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

diff test-data/AMS_Cu.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/AMS_Cu.cif	Mon Mar 04 11:43:32 2024 +0000
@@ -0,0 +1,227 @@
+data_global
+_chemical_name_mineral 'Copper'
+loop_
+_publ_author_name
+'Wyckoff R W G'
+_journal_name_full 'Crystal Structures'
+_journal_volume 1 
+_journal_year 1963
+_journal_page_first 7
+_journal_page_last 83
+_publ_section_title
+;
+ Second edition. Interscience Publishers, New York, New York
+ Cubic closest packed, ccp, structure
+;
+_database_code_amcsd 0011145
+_chemical_formula_sum 'Cu'
+_cell_length_a 3.61496
+_cell_length_b 3.61496
+_cell_length_c 3.61496
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 47.240
+_exptl_crystal_density_diffrn      8.935
+_symmetry_space_group_name_H-M 'F m 3 m'
+loop_
+_space_group_symop_operation_xyz
+  'x,y,z'
+  'x,1/2+y,1/2+z'
+  '1/2+x,y,1/2+z'
+  '1/2+x,1/2+y,z'
+  'z,-x,y'
+  'z,1/2-x,1/2+y'
+  '1/2+z,-x,1/2+y'
+  '1/2+z,1/2-x,y'
+  '-y,z,-x'
+  '-y,1/2+z,1/2-x'
+  '1/2-y,z,1/2-x'
+  '1/2-y,1/2+z,-x'
+  'x,-y,z'
+  'x,1/2-y,1/2+z'
+  '1/2+x,-y,1/2+z'
+  '1/2+x,1/2-y,z'
+  '-z,x,-y'
+  '-z,1/2+x,1/2-y'
+  '1/2-z,x,1/2-y'
+  '1/2-z,1/2+x,-y'
+  'y,-z,x'
+  'y,1/2-z,1/2+x'
+  '1/2+y,-z,1/2+x'
+  '1/2+y,1/2-z,x'
+  '-x,y,-z'
+  '-x,1/2+y,1/2-z'
+  '1/2-x,y,1/2-z'
+  '1/2-x,1/2+y,-z'
+  'x,-z,-y'
+  'x,1/2-z,1/2-y'
+  '1/2+x,-z,1/2-y'
+  '1/2+x,1/2-z,-y'
+  '-z,y,x'
+  '-z,1/2+y,1/2+x'
+  '1/2-z,y,1/2+x'
+  '1/2-z,1/2+y,x'
+  'y,-x,-z'
+  'y,1/2-x,1/2-z'
+  '1/2+y,-x,1/2-z'
+  '1/2+y,1/2-x,-z'
+  '-x,z,y'
+  '-x,1/2+z,1/2+y'
+  '1/2-x,z,1/2+y'
+  '1/2-x,1/2+z,y'
+  'z,-y,-x'
+  'z,1/2-y,1/2-x'
+  '1/2+z,-y,1/2-x'
+  '1/2+z,1/2-y,-x'
+  '-y,x,z'
+  '-y,1/2+x,1/2+z'
+  '1/2-y,x,1/2+z'
+  '1/2-y,1/2+x,z'
+  'x,z,y'
+  'x,1/2+z,1/2+y'
+  '1/2+x,z,1/2+y'
+  '1/2+x,1/2+z,y'
+  '-z,-y,-x'
+  '-z,1/2-y,1/2-x'
+  '1/2-z,-y,1/2-x'
+  '1/2-z,1/2-y,-x'
+  'y,x,z'
+  'y,1/2+x,1/2+z'
+  '1/2+y,x,1/2+z'
+  '1/2+y,1/2+x,z'
+  '-x,-z,-y'
+  '-x,1/2-z,1/2-y'
+  '1/2-x,-z,1/2-y'
+  '1/2-x,1/2-z,-y'
+  'z,y,x'
+  'z,1/2+y,1/2+x'
+  '1/2+z,y,1/2+x'
+  '1/2+z,1/2+y,x'
+  '-y,-x,-z'
+  '-y,1/2-x,1/2-z'
+  '1/2-y,-x,1/2-z'
+  '1/2-y,1/2-x,-z'
+  'z,x,-y'
+  'z,1/2+x,1/2-y'
+  '1/2+z,x,1/2-y'
+  '1/2+z,1/2+x,-y'
+  '-y,-z,x'
+  '-y,1/2-z,1/2+x'
+  '1/2-y,-z,1/2+x'
+  '1/2-y,1/2-z,x'
+  'x,y,-z'
+  'x,1/2+y,1/2-z'
+  '1/2+x,y,1/2-z'
+  '1/2+x,1/2+y,-z'
+  '-z,-x,y'
+  '-z,1/2-x,1/2+y'
+  '1/2-z,-x,1/2+y'
+  '1/2-z,1/2-x,y'
+  'y,z,-x'
+  'y,1/2+z,1/2-x'
+  '1/2+y,z,1/2-x'
+  '1/2+y,1/2+z,-x'
+  '-x,-y,z'
+  '-x,1/2-y,1/2+z'
+  '1/2-x,-y,1/2+z'
+  '1/2-x,1/2-y,z'
+  '-z,x,y'
+  '-z,1/2+x,1/2+y'
+  '1/2-z,x,1/2+y'
+  '1/2-z,1/2+x,y'
+  'y,-z,-x'
+  'y,1/2-z,1/2-x'
+  '1/2+y,-z,1/2-x'
+  '1/2+y,1/2-z,-x'
+  '-x,y,z'
+  '-x,1/2+y,1/2+z'
+  '1/2-x,y,1/2+z'
+  '1/2-x,1/2+y,z'
+  'z,-x,-y'
+  'z,1/2-x,1/2-y'
+  '1/2+z,-x,1/2-y'
+  '1/2+z,1/2-x,-y'
+  '-y,z,x'
+  '-y,1/2+z,1/2+x'
+  '1/2-y,z,1/2+x'
+  '1/2-y,1/2+z,x'
+  'x,-y,-z'
+  'x,1/2-y,1/2-z'
+  '1/2+x,-y,1/2-z'
+  '1/2+x,1/2-y,-z'
+  '-x,z,-y'
+  '-x,1/2+z,1/2-y'
+  '1/2-x,z,1/2-y'
+  '1/2-x,1/2+z,-y'
+  'z,-y,x'
+  'z,1/2-y,1/2+x'
+  '1/2+z,-y,1/2+x'
+  '1/2+z,1/2-y,x'
+  '-y,x,-z'
+  '-y,1/2+x,1/2-z'
+  '1/2-y,x,1/2-z'
+  '1/2-y,1/2+x,-z'
+  'x,-z,y'
+  'x,1/2-z,1/2+y'
+  '1/2+x,-z,1/2+y'
+  '1/2+x,1/2-z,y'
+  '-z,y,-x'
+  '-z,1/2+y,1/2-x'
+  '1/2-z,y,1/2-x'
+  '1/2-z,1/2+y,-x'
+  'y,-x,z'
+  'y,1/2-x,1/2+z'
+  '1/2+y,-x,1/2+z'
+  '1/2+y,1/2-x,z'
+  '-x,-z,y'
+  '-x,1/2-z,1/2+y'
+  '1/2-x,-z,1/2+y'
+  '1/2-x,1/2-z,y'
+  'z,y,-x'
+  'z,1/2+y,1/2-x'
+  '1/2+z,y,1/2-x'
+  '1/2+z,1/2+y,-x'
+  '-y,-x,z'
+  '-y,1/2-x,1/2+z'
+  '1/2-y,-x,1/2+z'
+  '1/2-y,1/2-x,z'
+  'x,z,-y'
+  'x,1/2+z,1/2-y'
+  '1/2+x,z,1/2-y'
+  '1/2+x,1/2+z,-y'
+  '-z,-y,x'
+  '-z,1/2-y,1/2+x'
+  '1/2-z,-y,1/2+x'
+  '1/2-z,1/2-y,x'
+  'y,x,-z'
+  'y,1/2+x,1/2-z'
+  '1/2+y,x,1/2-z'
+  '1/2+y,1/2+x,-z'
+  '-z,-x,-y'
+  '-z,1/2-x,1/2-y'
+  '1/2-z,-x,1/2-y'
+  '1/2-z,1/2-x,-y'
+  'y,z,x'
+  'y,1/2+z,1/2+x'
+  '1/2+y,z,1/2+x'
+  '1/2+y,1/2+z,x'
+  '-x,-y,-z'
+  '-x,1/2-y,1/2-z'
+  '1/2-x,-y,1/2-z'
+  '1/2-x,1/2-y,-z'
+  'z,x,y'
+  'z,1/2+x,1/2+y'
+  '1/2+z,x,1/2+y'
+  '1/2+z,1/2+x,y'
+  '-y,-z,-x'
+  '-y,1/2-z,1/2-x'
+  '1/2-y,-z,1/2-x'
+  '1/2-y,1/2-z,-x'
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+Cu   0.00000   0.00000   0.00000
+