s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 396s Expansion list:{} 396s Expansion cat/obj values: {} 396s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 396s Doing full dictionary initialisation 396s Target id: _axis.offset_convention2 396s Target id: _axis.vector_convention2 396s Target id: _array_structure_list_axis.id 396s Target id: _diffrn_scan.number_of_scanned_axes 396s Found explicit loop category alias: ds for diffrn_scan 396s Target id: simple_data_axis 396s Set sub_subject to diffrn_scan 396s Set sub_subject to full_frame 396s Set sub_subject to diffrn_scan_simple 396s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 396s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_scan_array_data.scan_id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range1 = range(len(ciffile[__pycitems[0]])) 396s for __pi1 in __loop_range1: 396s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 396s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 396s 396s frame_key = StarList([scan_id,one_frame_id]) 396s 396s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 396s 396s maxprec = 0 396s 396s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_array_structure_list.array_id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range2 = range(len(ciffile[__pycitems[0]])) 396s for __pi2 in __loop_range2: 396s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 396s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 396s precedence = ciffile["_array_structure_list.precedence"][__pi2] 396s 396s maxprec = max( StarList([maxprec,precedence])) 396s 396s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range3 = range(len(ciffile[__pycitems[0]])) 396s for __pi3 in __loop_range3: 396s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 396s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 396s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 396s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 396s 396s 396s 396s 396s 396s 396s 396s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 396s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 396s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 396s 396s 396s 396s 396s Target id: _axis.vector[1] 396s Target id: simple_array_axis 396s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 396s seen_sets = list() 396s seen_axes = list() 396s coupled_sets = list() 396s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range1 = range(len(ciffile[__pycitems[0]])) 396s for __pi1 in __loop_range1: 396s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 396s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 396s 396s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 396s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 396s 396s else: 396s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 396s 396s 396s 396s coupled_axes = list() 396s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range2 = range(len(ciffile[__pycitems[0]])) 396s for __pi2 in __loop_range2: 396s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 396s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 396s 396s 396s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_axis.id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range2 = range(len(ciffile[__pycitems[0]])) 396s for __pi2 in __loop_range2: 396s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 396s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 396s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 396s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 396s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 396s 396s 396s 396s 396s Target id: _diffrn_detector.number_of_elements 396s Found explicit loop category alias: dd for diffrn_detector 396s Target id: _scan_array_data.array_data 396s Found explicit loop category alias: sad for scan_array_data 396s Set sub_subject to diffrn_scan 396s Set sub_subject to diffrn_scan_frame 396s Set sub_subject to full_frame 396s Set sub_subject to array_data 396s Target id: _axis.vector[2] 396s Target id: _full_frame.frame_id 396s Target id: _simple_array_axis.vector_convention2 396s Found explicit loop category alias: saa for simple_array_axis 396s Target id: _diffrn_scan.frame_id_start 396s Found explicit loop category alias: ds for diffrn_scan 396s Target id: _diffrn_detector_monolithic_element.key 396s Target id: _diffrn_scan_frame.key 396s Target id: _axis.vector 396s Target id: diffrn_scan_simple_frames 396s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 396s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_scan_array_data.scan_id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range1 = range(len(ciffile[__pycitems[0]])) 396s for __pi1 in __loop_range1: 396s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 396s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 396s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 396s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 396s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 396s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 396s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 396s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 396s 396s 396s 396s 396s Target id: _axis.vector[3] 396s Target id: _diffrn_scan.number_of_detectors 396s Target id: scan_array_data 396s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 396s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range1 = range(len(ciffile[__pycitems[0]])) 396s for __pi1 in __loop_range1: 396s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 396s 396s 396s 396s Target id: _simple_array_axis.offset_convention2 396s Found explicit loop category alias: saa for simple_array_axis 396s Target id: _full_frame.scan_id 396s Target id: _diffrn_detector_element.key 396s Target id: _diffrn_scan_simple.axis_id 396s Found explicit loop category alias: dss for diffrn_scan_simple 396s Target id: array_data 396s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 396s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 396s print('names in cat = %s' % repr(__pyallitems)) 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('names in cat -> %s' % repr(__pycitems)) 396s if len(__pycitems)==0: 396s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 396s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 396s print('After category creation, names in cat ->' + repr(__pycitems)) 396s 396s __loop_range2 = range(len(ciffile[__pycitems[0]])) 396s for __pi2 in __loop_range2: 396s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 396s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 396s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 396s 396s 396s 396s 396s Target id: _axis.key 396s Target id: _diffrn_data_frame.detector_element_key 396s Target id: _diffrn_scan_axis.key 396s Target id: diffrn_scan_frame 396s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 396s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 396s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 396s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 396s 396s 396s 396s Target id: _array_structure_list.id 396s Target id: _full_frame.id 396s Target id: _diffrn_scan_simple_frames.id 396s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 396s Target id: _axis.offset 396s Target id: _diffrn_data_frame.key 396s Found explicit loop category alias: ddf for diffrn_data_frame 396s All recursive calls will set allow_defaults to False 396s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 396s Aliases for _diffrn_detector_monolithic_element.key: [] 396s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 396s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 396s Aliases for _diffrn_detector_monolithic.id: [] 396s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 396s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 396s Aliases for _diffrn_detector.number_of_elements: [] 396s Executing function for _diffrn_detector.number_of_elements: 396s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 396s Function passed variables 'adscq210-sn457' 396s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast'} 396s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 396s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 396s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 396s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes'] 396s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 396s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 396s Turning [1] into string 396s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 396s Set _diffrn_detector.number_of_elements to derived value [1] 396s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s Source dataname set: {'id', 'description', 'number_of_axes', 'make', 'gain_setting', 'layer_thickness', 'diffrn_id', 'number_of_elements'} 396s Target dataname set: {'id'} 396s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 396s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 396s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 396s Fixing item order for ['_diffrn_detector_monolithic.id'] 396s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 396s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 396s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 396s Aliases for _diffrn_detector_element.key: [] 396s Executing function for _diffrn_detector_element.key: 396s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 396s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 396s Function passed variables 'element1' 'adscq210-sn457' 396s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 396s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 396s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 396s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 396s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 396s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s Source dataname set: {'id', 'reference_center_units', 'reference_center_slow', 'detector_id', 'key', 'reference_center_fast'} 396s Target dataname set: {'key', 'id', 'detector_id'} 396s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 396s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 396s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 396s Source dataname set: {'id'} 396s Target dataname set: {'key', 'id', 'detector_id'} 396s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 396s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 396s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 396s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 396s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 396s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 396s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 396s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 396s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 396s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 396s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 396s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 396s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 399s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 399s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 399s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 399s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 399s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 399s p,q = ['ADSCQ210-SN457'] 399s [['element1', 'adscq210-sn457']] 399s CIF_CORE3.0.06 is a DDLm dictionary 399s Import mode All applied to following frames 399s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 399s TEMPL_ATTR1.4.08 is a DDLm dictionary 399s Import mode All applied to following frames 399s [] 399s Loopable cats:[] 399s Expansion list:{} 399s Expansion cat/obj values: {} 399s Keys for categories{} 399s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 399s COM_VAL1.4.05 is a DDLm dictionary 399s Import mode All applied to following frames 399s [] 399s Loopable cats:[] 399s Expansion list:{} 399s Expansion cat/obj values: {} 399s Keys for categories{} 399s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 399s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 399s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 399s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 399s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 399s Doing full dictionary initialisation 399s Target id: _refln.f_complex 399s Found explicit loop category alias: r for refln 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_type_scat 399s Target id: _cell.vector_c 399s Target id: _display_colour.rgb 399s Found explicit loop category alias: c for display_colour 399s Target id: _cell.reciprocal_angle_alpha 399s Found explicit loop category alias: c for cell 399s Target id: _atom_sites_cartn_transform.mat_22 399s Target id: _atom_sites_cartn_transform.mat_21 399s Target id: _space_group_symop.id 399s Target id: _atom_sites_fract_transform.matrix 399s Found explicit loop category alias: a for atom_sites_fract_transform 399s Target id: _diffrn_reflns_transf_matrix.tij 399s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 399s Target id: _atom_site_aniso.matrix_u 399s Found explicit loop category alias: a for atom_site_aniso 399s Target id: _refine_diff.density_rms 399s Target id: _diffrn_orient_refln.hkl 399s Found explicit loop category alias: a for diffrn_orient_refln 399s Target id: _atom_sites_cartn_transform.mat_33 399s Target id: _atom_site_aniso.matrix_b 399s Found explicit loop category alias: a for atom_site_aniso 399s Target id: atom_type 399s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 399s typelist = list() 399s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_atom_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range1 = range(len(ciffile[__pycitems[0]])) 399s for __pi1 in __loop_range1: 399s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 399s if type not in typelist: 399s typelist = drel_runtime.aug_append(typelist,type) 399s 399s 399s 399s for type in copy(typelist): 399s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 399s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 399s 399s 399s 399s Target id: _atom_sites_fract_transform.vector 399s Found explicit loop category alias: t for atom_sites_fract_transform 399s Target id: _cell.reciprocal_length_a 399s Target id: _geom_hbond.distance_ha 399s Found explicit loop category alias: g for geom_hbond 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _atom_sites_cartn_transform.vector 399s Target id: _atom_type.radius_contact 399s Target id: _diffrn_standard_refln.hkl 399s Found explicit loop category alias: d for diffrn_standard_refln 399s Target id: _cell.convert_uiso_to_uij 399s Found explicit loop category alias: c for cell 399s Target id: _cell.atomic_mass 399s Target id: _exptl_crystal.f_000 399s Target id: _refln.f_meas 399s Target id: _refln.b_meas 399s Target id: _cell.metric_tensor 399s Found explicit loop category alias: c for cell 399s Target id: _atom_sites_cartn_transform.mat_11 399s Target id: _model_site.adp_matrix_beta 399s Found explicit loop category alias: m for model_site 399s Set sub_subject to atom_site 399s Set sub_subject to space_group_symop 399s Target id: _refine_diff.density_min 399s Target id: _refln.sin_theta_over_lambda 399s Found explicit loop category alias: r for refln 399s Target id: _refine_ls.r_factor_all 399s Target id: _cell.vector_a 399s Target id: _refine_ls.f_calc_precision 399s Target id: _geom_contact.distance 399s Found explicit loop category alias: c for geom_contact 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _space_group.multiplicity 399s Target id: _cell.reciprocal_vector_a 399s Found explicit loop category alias: c for cell 399s Target id: _refln.a_meas 399s Target id: _atom_site.site_symmetry_multiplicity 399s Found explicit loop category alias: a for atom_site 399s Target id: _cell.reciprocal_angle_beta 399s Found explicit loop category alias: c for cell 399s Target id: _geom_hbond.distance_dh 399s Found explicit loop category alias: g for geom_hbond 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _reflns.limit_min 399s Found explicit loop category alias: t for reflns 399s Target id: _space_group_symop.r 399s Target id: _reflns_shell.d_res_limits 399s Found explicit loop category alias: s for reflns_shell 399s Target id: _refln.b_calc 399s Target id: _geom_hbond.distance_da 399s Found explicit loop category alias: g for geom_hbond 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _atom_site.tensor_beta 399s Found explicit loop category alias: a for atom_site 399s Target id: _cell.orthogonal_matrix 399s Found explicit loop category alias: c for cell 399s Target id: _atom_sites_cartn_transform.matrix 399s Target id: _refln.phase_calc 399s Target id: geom_angle 399s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 399s dmin = ciffile['_geom.bond_distance_min'] 399s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_model_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range1 = range(len(ciffile[__pycitems[0]])) 399s for i in __loop_range1: 399s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 399s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_model_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range2 = range(len(ciffile[__pycitems[0]])) 399s for j in __loop_range2: 399s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 399s continue 399s 399s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 399s 399s d1 = numpy.linalg.norm( v1) 399s 399s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 399s continue 399s 399s 399s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 399s 399s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_model_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range3 = range(len(ciffile[__pycitems[0]])) 399s __loop_range3 = [a for a in __loop_range3 if a > j] 399s for k in __loop_range3: 399s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 399s continue 399s 399s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 399s 399s d2 = numpy.linalg.norm( v2) 399s 399s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 399s continue 399s 399s 399s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 399s 399s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 399s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 399s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 399s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 399s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 399s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 399s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 399s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 399s 399s 399s 399s 399s 399s 399s 399s 399s Target id: _cell.convert_uij_to_betaij 399s Found explicit loop category alias: c for cell 399s Target id: _model_site.cartn_xyz 399s Found explicit loop category alias: m for model_site 399s Target id: _atom_sites_cartn_transform.mat_23 399s Target id: _atom_site_aniso.type_symbol 399s Target id: _refln.f_calc 399s Target id: _refln.f_squared_meas 399s Target id: _refln.f_squared_meas_su 399s Target id: _atom_sites_cartn_transform.mat_32 399s Target id: geom_contact 399s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 399s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_model_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range1 = range(len(ciffile[__pycitems[0]])) 399s for __pi1 in __loop_range1: 399s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 399s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 399s 399s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_model_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range2 = range(len(ciffile[__pycitems[0]])) 399s for __pi2 in __loop_range2: 399s if ciffile["_model_site.symop"][__pi2]!='1_555': 399s continue 399s 399s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 399s 399s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 399s 399s label = ciffile["_model_site.label"][__pi2] 399s 399s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_space_group_symop.id'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range3 = range(len(ciffile[__pycitems[0]])) 399s for ns in __loop_range3: 399s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 399s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 399s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 399s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 399s tran = list( StarList([i,j,k])) 399s bxyz = drel_runtime.drel_add(axyz,tran) 399s 399s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 399s 399s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 399s 399s if dradc: 399s continue 399s 399s 399s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 399s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 399s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 399s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 399s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 399s 399s 399s 399s 399s 399s 399s 399s 399s 399s 399s 399s 399s Target id: _atom_type.number_in_cell 399s Found explicit loop category alias: t for atom_type 399s Target id: _atom_type_scat.cromer_mann_coeffs 399s Found explicit loop category alias: t for atom_type_scat 399s Target id: _diffrn_orient_matrix.ubij 399s Found explicit loop category alias: o for diffrn_orient_matrix 399s Target id: _atom_sites_cartn_transform.mat_12 399s Target id: _geom_bond.distance 399s Found explicit loop category alias: b for geom_bond 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _cell.reciprocal_angle_gamma 399s Found explicit loop category alias: c for cell 399s Target id: geom_torsion 399s Syntax error at position 1410, line 165755 token =, value = 399s Surrounding text: .atom_site_label_1 = m1.label 399s .atom_site_label_2 *= m2.label 399s .atom_site_label_3 = m3.label 399s 399s Syntax error in method for geom_torsion; leaving as is 399s ("", 'SyntaxError()') 399s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 399s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 399s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 399s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 399s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 399s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 399s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 399s tok = call_errorfunc(self.errorfunc, errtoken, self) 399s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 399s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 399s r = errorfunc(token) 399s ^^^^^^^^^^^^^^^^ 399s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 399s raise SyntaxError 399s None 399s Target id: _space_group_symop.t 399s Target id: _diffrn_reflns.limit_max 399s Found explicit loop category alias: t for diffrn_reflns 399s Target id: _cell.reciprocal_vector_c 399s Found explicit loop category alias: c for cell 399s Target id: _atom_sites_cartn_transform.mat_13 399s Target id: _refine_diff.density_max 399s Target id: _cell_measurement_refln.hkl 399s Found explicit loop category alias: c for cell_measurement_refln 399s Target id: _cell.reciprocal_length_c 399s Target id: _refln.a_calc 399s Target id: _refln.f_meas_su 399s Target id: _atom_type_scat.dispersion 399s Found explicit loop category alias: s for atom_type_scat 399s Target id: _space_group_symop.seitz_matrix 399s Target id: _diffrn_refln.hkl 399s Found explicit loop category alias: a for diffrn_refln 399s Target id: _atom_type_scat.dispersion_imag 399s Found explicit loop category alias: q for atom_type_scat 399s Target id: _cell.vector_b 399s Target id: _cell.reciprocal_vector_b 399s Found explicit loop category alias: c for cell 399s Target id: _geom_hbond.angle_dha 399s Found explicit loop category alias: a for geom_hbond 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _refln.hkl 399s Found explicit loop category alias: r for refln 399s Target id: _space_group.crystal_system 399s Target id: _model_site.type_symbol 399s Target id: _model_site.fract_xyz 399s Found explicit loop category alias: m for model_site 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _refln.d_spacing 399s Target id: _geom_angle.value 399s Found explicit loop category alias: a for geom_angle 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_site 399s Target id: _diffrn_reflns.limit_min 399s Found explicit loop category alias: t for diffrn_reflns 399s Target id: _reflns.limit_max 399s Found explicit loop category alias: t for reflns 399s Target id: _atom_sites_cartn_transform.mat_31 399s Target id: _cell.reciprocal_metric_tensor 399s Found explicit loop category alias: c for cell 399s Target id: _space_group_symop.rt 399s Target id: _atom_type.key 399s Target id: _atom_site.type_symbol 399s Target id: _atom_site.fract_xyz 399s Found explicit loop category alias: a for atom_site 399s Target id: _exptl_crystal.density_diffrn 399s Target id: geom_bond 399s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 399s dmin = ciffile['_geom.bond_distance_min'] 399s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_model_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range1 = range(len(ciffile[__pycitems[0]])) 399s for i in __loop_range1: 399s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 399s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_model_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range2 = range(len(ciffile[__pycitems[0]])) 399s for j in __loop_range2: 399s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 399s continue 399s 399s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 399s 399s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 399s continue 399s 399s 399s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 399s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 399s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 399s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 399s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 399s 399s 399s 399s 399s 399s 399s Target id: _cell.volume 399s Found explicit loop category alias: c for cell 399s Target id: model_site 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_type 399s Found category used as item tag: subscribing 399s Set sub_subject to atom_type 399s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 399s atomlist = list() 399s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_atom_site.label'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range1 = range(len(ciffile[__pycitems[0]])) 399s for __pi1 in __loop_range1: 399s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 399s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 399s 399s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 399s 399s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 399s 399s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 399s 399s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 399s 399s 399s molelist = list() 399s dmin = ciffile['_geom.bond_distance_min'] 399s m = 0 399s n = 0 399s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 399s if m1!=0: 399s continue 399s 399s m = drel_runtime.aug_add(m,1) 399s 399s n = drel_runtime.aug_add(n,1) 399s 399s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 399s 399s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 399s 399s while True: 399s connect = "no" 399s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 399s if m2!=m: 399s continue 399s 399s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 399s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 399s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 399s print('names in cat = %s' % repr(__pyallitems)) 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('names in cat -> %s' % repr(__pycitems)) 399s if len(__pycitems)==0: 399s __pydummy = ciffile['_space_group_symop.id'] 399s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 399s print('After category creation, names in cat ->' + repr(__pycitems)) 399s 399s __loop_range2 = range(len(ciffile[__pycitems[0]])) 399s for ns in __loop_range2: 399s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 399s bxyz,tran = Closest( axyz,a2,ciffile) 399s 399s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 399s 399s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 399s 399s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 401s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 401s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 401s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 401s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 401s def SymLat (s,ciffile): 401s if s[0]==' ': 401s v = StarList([5,5,5]) 401s 401s else: 401s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 401s 401s SymLat = numpy.subtract(v,5) 401s 401s 401s return SymLat 401s 401s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 401s def Closest (v,w,ciffile): 401s d = numpy.subtract(v,w) 401s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 401s 401s Closest = list( [drel_runtime.drel_add(v,t),t]) 401s 401s 401s return Closest 401s 401s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 401s def SymKey (s,ciffile): 401s if s=='.': 401s n = 1 401s 401s else: 401s n = int( s[0]) 401s 401s SymKey = n 401s 401s 401s return SymKey 401s 401s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 401s def AtomType (s,ciffile): 401s m = len( s) 401s n = 1 401s 401s if m>1 and s[1] not in '0123456789': 401s n = 2 401s 401s 401s if m>2 and s[2] in '+-': 401s n = 3 401s 401s 401s if m>3 and s[3] in '+-': 401s n = 4 401s 401s 401s AtomType = s[0:n] 401s 401s 401s return AtomType 401s 401s Set sub_subject to space_group_symop 401s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 401s def SymEquiv (c,x,ciffile): 401s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 401s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 401s 401s 401s return SymEquiv 401s 401s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 401s def SeitzFromJones (j,ciffile): 401s joneschrs = "123456xyz/,+- " 401s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 401s 401s axis = 0 401s 401s sign = 1 401s 401s inum = 0 401s 401s for i in range(0,numpy.subtract(len( j),1)+1,1): 401s c = j[i] 401s if c not in joneschrs: 401s print( 'illegal char in symmetry xyz') 401s 401s 401s if c==' ': 401s continue 401s 401s 401s if c==',': 401s axis = drel_runtime.aug_add(axis,1) 401s inum = 0 401s 401s sign = 1 401s 401s 401s elif c=='+': 401s sign = drel_runtime.drel_dot(+1,1) 401s 401s elif c=='-': 401s sign = drel_runtime.drel_dot(-1,1) 401s 401s elif c=='x': 401s s[axis,0] = sign 401s 401s elif c=='y': 401s s[axis,1] = sign 401s 401s elif c=='z': 401s s[axis,2] = sign 401s 401s else: 401s if inum==0: 401s m = int( c) 401s 401s if inum==1 and c!='/': 401s print( 'illegal num in symmetry xyz') 401s 401s 401s if inum==2: 401s n = int( c) 401s if n==5: 401s print( 'illegal translation in symmetry xyz') 401s 401s 401s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 401s 401s sign = 1 401s 401s 401s 401s inum = drel_runtime.aug_add(inum,1) 401s 401s 401s 401s 401s 401s SeitzFromJones = s 401s 401s 401s return SeitzFromJones 401s 401s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 401s def Symop (n,t,ciffile): 401s d = drel_runtime.drel_add(t,5) 401s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 401s 401s 401s return Symop 401s 401s CIF_CORE3.0.06 is a DDLm dictionary 401s Import mode All applied to following frames 402s ['_diffrn_reflns_transf_matrix.31', '_atom_sites_cartn_transform.vec_1', '_geom_angle.site_symmetry_3', '_geom_hbond.site_symmetry_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_hbond.atom_site_label_h', '_exptl_crystal_face.diffr_chi', '_geom_hbond.site_symmetry_d', '_reflns.limit_k_max', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_kappa', '_cell.angle_gamma_su', '_cell.length_b_su', '_atom_site.cartn_z', '_cell_measurement_refln.index_h', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_21', '_atom_site_aniso.b_13_su', '_cell.angle_beta', '_atom_site_aniso.b_33', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.label_component_0', '_atom_site_aniso.u_11', '_geom_contact.site_symmetry_2', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_site.fract_x_su', '_exptl_crystal_face.index_h', '_space_group.name_h-m_ref', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_cell.length_c', '_geom_angle.site_symmetry_2', '_atom_site.cartn_x_su', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_diffrn_orient_matrix.ub_32', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_net', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_4', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.index_k', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_33_su', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_geom_bond.atom_site_label_2', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.angle_theta', '_diffrn_refln.counts_total', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_1', '_atom_site.label_component_3', '_atom_sites_cartn_transform.vec_2', '_atom_site.label_component_1', '_reflns.limit_l_max', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.vec_1', '_refln.index_k', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.13', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_b4', '_geom_contact.site_symmetry_1', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_cell.angle_gamma', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_geom_torsion.site_symmetry_1', '_reflns.limit_h_max', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_chi', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_31', '_atom_type.atomic_number', '_diffrn_standard_refln.index_k', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_phi', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_matrix.ub_23', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_1', '_refln.index_h', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_k_min', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_33', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.atom_site_label_a', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_diffrn_reflns.limit_k_max', '_atom_site.fract_y', '_cell.angle_alpha', '_diffrn_refln.index_l', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_refln.index_l', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_k', '_display_colour.green', '_diffrn_reflns_transf_matrix.33', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_22', '_cell.length_b', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_refln.index_l', '_cell.angle_beta_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_chi', '_model_site.symop', '_display_colour.red', '_atom_site.cartn_y', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_32', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_12', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x', '_geom_bond.site_symmetry_2', '_diffrn_orient_refln.angle_phi', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_11', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_cell.length_c_su', '_atom_type_scat.cromer_mann_a3', '_diffrn_standard_refln.index_l', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_12_su', '_atom_site.label_component_4', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_reflns.limit_h_min', '_atom_site_aniso.b_13', '_cell_measurement_refln.index_l', '_cell.length_a_su', '_diffrn_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site.label', '_diffrn_reflns.limit_h_max', '_cell.length_a'] 402s TEMPL_ATTR1.4.08 is a DDLm dictionary 402s Import mode All applied to following frames 402s [] 402s Loopable cats:[] 402s Expansion list:{} 402s Expansion cat/obj values: {} 402s Keys for categories{} 402s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_attr.cif to cached dictionaries 402s COM_VAL1.4.05 is a DDLm dictionary 402s Import mode All applied to following frames 402s [] 402s Loopable cats:[] 402s Expansion list:{} 402s Expansion cat/obj values: {} 402s Keys for categories{} 402s Added file:///tmp/autopkgtest.zYP9Ni/build.lV2/src/dictionaries/templ_enum.cif to cached dictionaries 402s Loopable cats:['reflns_class', 'publ_contact_author', 'atom_site_aniso', 'space_group_generator', 'valence_param', 'diffrn_scale_group', 'display_colour', 'atom_type', 'publ_manuscript_incl_extra', 'citation_editor', 'reflns_scale', 'reflns_shell', 'diffrn_reflns_class', 'diffrn_attenuator', 'space_group_symop', 'cell_measurement_refln', 'valence_ref', 'audit_link', 'publ_body', 'citation', 'geom_angle', 'audit_author', 'chemical_conn_bond', 'refine_ls_class', 'geom_contact', 'diffrn_refln', 'publ_author', 'geom_hbond', 'audit_contact_author', 'geom_torsion', 'space_group_wyckoff', 'refln', 'journal_index', 'exptl_crystal_face', 'diffrn_standard_refln', 'atom_type_scat', 'citation_author', 'geom_bond', 'atom_site', 'model_site', 'chemical_conn_atom', 'diffrn_radiation_wavelength', 'diffrn_orient_refln'] 402s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 402s Expansion cat/obj values: {('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} 402s Keys for categories{'reflns_class': [['_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'valence_param': [['_valence_param.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_scale': [['_reflns_scale.group_code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_symop': [['_space_group_symop.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_author': [['_audit_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'publ_author': [['_publ_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 402s Doing full dictionary initialisation 402s Target id: _refln.f_complex 402s Found explicit loop category alias: r for refln 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_type_scat 402s Target id: _cell.vector_c 402s Target id: _display_colour.rgb 402s Found explicit loop category alias: c for display_colour 402s Target id: _cell.reciprocal_angle_alpha 402s Found explicit loop category alias: c for cell 402s Target id: _atom_sites_cartn_transform.mat_22 402s Target id: _atom_sites_cartn_transform.mat_21 402s Target id: _space_group_symop.id 402s Target id: _atom_sites_fract_transform.matrix 402s Found explicit loop category alias: a for atom_sites_fract_transform 402s Target id: _diffrn_reflns_transf_matrix.tij 402s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 402s Target id: _atom_site_aniso.matrix_u 402s Found explicit loop category alias: a for atom_site_aniso 402s Target id: _refine_diff.density_rms 402s Target id: _diffrn_orient_refln.hkl 402s Found explicit loop category alias: a for diffrn_orient_refln 402s Target id: _atom_sites_cartn_transform.mat_33 402s Target id: _atom_site_aniso.matrix_b 402s Found explicit loop category alias: a for atom_site_aniso 402s Target id: atom_type 402s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 402s typelist = list() 402s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_atom_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range1 = range(len(ciffile[__pycitems[0]])) 402s for __pi1 in __loop_range1: 402s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 402s if type not in typelist: 402s typelist = drel_runtime.aug_append(typelist,type) 402s 402s 402s 402s for type in copy(typelist): 402s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 402s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 402s 402s 402s 402s Target id: _atom_sites_fract_transform.vector 402s Found explicit loop category alias: t for atom_sites_fract_transform 402s Target id: _cell.reciprocal_length_a 402s Target id: _geom_hbond.distance_ha 402s Found explicit loop category alias: g for geom_hbond 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _atom_sites_cartn_transform.vector 402s Target id: _atom_type.radius_contact 402s Target id: _diffrn_standard_refln.hkl 402s Found explicit loop category alias: d for diffrn_standard_refln 402s Target id: _cell.convert_uiso_to_uij 402s Found explicit loop category alias: c for cell 402s Target id: _cell.atomic_mass 402s Target id: _exptl_crystal.f_000 402s Target id: _refln.f_meas 402s Target id: _refln.b_meas 402s Target id: _cell.metric_tensor 402s Found explicit loop category alias: c for cell 402s Target id: _atom_sites_cartn_transform.mat_11 402s Target id: _model_site.adp_matrix_beta 402s Found explicit loop category alias: m for model_site 402s Set sub_subject to atom_site 402s Set sub_subject to space_group_symop 402s Target id: _refine_diff.density_min 402s Target id: _refln.sin_theta_over_lambda 402s Found explicit loop category alias: r for refln 402s Target id: _refine_ls.r_factor_all 402s Target id: _cell.vector_a 402s Target id: _refine_ls.f_calc_precision 402s Target id: _geom_contact.distance 402s Found explicit loop category alias: c for geom_contact 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _space_group.multiplicity 402s Target id: _cell.reciprocal_vector_a 402s Found explicit loop category alias: c for cell 402s Target id: _refln.a_meas 402s Target id: _atom_site.site_symmetry_multiplicity 402s Found explicit loop category alias: a for atom_site 402s Target id: _cell.reciprocal_angle_beta 402s Found explicit loop category alias: c for cell 402s Target id: _geom_hbond.distance_dh 402s Found explicit loop category alias: g for geom_hbond 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _reflns.limit_min 402s Found explicit loop category alias: t for reflns 402s Target id: _space_group_symop.r 402s Target id: _reflns_shell.d_res_limits 402s Found explicit loop category alias: s for reflns_shell 402s Target id: _refln.b_calc 402s Target id: _geom_hbond.distance_da 402s Found explicit loop category alias: g for geom_hbond 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _atom_site.tensor_beta 402s Found explicit loop category alias: a for atom_site 402s Target id: _cell.orthogonal_matrix 402s Found explicit loop category alias: c for cell 402s Target id: _atom_sites_cartn_transform.matrix 402s Target id: _refln.phase_calc 402s Target id: geom_angle 402s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 402s dmin = ciffile['_geom.bond_distance_min'] 402s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_model_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range1 = range(len(ciffile[__pycitems[0]])) 402s for i in __loop_range1: 402s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 402s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_model_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range2 = range(len(ciffile[__pycitems[0]])) 402s for j in __loop_range2: 402s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 402s continue 402s 402s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 402s 402s d1 = numpy.linalg.norm( v1) 402s 402s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 402s continue 402s 402s 402s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 402s 402s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_model_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range3 = range(len(ciffile[__pycitems[0]])) 402s __loop_range3 = [a for a in __loop_range3 if a > j] 402s for k in __loop_range3: 402s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 402s continue 402s 402s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 402s 402s d2 = numpy.linalg.norm( v2) 402s 402s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 402s continue 402s 402s 402s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 402s 402s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 402s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 402s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 402s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 402s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 402s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 402s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 402s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 402s 402s 402s 402s 402s 402s 402s 402s 402s Target id: _cell.convert_uij_to_betaij 402s Found explicit loop category alias: c for cell 402s Target id: _model_site.cartn_xyz 402s Found explicit loop category alias: m for model_site 402s Target id: _atom_sites_cartn_transform.mat_23 402s Target id: _atom_site_aniso.type_symbol 402s Target id: _refln.f_calc 402s Target id: _refln.f_squared_meas 402s Target id: _refln.f_squared_meas_su 402s Target id: _atom_sites_cartn_transform.mat_32 402s Target id: geom_contact 402s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 402s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_model_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range1 = range(len(ciffile[__pycitems[0]])) 402s for __pi1 in __loop_range1: 402s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 402s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 402s 402s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_model_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range2 = range(len(ciffile[__pycitems[0]])) 402s for __pi2 in __loop_range2: 402s if ciffile["_model_site.symop"][__pi2]!='1_555': 402s continue 402s 402s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 402s 402s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 402s 402s label = ciffile["_model_site.label"][__pi2] 402s 402s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_space_group_symop.id'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range3 = range(len(ciffile[__pycitems[0]])) 402s for ns in __loop_range3: 402s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 402s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 402s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 402s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 402s tran = list( StarList([i,j,k])) 402s bxyz = drel_runtime.drel_add(axyz,tran) 402s 402s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 402s 402s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 402s 402s if dradc: 402s continue 402s 402s 402s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 402s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 402s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 402s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 402s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 402s 402s 402s 402s 402s 402s 402s 402s 402s 402s 402s 402s 402s Target id: _atom_type.number_in_cell 402s Found explicit loop category alias: t for atom_type 402s Target id: _atom_type_scat.cromer_mann_coeffs 402s Found explicit loop category alias: t for atom_type_scat 402s Target id: _diffrn_orient_matrix.ubij 402s Found explicit loop category alias: o for diffrn_orient_matrix 402s Target id: _atom_sites_cartn_transform.mat_12 402s Target id: _geom_bond.distance 402s Found explicit loop category alias: b for geom_bond 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _cell.reciprocal_angle_gamma 402s Found explicit loop category alias: c for cell 402s Target id: geom_torsion 402s Syntax error at position 1410, line 171809 token =, value = 402s Surrounding text: .atom_site_label_1 = m1.label 402s .atom_site_label_2 *= m2.label 402s .atom_site_label_3 = m3.label 402s 402s Syntax error in method for geom_torsion; leaving as is 402s ("", 'SyntaxError()') 402s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 402s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 402s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 402s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 402s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 402s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 402s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 402s tok = call_errorfunc(self.errorfunc, errtoken, self) 402s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 402s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 402s r = errorfunc(token) 402s ^^^^^^^^^^^^^^^^ 402s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 402s raise SyntaxError 402s None 402s Target id: _space_group_symop.t 402s Target id: _diffrn_reflns.limit_max 402s Found explicit loop category alias: t for diffrn_reflns 402s Target id: _cell.reciprocal_vector_c 402s Found explicit loop category alias: c for cell 402s Target id: _atom_sites_cartn_transform.mat_13 402s Target id: _refine_diff.density_max 402s Target id: _cell_measurement_refln.hkl 402s Found explicit loop category alias: c for cell_measurement_refln 402s Target id: _cell.reciprocal_length_c 402s Target id: _refln.a_calc 402s Target id: _refln.f_meas_su 402s Target id: _atom_type_scat.dispersion 402s Found explicit loop category alias: s for atom_type_scat 402s Target id: _space_group_symop.seitz_matrix 402s Target id: _diffrn_refln.hkl 402s Found explicit loop category alias: a for diffrn_refln 402s Target id: _atom_type_scat.dispersion_imag 402s Found explicit loop category alias: q for atom_type_scat 402s Target id: _cell.vector_b 402s Target id: _cell.reciprocal_vector_b 402s Found explicit loop category alias: c for cell 402s Target id: _geom_hbond.angle_dha 402s Found explicit loop category alias: a for geom_hbond 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _refln.hkl 402s Found explicit loop category alias: r for refln 402s Target id: _space_group.crystal_system 402s Target id: _model_site.type_symbol 402s Target id: _model_site.fract_xyz 402s Found explicit loop category alias: m for model_site 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _refln.d_spacing 402s Target id: _geom_angle.value 402s Found explicit loop category alias: a for geom_angle 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_site 402s Target id: _diffrn_reflns.limit_min 402s Found explicit loop category alias: t for diffrn_reflns 402s Target id: _reflns.limit_max 402s Found explicit loop category alias: t for reflns 402s Target id: _atom_sites_cartn_transform.mat_31 402s Target id: _cell.reciprocal_metric_tensor 402s Found explicit loop category alias: c for cell 402s Target id: _space_group_symop.rt 402s Target id: _atom_type.key 402s Target id: _atom_site.type_symbol 402s Target id: _atom_site.fract_xyz 402s Found explicit loop category alias: a for atom_site 402s Target id: _exptl_crystal.density_diffrn 402s Target id: geom_bond 402s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 402s dmin = ciffile['_geom.bond_distance_min'] 402s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_model_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range1 = range(len(ciffile[__pycitems[0]])) 402s for i in __loop_range1: 402s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 402s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.label', '_model_site.radius_contact', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.type_symbol'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_model_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range2 = range(len(ciffile[__pycitems[0]])) 402s for j in __loop_range2: 402s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 402s continue 402s 402s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 402s 402s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 402s continue 402s 402s 402s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 402s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 402s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 402s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 402s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 402s 402s 402s 402s 402s 402s 402s Target id: _cell.volume 402s Found explicit loop category alias: c for cell 402s Target id: model_site 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_type 402s Found category used as item tag: subscribing 402s Set sub_subject to atom_type 402s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 402s atomlist = list() 402s __pyallitems = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.refinement_flags', '_atom_site.Cartn_y', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.fract_x', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_z', '_atom_site.disorder_group', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22_su', '_atom_site.label_component_4', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site_aniso.B_23', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.attached_hydrogens'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_atom_site.label'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range1 = range(len(ciffile[__pycitems[0]])) 402s for __pi1 in __loop_range1: 402s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 402s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 402s 402s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 402s 402s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 402s 402s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 402s 402s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 402s 402s 402s molelist = list() 402s dmin = ciffile['_geom.bond_distance_min'] 402s m = 0 402s n = 0 402s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 402s if m1!=0: 402s continue 402s 402s m = drel_runtime.aug_add(m,1) 402s 402s n = drel_runtime.aug_add(n,1) 402s 402s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 402s 402s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 402s 402s while True: 402s connect = "no" 402s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 402s if m2!=m: 402s continue 402s 402s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 402s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 402s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz'} 402s print('names in cat = %s' % repr(__pyallitems)) 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('names in cat -> %s' % repr(__pycitems)) 402s if len(__pycitems)==0: 402s __pydummy = ciffile['_space_group_symop.id'] 402s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 402s print('After category creation, names in cat ->' + repr(__pycitems)) 402s 402s __loop_range2 = range(len(ciffile[__pycitems[0]])) 402s for ns in __loop_range2: 402s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 402s bxyz,tran = Closest( axyz,a2,ciffile) 402s 402s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 402s 402s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 402s 402s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 403s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 403s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 403s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 403s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 403s def SymLat (s,ciffile): 403s if s[0]==' ': 403s v = StarList([5,5,5]) 403s 403s else: 403s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 403s 403s SymLat = numpy.subtract(v,5) 403s 403s 403s return SymLat 403s 403s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 403s def Closest (v,w,ciffile): 403s d = numpy.subtract(v,w) 403s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 403s 403s Closest = list( [drel_runtime.drel_add(v,t),t]) 403s 403s 403s return Closest 403s 403s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 403s def SymKey (s,ciffile): 403s if s=='.': 403s n = 1 403s 403s else: 403s n = int( s[0]) 403s 403s SymKey = n 403s 403s 403s return SymKey 403s 403s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 403s def AtomType (s,ciffile): 403s m = len( s) 403s n = 1 403s 403s if m>1 and s[1] not in '0123456789': 403s n = 2 403s 403s 403s if m>2 and s[2] in '+-': 403s n = 3 403s 403s 403s if m>3 and s[3] in '+-': 403s n = 4 403s 403s 403s AtomType = s[0:n] 403s 403s 403s return AtomType 403s 403s Set sub_subject to space_group_symop 403s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 403s def SymEquiv (c,x,ciffile): 403s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 403s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 403s 403s 403s return SymEquiv 403s 403s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 403s def SeitzFromJones (j,ciffile): 403s joneschrs = "123456xyz/,+- " 403s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 403s 403s axis = 0 403s 403s sign = 1 403s 403s inum = 0 403s 403s for i in range(0,numpy.subtract(len( j),1)+1,1): 403s c = j[i] 403s if c not in joneschrs: 403s print( 'illegal char in symmetry xyz') 403s 403s 403s if c==' ': 403s continue 403s 403s 403s if c==',': 403s axis = drel_runtime.aug_add(axis,1) 403s inum = 0 403s 403s sign = 1 403s 403s 403s elif c=='+': 403s sign = drel_runtime.drel_dot(+1,1) 403s 403s elif c=='-': 403s sign = drel_runtime.drel_dot(-1,1) 403s 403s elif c=='x': 403s s[axis,0] = sign 403s 403s elif c=='y': 403s s[axis,1] = sign 403s 403s elif c=='z': 403s s[axis,2] = sign 403s 403s else: 403s if inum==0: 403s m = int( c) 403s 403s if inum==1 and c!='/': 403s print( 'illegal num in symmetry xyz') 403s 403s 403s if inum==2: 403s n = int( c) 403s if n==5: 403s print( 'illegal translation in symmetry xyz') 403s 403s 403s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 403s 403s sign = 1 403s 403s 403s 403s inum = drel_runtime.aug_add(inum,1) 403s 403s 403s 403s 403s 403s SeitzFromJones = s 403s 403s 403s return SeitzFromJones 403s 403s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 403s def Symop (n,t,ciffile): 403s d = drel_runtime.drel_add(t,5) 403s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 403s 403s 403s return Symop 403s 403s demo_dic0.1.1 is a DDLm dictionary 403s Import mode All applied to following frames 403s [] 403s Loopable cats:['diffrn_measurement_axis', 'diffrn_scan_simple', 'array_structure', 'diffrn_scan_axis', 'simple_data_axis', 'diffrn_refln', 'diffrn_detector_axis', 'simple_array_axis', 'diffrn_scan', 'detector_axis', 'diffrn_detector', 'diffrn_detector_monolithic', 'diffrn_measurement', 'axis', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'scan_array_data', 'diffrn_detector_monolithic_element', 'array_structure_list', 'array_structure_list_section', 'diffrn_radiation', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'diffrn_data_frame'] 403s Expansion list:{} 403s Expansion cat/obj values: {} 403s Keys for categories{'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 403s Doing full dictionary initialisation 403s Target id: _axis.offset_convention2 403s Target id: _axis.vector_convention2 403s Target id: _array_structure_list_axis.id 403s Target id: _diffrn_scan.number_of_scanned_axes 403s Found explicit loop category alias: ds for diffrn_scan 403s Target id: simple_data_axis 403s Set sub_subject to diffrn_scan 403s Set sub_subject to full_frame 403s Set sub_subject to diffrn_scan_simple 403s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 403s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_scan_array_data.scan_id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range1 = range(len(ciffile[__pycitems[0]])) 403s for __pi1 in __loop_range1: 403s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 403s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 403s 403s frame_key = StarList([scan_id,one_frame_id]) 403s 403s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 403s 403s maxprec = 0 403s 403s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_array_structure_list.array_id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range2 = range(len(ciffile[__pycitems[0]])) 403s for __pi2 in __loop_range2: 403s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 403s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 403s precedence = ciffile["_array_structure_list.precedence"][__pi2] 403s 403s maxprec = max( StarList([maxprec,precedence])) 403s 403s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range3 = range(len(ciffile[__pycitems[0]])) 403s for __pi3 in __loop_range3: 403s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 403s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 403s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 403s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 403s 403s 403s 403s 403s 403s 403s 403s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 403s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 403s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 403s 403s 403s 403s 403s Target id: _axis.vector[1] 403s Target id: simple_array_axis 403s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 403s seen_sets = list() 403s seen_axes = list() 403s coupled_sets = list() 403s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range1 = range(len(ciffile[__pycitems[0]])) 403s for __pi1 in __loop_range1: 403s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 403s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 403s 403s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 403s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 403s 403s else: 403s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 403s 403s 403s 403s coupled_axes = list() 403s __pyallitems = {'_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.reference_displacement'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range2 = range(len(ciffile[__pycitems[0]])) 403s for __pi2 in __loop_range2: 403s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 403s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 403s 403s 403s __pyallitems = {'_axis.type', '_axis.rotation', '_axis.vector[2]', '_axis.offset_convention2', '_axis.system', '_axis.vector[1]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.key', '_axis.depends_on', '_axis.offset', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment_component', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.id'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_axis.id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range2 = range(len(ciffile[__pycitems[0]])) 403s for __pi2 in __loop_range2: 403s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 403s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 403s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 403s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 403s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 403s 403s 403s 403s 403s Target id: _diffrn_detector.number_of_elements 403s Found explicit loop category alias: dd for diffrn_detector 403s Target id: _scan_array_data.array_data 403s Found explicit loop category alias: sad for scan_array_data 403s Set sub_subject to diffrn_scan 403s Set sub_subject to diffrn_scan_frame 403s Set sub_subject to full_frame 403s Set sub_subject to array_data 403s Target id: _axis.vector[2] 403s Target id: _full_frame.frame_id 403s Target id: _simple_array_axis.vector_convention2 403s Found explicit loop category alias: saa for simple_array_axis 403s Target id: _diffrn_scan.frame_id_start 403s Found explicit loop category alias: ds for diffrn_scan 403s Target id: _diffrn_detector_monolithic_element.key 403s Target id: _diffrn_scan_frame.key 403s Target id: _axis.vector 403s Target id: diffrn_scan_simple_frames 403s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 403s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_scan_array_data.scan_id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range1 = range(len(ciffile[__pycitems[0]])) 403s for __pi1 in __loop_range1: 403s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 403s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 403s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 403s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 403s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 403s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 403s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 403s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 403s 403s 403s 403s 403s Target id: _axis.vector[3] 403s Target id: _diffrn_scan.number_of_detectors 403s Target id: scan_array_data 403s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 403s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range1 = range(len(ciffile[__pycitems[0]])) 403s for __pi1 in __loop_range1: 403s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 403s 403s 403s 403s Target id: _simple_array_axis.offset_convention2 403s Found explicit loop category alias: saa for simple_array_axis 403s Target id: _full_frame.scan_id 403s Target id: _diffrn_detector_element.key 403s Target id: _diffrn_scan_simple.axis_id 403s Found explicit loop category alias: dss for diffrn_scan_simple 403s Target id: array_data 403s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 403s __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id'} 403s print('names in cat = %s' % repr(__pyallitems)) 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('names in cat -> %s' % repr(__pycitems)) 403s if len(__pycitems)==0: 403s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 403s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 403s print('After category creation, names in cat ->' + repr(__pycitems)) 403s 403s __loop_range2 = range(len(ciffile[__pycitems[0]])) 403s for __pi2 in __loop_range2: 403s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 403s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 403s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 403s 403s 403s 403s 403s Target id: _axis.key 403s Target id: _diffrn_data_frame.detector_element_key 403s Target id: _diffrn_scan_axis.key 403s Target id: diffrn_scan_frame 403s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 403s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 403s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 403s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 403s 403s 403s 403s Target id: _array_structure_list.id 403s Target id: _full_frame.id 403s Target id: _diffrn_scan_simple_frames.id 403s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 403s Target id: _axis.offset 403s Target id: _diffrn_data_frame.key 403s Found explicit loop category alias: ddf for diffrn_data_frame 403s All recursive calls will set allow_defaults to False 403s Recursion watch: call stack: ['_detector_axis.id'] 403s Aliases for _detector_axis.id: [] 403s **Now constructing category detector_axis using DDLm attributes** 403s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 403s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 403s Aliases for _axis.key: [] 403s Executing function for _axis.key: 403s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 403s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 403s Function passed variables 'goniometer_phi' 'goniometer' 403s Function passed variables 'source' 'source' 403s Function passed variables 'gravity' 'gravity' 403s Function passed variables 'detector_z' 'detector' 403s Function passed variables 'detector_y' 'detector' 403s Function passed variables 'detector_x' 'detector' 403s Function passed variables 'detector_pitch' 'detector' 403s Function passed variables 'element_x' 'detector' 403s Function passed variables 'element_y' 'detector' 403s Adding _axis.key, found pre-existing names: ['_axis.type', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[3]', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.id'] 403s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 403s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 403s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s Source dataname set: {'id', 'system', 'rotation_axis', 'key', 'rotation', 'offset_2', 'depends_on', 'equipment', 'offset', 'type', 'equipment_component', 'vector_2', 'offset_3', 'offset_convention2', 'vector_1', 'vector', 'vector_3', 'vector_convention2', 'offset_1'} 403s Target dataname set: {'vector', 'offset', 'id', 'type', 'vector_convention2'} 403s Projecting through following datanames from axis to detector_axis{'vector', 'offset', 'type', 'vector_convention2'} 403s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 403s Aliases for _axis.vector: [] 403s Executing function for _axis.vector: 403s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 403s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 403s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 403s Function passed variables 1.0 0.0 0.0 403s Function passed variables 0.0 0.0 1.0 403s Function passed variables 0.0 -1.0 0.0 403s Function passed variables 0.0 0.0 -1.0 403s Function passed variables 0.0 1.0 0.0 403s Function passed variables 1.0 0.0 0.0 403s Function passed variables 0.0 1.0 0.0 403s Function passed variables 1.0 0.0 0.0 403s Function passed variables 0.0 1.0 0.0 403s Adding _axis.vector, found pre-existing names: ['_axis.type', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.key', '_axis.offset[3]', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.id'] 403s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 403s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 403s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 403s Aliases for _axis.offset: [] 403s Executing function for _axis.offset: 403s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 403s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 403s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 403s Function passed variables 0.0 0.0 0.0 403s Function passed variables 0.0 0.0 0.0 403s Function passed variables 0.0 0.0 0.0 403s Function passed variables 0.0 0.0 0.0 403s Function passed variables 0.0 0.0 0.0 403s Function passed variables 0.0 0.0 0.0 403s Function passed variables 0.0 0.0 0.0 403s Function passed variables -105.108 107.865 0.0 403s Function passed variables 0.0 0.0 0.0 403s Adding _axis.offset, found pre-existing names: ['_axis.type', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector', '_axis.vector[3]', '_axis.key', '_axis.offset[3]', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.id'] 403s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 403s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 403s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 403s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 403s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 403s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 403s Aliases for _axis.vector_convention2: [] 403s Executing function for _axis.vector_convention2: 403s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s Function passed variables array([1., 0., 0.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([0., 0., 1.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([ 0., -1., 0.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([ 0., 0., -1.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([0., 1., 0.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([1., 0., 0.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([0., 1., 0.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([1., 0., 0.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Function passed variables array([0., 1., 0.]) 403s Multiply -1 and 1 403s Multiply -1 and 1 403s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 403s [ 0, 1, 0], 403s [ 0, 0, -1]]) 403s Adding _axis.vector_convention2, found pre-existing names: ['_axis.type', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector', '_axis.vector[3]', '_axis.key', '_axis.offset[3]', '_axis.equipment', '_axis.offset[1]', '_axis.offset', '_axis.offset[2]', '_axis.id'] 403s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 403s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 403s Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s Adding _detector_axis.id, found pre-existing names: [] 403s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 403s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 403s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 403s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']} 403s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector', '_detector_axis.id'] 403s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 403s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.offset']} 403s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.vector', '_detector_axis.offset', '_detector_axis.id'] 403s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 403s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 404s ..Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.offset', '_detector_axis.type']} 404s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.vector', '_detector_axis.type', '_detector_axis.offset', '_detector_axis.id'] 404s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 404s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 404s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.offset', '_detector_axis.type', '_detector_axis.vector_convention2']} 404s Fixing item order for ['_detector_axis.id'] 404s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]} 404s Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 404s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 404s DDL_DIC3.11.05 is a DDLm dictionary 404s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 404s Expansion list:{} 404s Expansion cat/obj values: {} 404s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 404s DDL_DIC3.11.05 is a DDLm dictionary 404s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s ........Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s New name: _external_cat.junkjunk 406s New name: _some_other_cat.more_junk 406s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.05 is a DDLm dictionary 406s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 406s Expansion list:{} 406s Expansion cat/obj values: {} 406s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 406s DDL_DIC3.11.08 is a DDLm dictionary 407s .......Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s New name: _external_cat.junkjunk 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s New name: _description.junkjunk 407s Real name for new definition is _description.junkjunk 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s New name: _description.junkjunk 407s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] 407s Writing DDL_DIC, 407s All blocks output. 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 407s DDL_DIC3.11.05 is a DDLm dictionary 407s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 407s Expansion list:{} 407s Expansion cat/obj values: {} 407s .../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 407s self.setUp() 407s ResourceWarning: Enable tracemalloc to get the object allocation traceback 408s ............../tmp/autopkgtest.zYP9Ni/build.lV2/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 408s cif_as_text = open('tests/test.cif','r').read() 408s ResourceWarning: Enable tracemalloc to get the object allocation traceback 408s .....6:17: Trying to find one of data_value_1, start_sc_line 408s > _item_3 [can_have_bracket_here_if_1.0] 408s > ^ 408s ....6:17: Trying to find one of data_value_1, start_sc_line 408s > _item_3 [can_have_bracket_here_if_1.0] 408s > ^ 408s ................................./tmp/autopkgtest.zYP9Ni/build.lV2/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 408s open(self.testfile,"w").write(self.cf.WriteOut()) 408s ResourceWarning: Enable tracemalloc to get the object allocation traceback 408s ./tmp/autopkgtest.zYP9Ni/build.lV2/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 408s open(self.testfile,"w").write(self.cf.WriteOut()) 408s ResourceWarning: Enable tracemalloc to get the object allocation traceback 408s ./tmp/autopkgtest.zYP9Ni/build.lV2/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 408s open(self.testfile,"w").write(self.cf.WriteOut()) 408s ResourceWarning: Enable tracemalloc to get the object allocation traceback 408s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 408s DDL_DIC3.11.05 is a DDLm dictionary 408s Loopable cats:['method', 'dictionary_audit', 'dictionary_xref', 'category_key', 'description_example', 'alias', 'dictionary_valid', 'enumeration_set', 'enumeration_default'] 408s Expansion list:{} 408s Expansion cat/obj values: {} 408s Keys for categories{'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']]} 408s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 408s WARNING: ValidCifFile will be removed in the next release. 408s anbf_novel1.0 is a DDL1 dictionary 408s 1 invalid items found 408s 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 408s Writing Testblock, 408s All blocks output. 408s Writing tough_one, 408s Found line folded string for prefixing... 408s All blocks output. 408s Found prefix CIF:> 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Testblock, 408s All blocks output. 408s Writing Test, 408s All blocks output. 408s 408s loop_ 408s _Item_Name_1 408s _item_name#2 408s _item_%$#3 408s 1 'hello' 15.462 408s 2 'good_bye' -99.34 408s 3 'a space' 10804 408s 4 '# 4' 0.0001 408s _non_loop_item 'Non loop string item' 408s _number_item 15.65 408s _planet 'Saturn' 408s _satellite 'Titan' 408s _rings 'True' 408s loop_ 408s _ck_1 408s _Ck_2 408s _stuff 408s '1' 'ho' 'Q' 408s '1' 'ho' 'W' 408s '1' 'ho' 'E' 408s '2' 'ho' 'R' 408s '2' 'ho' 'T' 408s '2' 'ho' 'Y' 408s '3' 'ho' 'U' 408s '3' 'ho' 'I' 408s '3' 'ho' 'O' 408s Compound keyed packet: ['2', 'b', 'Y'] 408s Keyed packet: [2, 'good_bye', -99.34] 408s Test pack: [1, 'hello', 15.462] 408s Test pack: [2, 'good_bye', -99.34] 408s Test pack: [3, 'a space', 10804] 408s Test pack: [4, '# 4', 0.0001] 408s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 408s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 408s Before packet removal 408s 408s loop_ 408s _Item_Name_1 408s _item_name#2 408s _item_%$#3 408s 1 'hello' 15.462 408s 2 'good_bye' -99.34 408s 3 'a space' 10804 408s 4 '# 4' 0.0001 408s _non_loop_item 'Non loop string item' 408s _number_item 15.65 408s _planet 'Saturn' 408s _satellite 'Titan' 408s _rings 'True' 408s loop_ 408s _ck_1 408s _Ck_2 408s _stuff 408s '1' 'r' 'Q' 408s '1' 'g' 'W' 408s '1' 'b' 'E' 408s '2' 'r' 'R' 408s '2' 'g' 'T' 408s '2' 'b' 'Y' 408s '3' 'r' 'U' 408s '3' 'g' 'I' 408s '3' 'b' 'O' 408s After packet 3 removal: 408s Keyed packet: [2, 'good_bye', -99.34] 408s Keyed packet: [4, '# 4', 0.0001] 408s After packet removal: 408s 408s loop_ 408s _Item_Name_1 408s _item_name#2 408s _item_%$#3 408s 1 'hello' 15.462 408s 2 'good_bye' -99.34 408s 4 '# 4' 0.0001 408s _non_loop_item 'Non loop string item' 408s _number_item 15.65 408s _planet 'Saturn' 408s _satellite 'Titan' 408s _rings 'True' 408s loop_ 408s _ck_1 408s _Ck_2 408s _stuff 408s '1' 'r' 'Q' 408s '1' 'g' 'W' 408s '1' 'b' 'E' 408s '2' 'r' 'R' 408s '2' 'g' 'T' 408s '2' 'b' 'Y' 408s '3' 'r' 'U' 408s '3' 'g' 'I' 408s '3' 'b' 'O' 408s Writing Toplevel, 408s All blocks output. 408s 408s ########################################################################## 408s # Crystallographic Information Format file 408s # Produced by PyCifRW module 408s # 408s # This is a CIF file. CIF has been adopted by the International 408s # Union of Crystallography as the standard for data archiving and 408s # transmission. 408s # 408s # For information on this file format, follow the CIF links at 408s # http://www.iucr.org 408s ########################################################################## 408s 408s data_Toplevel 408s 408s 408s save_1 408s 408s _s1_item1 b 408s 408s save_ 408s 408s 408s save_12 408s 408s _s12_item1 c 408s 408s save_ 408s 408s 408s save_13 408s 408s _s13_item1 d 408s 408s save_ 408s 408s 408s save_2 408s 408s _s2_item1 f 408s 408s save_ 408s 408s 408s save_21 408s 408s _s21_item1 g 408s 408s save_ 408s 408s 408s save_211 408s 408s _s211_item1 h 408s 408s save_ 408s 408s 408s save_212 408s 408s _s212_item1 i 408s 408s save_ 408s 408s 408s save_22 408s 408s _s22_item1 j 408s 408s save_ 408s 408s 408s save_toplevel 408s 408s _item_1 k 408s 408s save_ 408s 408s _item_1 a 408s _item_2 e 408s Writing testblock, 408s All blocks output. 408s Writing testblock, 408s All blocks output. 408s vector is ['1', '2', '3'] 408s Writing testblock, 408s All blocks output. 408s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 408s > _item_1 ''' ''' ''' 408s > ^ 408s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 408s > _item_1 """ """ """ 408s > ^ 408s ./tmp/autopkgtest.zYP9Ni/build.lV2/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 408s s = open("tests/cif_template.cif","r").read() 408s ResourceWarning: Enable tracemalloc to get the object allocation traceback 408s .vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 408s next end 1 408s next end 78 408s Start 11, last_end 1 408s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 408s Start 29, last_end 1 408s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 408s next end 1 408s next end 78 408s Start 11, last_end 1 408s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 408s Start 29, last_end 1 408s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 408s next end 1 408s next end 78 408s Start 11, last_end 1 408s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 408s Start 29, last_end 1 408s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 408s Writing test, 408s All blocks output. 408s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 408s template_string = open(template_file).read() 408s ResourceWarning: Enable tracemalloc to get the object allocation traceback 408s .. 408s ---------------------------------------------------------------------- 408s Ran 182 tests in 136.583s 408s 408s OK (skipped=1, expected failures=2) 408s autopkgtest [01:13:02]: test command1: -----------------------] 411s autopkgtest [01:13:05]: test command1: - - - - - - - - - - results - - - - - - - - - - 411s command1 PASS 412s autopkgtest [01:13:06]: test pybuild-autopkgtest: preparing testbed 414s Reading package lists... 415s Building dependency tree... 415s Reading state information... 415s Starting pkgProblemResolver with broken count: 0 415s Starting 2 pkgProblemResolver with broken count: 0 415s Done 415s The following additional packages will be installed: 415s autoconf automake autopoint autotools-dev build-essential cpp cpp-13 415s cpp-13-s390x-linux-gnu cpp-s390x-linux-gnu debhelper debugedit dh-autoreconf 415s dh-python dh-strip-nondeterminism dwz g++ g++-13 g++-13-s390x-linux-gnu 415s g++-s390x-linux-gnu gcc gcc-13 gcc-13-base gcc-13-s390x-linux-gnu 415s gcc-s390x-linux-gnu gettext iconx intltool-debian libarchive-zip-perl 415s libasan8 libatomic1 libcc1-0 libdebhelper-perl libexpat1-dev 415s libfile-stripnondeterminism-perl libgcc-13-dev libgomp1 libisl23 libitm1 415s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 415s libpython3-dev libpython3.12-dev libpython3.12t64 libstdc++-13-dev 415s libsub-override-perl libtool libubsan1 m4 noweb po-debconf 415s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 415s python3-iniconfig python3-packaging python3-pluggy python3-pytest 415s python3.12-dev tex-common zlib1g-dev 415s Suggested packages: 415s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-13-locales 415s cpp-13-doc dh-make flit python3-build python3-installer python3-wheel 415s g++-multilib g++-13-multilib gcc-13-doc gcc-multilib flex bison gdb gcc-doc 415s gcc-13-multilib gdb-s390x-linux-gnu gettext-doc libasprintf-dev 415s libgettextpo-dev libstdc++-13-doc libtool-doc gfortran | fortran95-compiler 415s gcj-jdk m4-doc libmail-box-perl 415s Recommended packages: 415s libarchive-cpio-perl javascript-common libltdl-dev texlive 415s libmail-sendmail-perl 415s The following NEW packages will be installed: 415s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 415s cpp cpp-13 cpp-13-s390x-linux-gnu cpp-s390x-linux-gnu debhelper debugedit 415s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-13 415s g++-13-s390x-linux-gnu g++-s390x-linux-gnu gcc gcc-13 gcc-13-base 415s gcc-13-s390x-linux-gnu gcc-s390x-linux-gnu gettext iconx intltool-debian 415s libarchive-zip-perl libasan8 libatomic1 libcc1-0 libdebhelper-perl 415s libexpat1-dev libfile-stripnondeterminism-perl libgcc-13-dev libgomp1 415s libisl23 libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 415s libpython3-all-dev libpython3-dev libpython3.12-dev libpython3.12t64 415s libstdc++-13-dev libsub-override-perl libtool libubsan1 m4 noweb po-debconf 415s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 415s python3-iniconfig python3-packaging python3-pluggy python3-pytest 415s python3.12-dev tex-common zlib1g-dev 415s 0 upgraded, 65 newly installed, 0 to remove and 1 not upgraded. 415s Need to get 65.7 MB/65.7 MB of archives. 415s After this operation, 222 MB of additional disk space will be used. 415s Get:1 /tmp/autopkgtest.zYP9Ni/2-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [800 B] 415s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gcc-13-base s390x 13.2.0-21ubuntu1 [48.3 kB] 416s Get:3 http://ftpmaster.internal/ubuntu noble/main s390x m4 s390x 1.4.19-4 [255 kB] 416s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x autoconf all 2.71-3 [339 kB] 416s Get:5 http://ftpmaster.internal/ubuntu noble/main s390x autotools-dev all 20220109.1 [44.9 kB] 416s Get:6 http://ftpmaster.internal/ubuntu noble/main s390x automake all 1:1.16.5-1.3ubuntu1 [558 kB] 416s Get:7 http://ftpmaster.internal/ubuntu noble/main s390x autopoint all 0.21-14ubuntu1 [422 kB] 416s Get:8 http://ftpmaster.internal/ubuntu noble/main s390x libisl23 s390x 0.26-3 [722 kB] 416s Get:9 http://ftpmaster.internal/ubuntu noble/main s390x libmpc3 s390x 1.3.1-1 [54.9 kB] 416s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/main s390x cpp-13-s390x-linux-gnu s390x 13.2.0-21ubuntu1 [9935 kB] 417s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/main s390x cpp-13 s390x 13.2.0-21ubuntu1 [1026 B] 417s Get:12 http://ftpmaster.internal/ubuntu noble/main s390x cpp-s390x-linux-gnu s390x 4:13.2.0-7ubuntu1 [5308 B] 417s Get:13 http://ftpmaster.internal/ubuntu noble/main s390x cpp s390x 4:13.2.0-7ubuntu1 [22.4 kB] 417s Get:14 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libcc1-0 s390x 14-20240315-1ubuntu1 [50.0 kB] 417s Get:15 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgomp1 s390x 14-20240315-1ubuntu1 [151 kB] 417s Get:16 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libitm1 s390x 14-20240315-1ubuntu1 [31.1 kB] 418s Get:17 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libatomic1 s390x 14-20240315-1ubuntu1 [9396 B] 418s Get:18 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libasan8 s390x 14-20240315-1ubuntu1 [2997 kB] 418s Get:19 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libubsan1 s390x 14-20240315-1ubuntu1 [1186 kB] 418s Get:20 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libgcc-13-dev s390x 13.2.0-21ubuntu1 [1003 kB] 418s Get:21 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gcc-13-s390x-linux-gnu s390x 13.2.0-21ubuntu1 [19.1 MB] 419s Get:22 http://ftpmaster.internal/ubuntu noble-proposed/main s390x gcc-13 s390x 13.2.0-21ubuntu1 [469 kB] 419s Get:23 http://ftpmaster.internal/ubuntu noble/main s390x gcc-s390x-linux-gnu s390x 4:13.2.0-7ubuntu1 [1208 B] 419s Get:24 http://ftpmaster.internal/ubuntu noble/main s390x gcc s390x 4:13.2.0-7ubuntu1 [5014 B] 419s Get:25 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libstdc++-13-dev s390x 13.2.0-21ubuntu1 [2494 kB] 419s Get:26 http://ftpmaster.internal/ubuntu noble-proposed/main s390x g++-13-s390x-linux-gnu s390x 13.2.0-21ubuntu1 [11.3 MB] 419s Get:27 http://ftpmaster.internal/ubuntu noble-proposed/main s390x g++-13 s390x 13.2.0-21ubuntu1 [14.4 kB] 419s Get:28 http://ftpmaster.internal/ubuntu noble/main s390x g++-s390x-linux-gnu s390x 4:13.2.0-7ubuntu1 [956 B] 419s Get:29 http://ftpmaster.internal/ubuntu noble/main s390x g++ s390x 4:13.2.0-7ubuntu1 [1096 B] 419s Get:30 http://ftpmaster.internal/ubuntu noble/main s390x build-essential s390x 12.10ubuntu1 [4930 B] 419s Get:31 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libdebhelper-perl all 13.14.1ubuntu5 [89.8 kB] 419s Get:32 http://ftpmaster.internal/ubuntu noble/main s390x libtool all 2.4.7-7 [166 kB] 419s Get:33 http://ftpmaster.internal/ubuntu noble/main s390x dh-autoreconf all 20 [16.1 kB] 419s Get:34 http://ftpmaster.internal/ubuntu noble/main s390x libarchive-zip-perl all 1.68-1 [90.2 kB] 419s Get:35 http://ftpmaster.internal/ubuntu noble/main s390x libsub-override-perl all 0.10-1 [10.0 kB] 419s Get:36 http://ftpmaster.internal/ubuntu noble/main s390x libfile-stripnondeterminism-perl all 1.13.1-1 [18.1 kB] 419s Get:37 http://ftpmaster.internal/ubuntu noble/main s390x dh-strip-nondeterminism all 1.13.1-1 [5362 B] 419s Get:38 http://ftpmaster.internal/ubuntu noble-proposed/main s390x debugedit s390x 1:5.0-5build1 [50.5 kB] 419s Get:39 http://ftpmaster.internal/ubuntu noble-proposed/main s390x dwz s390x 0.15-1build5 [122 kB] 419s Get:40 http://ftpmaster.internal/ubuntu noble/main s390x gettext s390x 0.21-14ubuntu1 [917 kB] 419s Get:41 http://ftpmaster.internal/ubuntu noble/main s390x intltool-debian all 0.35.0+20060710.6 [23.2 kB] 419s Get:42 http://ftpmaster.internal/ubuntu noble/main s390x po-debconf all 1.0.21+nmu1 [233 kB] 419s Get:43 http://ftpmaster.internal/ubuntu noble-proposed/main s390x debhelper all 13.14.1ubuntu5 [869 kB] 419s Get:44 http://ftpmaster.internal/ubuntu noble/universe s390x dh-python all 6.20231223ubuntu2 [111 kB] 419s Get:45 http://ftpmaster.internal/ubuntu noble/universe s390x iconx s390x 9.4.3-7ubuntu1 [161 kB] 419s Get:46 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libexpat1-dev s390x 2.6.1-2 [149 kB] 419s Get:47 http://ftpmaster.internal/ubuntu noble/main s390x libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 419s Get:48 http://ftpmaster.internal/ubuntu noble/main s390x libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 419s Get:49 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libjs-sphinxdoc all 7.2.6-6 [149 kB] 419s Get:50 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpython3.12t64 s390x 3.12.2-4build3 [2529 kB] 419s Get:51 http://ftpmaster.internal/ubuntu noble-proposed/main s390x zlib1g-dev s390x 1:1.3.dfsg-3.1ubuntu1 [904 kB] 420s Get:52 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpython3.12-dev s390x 3.12.2-4build3 [5852 kB] 420s Get:53 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpython3-dev s390x 3.12.2-0ubuntu1 [10.1 kB] 420s Get:54 http://ftpmaster.internal/ubuntu noble-proposed/main s390x libpython3-all-dev s390x 3.12.2-0ubuntu1 [914 B] 420s Get:55 http://ftpmaster.internal/ubuntu noble/universe s390x pybuild-plugin-autopkgtest all 6.20231223ubuntu2 [1760 B] 420s Get:56 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-all s390x 3.12.2-0ubuntu1 [890 B] 420s Get:57 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3.12-dev s390x 3.12.2-4build3 [498 kB] 420s Get:58 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-dev s390x 3.12.2-0ubuntu1 [26.7 kB] 420s Get:59 http://ftpmaster.internal/ubuntu noble-proposed/main s390x python3-all-dev s390x 3.12.2-0ubuntu1 [910 B] 420s Get:60 http://ftpmaster.internal/ubuntu noble/universe s390x python3-iniconfig all 1.1.1-2 [6024 B] 420s Get:61 http://ftpmaster.internal/ubuntu noble/main s390x python3-packaging all 23.2-1 [40.6 kB] 420s Get:62 http://ftpmaster.internal/ubuntu noble/universe s390x python3-pluggy all 1.4.0-1 [20.4 kB] 420s Get:63 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x python3-pytest all 8.0.2-1 [248 kB] 420s Get:64 http://ftpmaster.internal/ubuntu noble/universe s390x tex-common all 6.18 [32.8 kB] 420s Get:65 http://ftpmaster.internal/ubuntu noble/universe s390x noweb s390x 2.12-4 [655 kB] 421s Fetched 65.7 MB in 5s (13.0 MB/s) 421s Selecting previously unselected package gcc-13-base:s390x. 421s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 82421 files and directories currently installed.) 421s Preparing to unpack .../00-gcc-13-base_13.2.0-21ubuntu1_s390x.deb ... 421s Unpacking gcc-13-base:s390x (13.2.0-21ubuntu1) ... 421s Selecting previously unselected package m4. 421s Preparing to unpack .../01-m4_1.4.19-4_s390x.deb ... 421s Unpacking m4 (1.4.19-4) ... 421s Selecting previously unselected package autoconf. 421s Preparing to unpack .../02-autoconf_2.71-3_all.deb ... 421s Unpacking autoconf (2.71-3) ... 421s Selecting previously unselected package autotools-dev. 421s Preparing to unpack .../03-autotools-dev_20220109.1_all.deb ... 421s Unpacking autotools-dev (20220109.1) ... 421s Selecting previously unselected package automake. 421s Preparing to unpack .../04-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 421s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 421s Selecting previously unselected package autopoint. 421s Preparing to unpack .../05-autopoint_0.21-14ubuntu1_all.deb ... 421s Unpacking autopoint (0.21-14ubuntu1) ... 421s Selecting previously unselected package libisl23:s390x. 421s Preparing to unpack .../06-libisl23_0.26-3_s390x.deb ... 421s Unpacking libisl23:s390x (0.26-3) ... 421s Selecting previously unselected package libmpc3:s390x. 421s Preparing to unpack .../07-libmpc3_1.3.1-1_s390x.deb ... 421s Unpacking libmpc3:s390x (1.3.1-1) ... 421s Selecting previously unselected package cpp-13-s390x-linux-gnu. 421s Preparing to unpack .../08-cpp-13-s390x-linux-gnu_13.2.0-21ubuntu1_s390x.deb ... 421s Unpacking cpp-13-s390x-linux-gnu (13.2.0-21ubuntu1) ... 422s Selecting previously unselected package cpp-13. 422s Preparing to unpack .../09-cpp-13_13.2.0-21ubuntu1_s390x.deb ... 422s Unpacking cpp-13 (13.2.0-21ubuntu1) ... 422s Selecting previously unselected package cpp-s390x-linux-gnu. 422s Preparing to unpack .../10-cpp-s390x-linux-gnu_4%3a13.2.0-7ubuntu1_s390x.deb ... 422s Unpacking cpp-s390x-linux-gnu (4:13.2.0-7ubuntu1) ... 422s Selecting previously unselected package cpp. 422s Preparing to unpack .../11-cpp_4%3a13.2.0-7ubuntu1_s390x.deb ... 422s Unpacking cpp (4:13.2.0-7ubuntu1) ... 422s Selecting previously unselected package libcc1-0:s390x. 422s Preparing to unpack .../12-libcc1-0_14-20240315-1ubuntu1_s390x.deb ... 422s Unpacking libcc1-0:s390x (14-20240315-1ubuntu1) ... 422s Selecting previously unselected package libgomp1:s390x. 422s Preparing to unpack .../13-libgomp1_14-20240315-1ubuntu1_s390x.deb ... 422s Unpacking libgomp1:s390x (14-20240315-1ubuntu1) ... 422s Selecting previously unselected package libitm1:s390x. 422s Preparing to unpack .../14-libitm1_14-20240315-1ubuntu1_s390x.deb ... 422s Unpacking libitm1:s390x (14-20240315-1ubuntu1) ... 422s Selecting previously unselected package libatomic1:s390x. 422s Preparing to unpack .../15-libatomic1_14-20240315-1ubuntu1_s390x.deb ... 422s Unpacking libatomic1:s390x (14-20240315-1ubuntu1) ... 422s Selecting previously unselected package libasan8:s390x. 422s Preparing to unpack .../16-libasan8_14-20240315-1ubuntu1_s390x.deb ... 422s Unpacking libasan8:s390x (14-20240315-1ubuntu1) ... 422s Selecting previously unselected package libubsan1:s390x. 422s Preparing to unpack .../17-libubsan1_14-20240315-1ubuntu1_s390x.deb ... 422s Unpacking libubsan1:s390x (14-20240315-1ubuntu1) ... 422s Selecting previously unselected package libgcc-13-dev:s390x. 422s Preparing to unpack .../18-libgcc-13-dev_13.2.0-21ubuntu1_s390x.deb ... 422s Unpacking libgcc-13-dev:s390x (13.2.0-21ubuntu1) ... 422s Selecting previously unselected package gcc-13-s390x-linux-gnu. 422s Preparing to unpack .../19-gcc-13-s390x-linux-gnu_13.2.0-21ubuntu1_s390x.deb ... 422s Unpacking gcc-13-s390x-linux-gnu (13.2.0-21ubuntu1) ... 423s Selecting previously unselected package gcc-13. 423s Preparing to unpack .../20-gcc-13_13.2.0-21ubuntu1_s390x.deb ... 423s Unpacking gcc-13 (13.2.0-21ubuntu1) ... 423s Selecting previously unselected package gcc-s390x-linux-gnu. 423s Preparing to unpack .../21-gcc-s390x-linux-gnu_4%3a13.2.0-7ubuntu1_s390x.deb ... 423s Unpacking gcc-s390x-linux-gnu (4:13.2.0-7ubuntu1) ... 423s Selecting previously unselected package gcc. 423s Preparing to unpack .../22-gcc_4%3a13.2.0-7ubuntu1_s390x.deb ... 423s Unpacking gcc (4:13.2.0-7ubuntu1) ... 423s Selecting previously unselected package libstdc++-13-dev:s390x. 423s Preparing to unpack .../23-libstdc++-13-dev_13.2.0-21ubuntu1_s390x.deb ... 423s Unpacking libstdc++-13-dev:s390x (13.2.0-21ubuntu1) ... 423s Selecting previously unselected package g++-13-s390x-linux-gnu. 423s Preparing to unpack .../24-g++-13-s390x-linux-gnu_13.2.0-21ubuntu1_s390x.deb ... 423s Unpacking g++-13-s390x-linux-gnu (13.2.0-21ubuntu1) ... 424s Selecting previously unselected package g++-13. 424s Preparing to unpack .../25-g++-13_13.2.0-21ubuntu1_s390x.deb ... 424s Unpacking g++-13 (13.2.0-21ubuntu1) ... 424s Selecting previously unselected package g++-s390x-linux-gnu. 424s Preparing to unpack .../26-g++-s390x-linux-gnu_4%3a13.2.0-7ubuntu1_s390x.deb ... 424s Unpacking g++-s390x-linux-gnu (4:13.2.0-7ubuntu1) ... 424s Selecting previously unselected package g++. 424s Preparing to unpack .../27-g++_4%3a13.2.0-7ubuntu1_s390x.deb ... 424s Unpacking g++ (4:13.2.0-7ubuntu1) ... 424s Selecting previously unselected package build-essential. 424s Preparing to unpack .../28-build-essential_12.10ubuntu1_s390x.deb ... 424s Unpacking build-essential (12.10ubuntu1) ... 424s Selecting previously unselected package libdebhelper-perl. 424s Preparing to unpack .../29-libdebhelper-perl_13.14.1ubuntu5_all.deb ... 424s Unpacking libdebhelper-perl (13.14.1ubuntu5) ... 424s Selecting previously unselected package libtool. 424s Preparing to unpack .../30-libtool_2.4.7-7_all.deb ... 424s Unpacking libtool (2.4.7-7) ... 424s Selecting previously unselected package dh-autoreconf. 424s Preparing to unpack .../31-dh-autoreconf_20_all.deb ... 424s Unpacking dh-autoreconf (20) ... 424s Selecting previously unselected package libarchive-zip-perl. 424s Preparing to unpack .../32-libarchive-zip-perl_1.68-1_all.deb ... 424s Unpacking libarchive-zip-perl (1.68-1) ... 424s Selecting previously unselected package libsub-override-perl. 424s Preparing to unpack .../33-libsub-override-perl_0.10-1_all.deb ... 424s Unpacking libsub-override-perl (0.10-1) ... 424s Selecting previously unselected package libfile-stripnondeterminism-perl. 424s Preparing to unpack .../34-libfile-stripnondeterminism-perl_1.13.1-1_all.deb ... 424s Unpacking libfile-stripnondeterminism-perl (1.13.1-1) ... 424s Selecting previously unselected package dh-strip-nondeterminism. 424s Preparing to unpack .../35-dh-strip-nondeterminism_1.13.1-1_all.deb ... 424s Unpacking dh-strip-nondeterminism (1.13.1-1) ... 424s Selecting previously unselected package debugedit. 424s Preparing to unpack .../36-debugedit_1%3a5.0-5build1_s390x.deb ... 424s Unpacking debugedit (1:5.0-5build1) ... 424s Selecting previously unselected package dwz. 424s Preparing to unpack .../37-dwz_0.15-1build5_s390x.deb ... 424s Unpacking dwz (0.15-1build5) ... 424s Selecting previously unselected package gettext. 424s Preparing to unpack .../38-gettext_0.21-14ubuntu1_s390x.deb ... 424s Unpacking gettext (0.21-14ubuntu1) ... 424s Selecting previously unselected package intltool-debian. 424s Preparing to unpack .../39-intltool-debian_0.35.0+20060710.6_all.deb ... 424s Unpacking intltool-debian (0.35.0+20060710.6) ... 424s Selecting previously unselected package po-debconf. 424s Preparing to unpack .../40-po-debconf_1.0.21+nmu1_all.deb ... 424s Unpacking po-debconf (1.0.21+nmu1) ... 424s Selecting previously unselected package debhelper. 424s Preparing to unpack .../41-debhelper_13.14.1ubuntu5_all.deb ... 424s Unpacking debhelper (13.14.1ubuntu5) ... 424s Selecting previously unselected package dh-python. 424s Preparing to unpack .../42-dh-python_6.20231223ubuntu2_all.deb ... 424s Unpacking dh-python (6.20231223ubuntu2) ... 424s Selecting previously unselected package iconx. 424s Preparing to unpack .../43-iconx_9.4.3-7ubuntu1_s390x.deb ... 424s Unpacking iconx (9.4.3-7ubuntu1) ... 424s Selecting previously unselected package libexpat1-dev:s390x. 424s Preparing to unpack .../44-libexpat1-dev_2.6.1-2_s390x.deb ... 424s Unpacking libexpat1-dev:s390x (2.6.1-2) ... 424s Selecting previously unselected package libjs-jquery. 424s Preparing to unpack .../45-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 424s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 425s Selecting previously unselected package libjs-underscore. 425s Preparing to unpack .../46-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 425s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 425s Selecting previously unselected package libjs-sphinxdoc. 425s Preparing to unpack .../47-libjs-sphinxdoc_7.2.6-6_all.deb ... 425s Unpacking libjs-sphinxdoc (7.2.6-6) ... 425s Selecting previously unselected package libpython3.12t64:s390x. 425s Preparing to unpack .../48-libpython3.12t64_3.12.2-4build3_s390x.deb ... 425s Unpacking libpython3.12t64:s390x (3.12.2-4build3) ... 425s Selecting previously unselected package zlib1g-dev:s390x. 425s Preparing to unpack .../49-zlib1g-dev_1%3a1.3.dfsg-3.1ubuntu1_s390x.deb ... 425s Unpacking zlib1g-dev:s390x (1:1.3.dfsg-3.1ubuntu1) ... 425s Selecting previously unselected package libpython3.12-dev:s390x. 425s Preparing to unpack .../50-libpython3.12-dev_3.12.2-4build3_s390x.deb ... 425s Unpacking libpython3.12-dev:s390x (3.12.2-4build3) ... 425s Selecting previously unselected package libpython3-dev:s390x. 425s Preparing to unpack .../51-libpython3-dev_3.12.2-0ubuntu1_s390x.deb ... 425s Unpacking libpython3-dev:s390x (3.12.2-0ubuntu1) ... 425s Selecting previously unselected package libpython3-all-dev:s390x. 425s Preparing to unpack .../52-libpython3-all-dev_3.12.2-0ubuntu1_s390x.deb ... 425s Unpacking libpython3-all-dev:s390x (3.12.2-0ubuntu1) ... 425s Selecting previously unselected package pybuild-plugin-autopkgtest. 425s Preparing to unpack .../53-pybuild-plugin-autopkgtest_6.20231223ubuntu2_all.deb ... 425s Unpacking pybuild-plugin-autopkgtest (6.20231223ubuntu2) ... 425s Selecting previously unselected package python3-all. 425s Preparing to unpack .../54-python3-all_3.12.2-0ubuntu1_s390x.deb ... 425s Unpacking python3-all (3.12.2-0ubuntu1) ... 425s Selecting previously unselected package python3.12-dev. 425s Preparing to unpack .../55-python3.12-dev_3.12.2-4build3_s390x.deb ... 425s Unpacking python3.12-dev (3.12.2-4build3) ... 425s Selecting previously unselected package python3-dev. 425s Preparing to unpack .../56-python3-dev_3.12.2-0ubuntu1_s390x.deb ... 425s Unpacking python3-dev (3.12.2-0ubuntu1) ... 425s Selecting previously unselected package python3-all-dev. 425s Preparing to unpack .../57-python3-all-dev_3.12.2-0ubuntu1_s390x.deb ... 425s Unpacking python3-all-dev (3.12.2-0ubuntu1) ... 425s Selecting previously unselected package python3-iniconfig. 425s Preparing to unpack .../58-python3-iniconfig_1.1.1-2_all.deb ... 425s Unpacking python3-iniconfig (1.1.1-2) ... 425s Selecting previously unselected package python3-packaging. 425s Preparing to unpack .../59-python3-packaging_23.2-1_all.deb ... 425s Unpacking python3-packaging (23.2-1) ... 425s Selecting previously unselected package python3-pluggy. 425s Preparing to unpack .../60-python3-pluggy_1.4.0-1_all.deb ... 425s Unpacking python3-pluggy (1.4.0-1) ... 425s Selecting previously unselected package python3-pytest. 425s Preparing to unpack .../61-python3-pytest_8.0.2-1_all.deb ... 425s Unpacking python3-pytest (8.0.2-1) ... 425s Selecting previously unselected package tex-common. 425s Preparing to unpack .../62-tex-common_6.18_all.deb ... 425s Unpacking tex-common (6.18) ... 425s Selecting previously unselected package noweb. 425s Preparing to unpack .../63-noweb_2.12-4_s390x.deb ... 425s Unpacking noweb (2.12-4) ... 425s Selecting previously unselected package autopkgtest-satdep. 425s Preparing to unpack .../64-2-autopkgtest-satdep.deb ... 425s Unpacking autopkgtest-satdep (0) ... 425s Setting up dh-python (6.20231223ubuntu2) ... 426s Setting up python3-iniconfig (1.1.1-2) ... 426s Setting up libarchive-zip-perl (1.68-1) ... 426s Setting up libdebhelper-perl (13.14.1ubuntu5) ... 426s Setting up m4 (1.4.19-4) ... 426s Setting up python3-all (3.12.2-0ubuntu1) ... 426s Setting up libgomp1:s390x (14-20240315-1ubuntu1) ... 426s Setting up libpython3.12t64:s390x (3.12.2-4build3) ... 426s Setting up tex-common (6.18) ... 426s update-language: texlive-base not installed and configured, doing nothing! 426s Setting up autotools-dev (20220109.1) ... 426s Setting up python3-packaging (23.2-1) ... 426s Setting up gcc-13-base:s390x (13.2.0-21ubuntu1) ... 426s Setting up libexpat1-dev:s390x (2.6.1-2) ... 426s Setting up libmpc3:s390x (1.3.1-1) ... 426s Setting up libatomic1:s390x (14-20240315-1ubuntu1) ... 426s Setting up autopoint (0.21-14ubuntu1) ... 426s Setting up autoconf (2.71-3) ... 426s Setting up python3-pluggy (1.4.0-1) ... 426s Setting up libubsan1:s390x (14-20240315-1ubuntu1) ... 426s Setting up zlib1g-dev:s390x (1:1.3.dfsg-3.1ubuntu1) ... 426s Setting up dwz (0.15-1build5) ... 426s Setting up libasan8:s390x (14-20240315-1ubuntu1) ... 426s Setting up debugedit (1:5.0-5build1) ... 426s Setting up libsub-override-perl (0.10-1) ... 426s Setting up iconx (9.4.3-7ubuntu1) ... 426s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 426s Setting up libisl23:s390x (0.26-3) ... 426s Setting up noweb (2.12-4) ... 426s Setting up libcc1-0:s390x (14-20240315-1ubuntu1) ... 426s Setting up libitm1:s390x (14-20240315-1ubuntu1) ... 426s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 426s Setting up automake (1:1.16.5-1.3ubuntu1) ... 426s update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode 426s Setting up libfile-stripnondeterminism-perl (1.13.1-1) ... 426s Setting up gettext (0.21-14ubuntu1) ... 426s Setting up python3-pytest (8.0.2-1) ... 427s Setting up libpython3.12-dev:s390x (3.12.2-4build3) ... 427s Setting up intltool-debian (0.35.0+20060710.6) ... 427s Setting up cpp-13-s390x-linux-gnu (13.2.0-21ubuntu1) ... 427s Setting up python3.12-dev (3.12.2-4build3) ... 427s Setting up libjs-sphinxdoc (7.2.6-6) ... 427s Setting up dh-strip-nondeterminism (1.13.1-1) ... 427s Setting up libgcc-13-dev:s390x (13.2.0-21ubuntu1) ... 427s Setting up libstdc++-13-dev:s390x (13.2.0-21ubuntu1) ... 427s Setting up libpython3-dev:s390x (3.12.2-0ubuntu1) ... 427s Setting up cpp-13 (13.2.0-21ubuntu1) ... 427s Setting up cpp-s390x-linux-gnu (4:13.2.0-7ubuntu1) ... 427s Setting up po-debconf (1.0.21+nmu1) ... 427s Setting up gcc-13-s390x-linux-gnu (13.2.0-21ubuntu1) ... 427s Setting up gcc-s390x-linux-gnu (4:13.2.0-7ubuntu1) ... 427s Setting up libpython3-all-dev:s390x (3.12.2-0ubuntu1) ... 427s Setting up g++-13-s390x-linux-gnu (13.2.0-21ubuntu1) ... 427s Setting up python3-dev (3.12.2-0ubuntu1) ... 427s Setting up gcc-13 (13.2.0-21ubuntu1) ... 427s Setting up cpp (4:13.2.0-7ubuntu1) ... 427s Setting up python3-all-dev (3.12.2-0ubuntu1) ... 427s Setting up g++-13 (13.2.0-21ubuntu1) ... 427s Setting up libtool (2.4.7-7) ... 427s Setting up g++-s390x-linux-gnu (4:13.2.0-7ubuntu1) ... 427s Setting up gcc (4:13.2.0-7ubuntu1) ... 427s Setting up dh-autoreconf (20) ... 427s Setting up g++ (4:13.2.0-7ubuntu1) ... 427s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 427s Setting up build-essential (12.10ubuntu1) ... 427s Setting up debhelper (13.14.1ubuntu5) ... 427s Setting up pybuild-plugin-autopkgtest (6.20231223ubuntu2) ... 427s Setting up autopkgtest-satdep (0) ... 427s Processing triggers for man-db (2.12.0-3build4) ... 429s Processing triggers for install-info (7.1-3build1) ... 429s Processing triggers for libc-bin (2.39-0ubuntu6) ... 432s (Reading database ... 85395 files and directories currently installed.) 432s Removing autopkgtest-satdep (0) ... 433s autopkgtest [01:13:27]: test pybuild-autopkgtest: pybuild-autopkgtest 433s autopkgtest [01:13:27]: test pybuild-autopkgtest: [----------------------- 433s pybuild-autopkgtest 433s I: pybuild base:305: cd /tmp/autopkgtest.zYP9Ni/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 434s ============================= test session starts ============================== 434s platform linux -- Python 3.12.2, pytest-8.0.2, pluggy-1.4.0 -- /usr/bin/python3.12 434s cachedir: .pytest_cache 434s rootdir: /tmp/autopkgtest.zYP9Ni/autopkgtest_tmp/build 434s collecting ... collected 182 items 434s 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 434s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 434s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 434s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 434s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 434s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 434s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 434s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 434s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 434s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 434s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 434s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 434s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 434s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 434s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 434s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 434s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 434s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 434s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 434s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 434s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 434s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 434s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 434s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 434s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 434s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 434s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 434s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 434s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 434s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 434s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 434s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 434s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 434s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 434s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 434s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 434s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 434s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 434s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 434s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 434s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 434s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 434s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 434s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 434s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 434s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 434s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 434s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 434s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 434s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 434s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 434s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 434s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 434s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 434s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 434s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 434s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 434s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 434s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 434s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 434s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 434s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 434s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 434s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 434s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 434s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 434s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 434s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 434s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 434s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 434s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 434s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 434s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 434s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 434s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 434s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 434s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 434s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 434s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 434s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 434s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 434s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 434s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 434s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 434s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 434s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 434s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 434s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 434s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 434s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 434s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 434s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 434s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 434s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 434s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 440s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 447s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 453s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 453s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 453s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 453s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 454s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 454s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 454s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 454s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 454s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 455s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 455s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 455s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 455s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 455s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 456s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 456s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 456s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 456s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 457s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 457s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 457s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 457s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 457s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 457s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 457s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 457s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 458s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 459s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 460s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 460s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 461s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 462s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 462s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 463s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 464s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 465s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 465s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 466s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 467s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 467s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 468s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 468s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 471s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 476s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 479s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 482s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 486s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 490s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 493s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 496s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 500s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 503s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 507s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 510s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 514s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 514s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 518s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 521s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 525s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 530s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 534s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 538s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 541s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 545s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 549s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 554s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 558s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 562s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 565s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 568s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 571s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 571s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 571s 571s =============================== warnings summary =============================== 571s TestPyCIFRW.py: 18 warnings 571s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 571s 571s TestPyCIFRW.py: 10196 warnings 571s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 571s return numpy.matrix(input_arg),True 571s 571s TestPyCIFRW.py: 4975 warnings 571s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 571s return matrix(data, dtype=dtype, copy=False) 571s 571s TestPyCIFRW.py: 20 warnings 571s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 571s 571s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 571s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 137.93s (0:02:17) ===== 572s autopkgtest [01:15:46]: test pybuild-autopkgtest: -----------------------] 573s autopkgtest [01:15:47]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 573s pybuild-autopkgtest PASS 573s autopkgtest [01:15:47]: @@@@@@@@@@@@@@@@@@@@ summary 573s command1 PASS 573s pybuild-autopkgtest PASS 590s Creating nova instance adt-noble-s390x-pycifrw-20240327-010614-juju-7f2275-prod-proposed-migration-environment-3-0817833a-4e17-4f39-a798-767137d9011e from image adt/ubuntu-noble-s390x-server-20240325.img (UUID a4181172-1894-4b11-a82f-9fa892392515)...