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

comparison test-data/allpos.cif @ 4:ec5f6b22417c draft

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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
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3:523d44fcd03f 4:ec5f6b22417c
1 data_image0
2 _chemical_formula_structural Si8H16
3 _chemical_formula_sum "Si8 H16"
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
34 H H1 1.0 0.57076 0.55554 0.54685 1.0000
35 H H2 1.0 0.76160 0.49042 0.71579 1.0000
36 H H3 1.0 0.52895 0.55811 0.19532 1.0000
37 H H4 1.0 0.45647 0.50019 0.91533 1.0000
38 H H5 1.0 0.33904 0.23846 0.12498 1.0000
39 H H6 1.0 0.12969 0.30382 0.24951 1.0000
40 H H7 1.0 0.53454 0.83190 0.57965 1.0000
41 H H8 1.0 0.73813 0.41750 0.43062 1.0000
42 H H9 1.0 0.39336 0.30790 0.49537 1.0000
43 H H10 1.0 0.61534 0.16096 0.48236 1.0000
44 H H11 1.0 0.84582 0.69955 0.84752 1.0000
45 H H12 1.0 0.51663 0.35868 0.30999 1.0000
46 H H13 1.0 0.39753 0.39163 0.71450 1.0000
47 H H14 1.0 0.32981 0.52653 0.50166 1.0000
48 H H15 1.0 0.25629 0.10227 0.27807 1.0000
49 H H16 1.0 0.59376 0.65126 0.75926 1.0000