Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
comparison test-data/Si.cif @ 4:ec5f6b22417c draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 18 Jul 2023 13:27:15 +0000 |
| parents | |
| children |
comparison
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| 3:523d44fcd03f | 4:ec5f6b22417c |
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| 1 data_image0 | |
| 2 _chemical_formula_structural Si8 | |
| 3 _chemical_formula_sum "Si8" | |
| 4 _cell_length_a 5.47545 | |
| 5 _cell_length_b 5.47545 | |
| 6 _cell_length_c 5.47545 | |
| 7 _cell_angle_alpha 90 | |
| 8 _cell_angle_beta 90 | |
| 9 _cell_angle_gamma 90 | |
| 10 | |
| 11 _space_group_name_H-M_alt "P 1" | |
| 12 _space_group_IT_number 1 | |
| 13 | |
| 14 loop_ | |
| 15 _space_group_symop_operation_xyz | |
| 16 'x, y, z' | |
| 17 | |
| 18 loop_ | |
| 19 _atom_site_type_symbol | |
| 20 _atom_site_label | |
| 21 _atom_site_symmetry_multiplicity | |
| 22 _atom_site_fract_x | |
| 23 _atom_site_fract_y | |
| 24 _atom_site_fract_z | |
| 25 _atom_site_occupancy | |
| 26 Si Si1 1.0 0.00000 0.00000 0.00000 1.0000 | |
| 27 Si Si2 1.0 0.75000 0.75000 0.25000 1.0000 | |
| 28 Si Si3 1.0 0.50000 0.00000 0.50000 1.0000 | |
| 29 Si Si4 1.0 0.75000 0.25000 0.75000 1.0000 | |
| 30 Si Si5 1.0 0.00000 0.50000 0.50000 1.0000 | |
| 31 Si Si6 1.0 0.25000 0.25000 0.25000 1.0000 | |
| 32 Si Si7 1.0 0.25000 0.75000 0.75000 1.0000 | |
| 33 Si Si8 1.0 0.50000 0.50000 0.00000 1.0000 |