Mercurial > repos > muon-spectroscopy-computational-project > larch_feff

diff test-data/1627088.cif @ 1:8ee2cc3374fe draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
author muon-spectroscopy-computational-project
date Mon, 04 Mar 2024 11:43:32 +0000
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/1627088.cif	Mon Mar 04 11:43:32 2024 +0000
@@ -0,0 +1,256 @@
+####################################################################### 
+# 
+# This file contains crystal structure data downloaded from the 
+# Cambridge Structural Database (CSD) hosted by the Cambridge 
+# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
+# 
+# Please note that these data are only for research purposes or private use.
+# For detailed information please see under Terms & Conditions.
+# Full information about CCDC and FIZ Karlsruhe data access policies and 
+# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
+# 
+# Audit and citation data items may have been added by FIZ Karlsruhe. 
+# Please retain this information to preserve the provenance of 
+# this file and to allow appropriate attribution of the data. 
+# 
+#######################################################################
+
+data_64918-ICSD
+_database_code_depnum_ccdc_archive 'CCDC 1627088'
+loop_
+_citation_id
+_citation_doi
+_citation_year
+1 10.1103/PhysRev.17.571 1921
+_audit_update_record             
+;
+2022-01-11 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
+;
+_database_code_ICSD              64918
+_audit_creation_date             1998-06-26
+_chemical_name_common            Palladium
+_chemical_formula_structural     Pd
+_chemical_formula_sum            Pd1
+_chemical_name_structure_type    fcc(ccp)#Cu
+_exptl_crystal_density_diffrn    11.46
+_cell_length_a                   3.95
+_cell_length_b                   3.95
+_cell_length_c                   3.95
+_cell_angle_alpha                90.
+_cell_angle_beta                 90.
+_cell_angle_gamma                90.
+_cell_volume                     61.62
+_cell_formula_units_Z            4
+_space_group_name_H-M_alt        'F m -3 m'
+_space_group_IT_number           225
+loop_
+_space_group_symop_id
+_space_group_symop_operation_xyz
+1 'z, y, -x'
+2 'y, x, -z'
+3 'x, z, -y'
+4 'z, x, -y'
+5 'y, z, -x'
+6 'x, y, -z'
+7 'z, -y, x'
+8 'y, -x, z'
+9 'x, -z, y'
+10 'z, -x, y'
+11 'y, -z, x'
+12 'x, -y, z'
+13 '-z, y, x'
+14 '-y, x, z'
+15 '-x, z, y'
+16 '-z, x, y'
+17 '-y, z, x'
+18 '-x, y, z'
+19 '-z, -y, -x'
+20 '-y, -x, -z'
+21 '-x, -z, -y'
+22 '-z, -x, -y'
+23 '-y, -z, -x'
+24 '-x, -y, -z'
+25 '-z, -y, x'
+26 '-y, -x, z'
+27 '-x, -z, y'
+28 '-z, -x, y'
+29 '-y, -z, x'
+30 '-x, -y, z'
+31 '-z, y, -x'
+32 '-y, x, -z'
+33 '-x, z, -y'
+34 '-z, x, -y'
+35 '-y, z, -x'
+36 '-x, y, -z'
+37 'z, -y, -x'
+38 'y, -x, -z'
+39 'x, -z, -y'
+40 'z, -x, -y'
+41 'y, -z, -x'
+42 'x, -y, -z'
+43 'z, y, x'
+44 'y, x, z'
+45 'x, z, y'
+46 'z, x, y'
+47 'y, z, x'
+48 'x, y, z'
+49 'z, y+1/2, -x+1/2'
+50 'y, x+1/2, -z+1/2'
+51 'x, z+1/2, -y+1/2'
+52 'z, x+1/2, -y+1/2'
+53 'y, z+1/2, -x+1/2'
+54 'x, y+1/2, -z+1/2'
+55 'z, -y+1/2, x+1/2'
+56 'y, -x+1/2, z+1/2'
+57 'x, -z+1/2, y+1/2'
+58 'z, -x+1/2, y+1/2'
+59 'y, -z+1/2, x+1/2'
+60 'x, -y+1/2, z+1/2'
+61 '-z, y+1/2, x+1/2'
+62 '-y, x+1/2, z+1/2'
+63 '-x, z+1/2, y+1/2'
+64 '-z, x+1/2, y+1/2'
+65 '-y, z+1/2, x+1/2'
+66 '-x, y+1/2, z+1/2'
+67 '-z, -y+1/2, -x+1/2'
+68 '-y, -x+1/2, -z+1/2'
+69 '-x, -z+1/2, -y+1/2'
+70 '-z, -x+1/2, -y+1/2'
+71 '-y, -z+1/2, -x+1/2'
+72 '-x, -y+1/2, -z+1/2'
+73 '-z, -y+1/2, x+1/2'
+74 '-y, -x+1/2, z+1/2'
+75 '-x, -z+1/2, y+1/2'
+76 '-z, -x+1/2, y+1/2'
+77 '-y, -z+1/2, x+1/2'
+78 '-x, -y+1/2, z+1/2'
+79 '-z, y+1/2, -x+1/2'
+80 '-y, x+1/2, -z+1/2'
+81 '-x, z+1/2, -y+1/2'
+82 '-z, x+1/2, -y+1/2'
+83 '-y, z+1/2, -x+1/2'
+84 '-x, y+1/2, -z+1/2'
+85 'z, -y+1/2, -x+1/2'
+86 'y, -x+1/2, -z+1/2'
+87 'x, -z+1/2, -y+1/2'
+88 'z, -x+1/2, -y+1/2'
+89 'y, -z+1/2, -x+1/2'
+90 'x, -y+1/2, -z+1/2'
+91 'z, y+1/2, x+1/2'
+92 'y, x+1/2, z+1/2'
+93 'x, z+1/2, y+1/2'
+94 'z, x+1/2, y+1/2'
+95 'y, z+1/2, x+1/2'
+96 'x, y+1/2, z+1/2'
+97 'z+1/2, y, -x+1/2'
+98 'y+1/2, x, -z+1/2'
+99 'x+1/2, z, -y+1/2'
+100 'z+1/2, x, -y+1/2'
+101 'y+1/2, z, -x+1/2'
+102 'x+1/2, y, -z+1/2'
+103 'z+1/2, -y, x+1/2'
+104 'y+1/2, -x, z+1/2'
+105 'x+1/2, -z, y+1/2'
+106 'z+1/2, -x, y+1/2'
+107 'y+1/2, -z, x+1/2'
+108 'x+1/2, -y, z+1/2'
+109 '-z+1/2, y, x+1/2'
+110 '-y+1/2, x, z+1/2'
+111 '-x+1/2, z, y+1/2'
+112 '-z+1/2, x, y+1/2'
+113 '-y+1/2, z, x+1/2'
+114 '-x+1/2, y, z+1/2'
+115 '-z+1/2, -y, -x+1/2'
+116 '-y+1/2, -x, -z+1/2'
+117 '-x+1/2, -z, -y+1/2'
+118 '-z+1/2, -x, -y+1/2'
+119 '-y+1/2, -z, -x+1/2'
+120 '-x+1/2, -y, -z+1/2'
+121 '-z+1/2, -y, x+1/2'
+122 '-y+1/2, -x, z+1/2'
+123 '-x+1/2, -z, y+1/2'
+124 '-z+1/2, -x, y+1/2'
+125 '-y+1/2, -z, x+1/2'
+126 '-x+1/2, -y, z+1/2'
+127 '-z+1/2, y, -x+1/2'
+128 '-y+1/2, x, -z+1/2'
+129 '-x+1/2, z, -y+1/2'
+130 '-z+1/2, x, -y+1/2'
+131 '-y+1/2, z, -x+1/2'
+132 '-x+1/2, y, -z+1/2'
+133 'z+1/2, -y, -x+1/2'
+134 'y+1/2, -x, -z+1/2'
+135 'x+1/2, -z, -y+1/2'
+136 'z+1/2, -x, -y+1/2'
+137 'y+1/2, -z, -x+1/2'
+138 'x+1/2, -y, -z+1/2'
+139 'z+1/2, y, x+1/2'
+140 'y+1/2, x, z+1/2'
+141 'x+1/2, z, y+1/2'
+142 'z+1/2, x, y+1/2'
+143 'y+1/2, z, x+1/2'
+144 'x+1/2, y, z+1/2'
+145 'z+1/2, y+1/2, -x'
+146 'y+1/2, x+1/2, -z'
+147 'x+1/2, z+1/2, -y'
+148 'z+1/2, x+1/2, -y'
+149 'y+1/2, z+1/2, -x'
+150 'x+1/2, y+1/2, -z'
+151 'z+1/2, -y+1/2, x'
+152 'y+1/2, -x+1/2, z'
+153 'x+1/2, -z+1/2, y'
+154 'z+1/2, -x+1/2, y'
+155 'y+1/2, -z+1/2, x'
+156 'x+1/2, -y+1/2, z'
+157 '-z+1/2, y+1/2, x'
+158 '-y+1/2, x+1/2, z'
+159 '-x+1/2, z+1/2, y'
+160 '-z+1/2, x+1/2, y'
+161 '-y+1/2, z+1/2, x'
+162 '-x+1/2, y+1/2, z'
+163 '-z+1/2, -y+1/2, -x'
+164 '-y+1/2, -x+1/2, -z'
+165 '-x+1/2, -z+1/2, -y'
+166 '-z+1/2, -x+1/2, -y'
+167 '-y+1/2, -z+1/2, -x'
+168 '-x+1/2, -y+1/2, -z'
+169 '-z+1/2, -y+1/2, x'
+170 '-y+1/2, -x+1/2, z'
+171 '-x+1/2, -z+1/2, y'
+172 '-z+1/2, -x+1/2, y'
+173 '-y+1/2, -z+1/2, x'
+174 '-x+1/2, -y+1/2, z'
+175 '-z+1/2, y+1/2, -x'
+176 '-y+1/2, x+1/2, -z'
+177 '-x+1/2, z+1/2, -y'
+178 '-z+1/2, x+1/2, -y'
+179 '-y+1/2, z+1/2, -x'
+180 '-x+1/2, y+1/2, -z'
+181 'z+1/2, -y+1/2, -x'
+182 'y+1/2, -x+1/2, -z'
+183 'x+1/2, -z+1/2, -y'
+184 'z+1/2, -x+1/2, -y'
+185 'y+1/2, -z+1/2, -x'
+186 'x+1/2, -y+1/2, -z'
+187 'z+1/2, y+1/2, x'
+188 'y+1/2, x+1/2, z'
+189 'x+1/2, z+1/2, y'
+190 'z+1/2, x+1/2, y'
+191 'y+1/2, z+1/2, x'
+192 'x+1/2, y+1/2, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Pd0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+Pd1 Pd0+ 4 a 0 0 0 . 1.
+#End of TTdata_64918-ICSD