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structure_example.cif
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data_crystal
_cell_length_a 15.37400
_cell_length_b 15.37400
_cell_length_c 15.37400
_cell_angle_alpha 74.84150
_cell_angle_beta 74.84150
_cell_angle_gamma 74.84150
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu Cu 0.99022 0.99022 0.42007
Cu Cu 0.42007 0.99022 0.99022
Cu Cu 0.99022 0.42007 0.99022
Cu Cu 0.00978 0.00978 0.57993
Cu Cu 0.00978 0.57993 0.00978
Cu Cu 0.57993 0.00978 0.00978
H H 0.98890 0.30300 0.51640
H H 0.51640 0.98890 0.30300
H H 0.30300 0.51640 0.98890
H H 0.69700 0.01110 0.48360
H H 0.01110 0.48360 0.69700
H H 0.48360 0.69700 0.01110
H H 0.01110 0.69700 0.48360
H H 0.48360 0.01110 0.69700
H H 0.69700 0.48360 0.01110
H H 0.30300 0.98890 0.51640
H H 0.98890 0.51640 0.30300
H H 0.51640 0.30300 0.98890
H H 0.97410 0.27100 0.27100
H H 0.27100 0.97410 0.27100
H H 0.27100 0.27100 0.97410
H H 0.72900 0.02590 0.72900
H H 0.02590 0.72900 0.72900
H H 0.72900 0.72900 0.02590
C C 0.98156 0.27146 0.40096
C C 0.98723 0.32723 0.45463
C C 0.98363 0.17073 0.43863
C C 0.40096 0.98156 0.27146
C C 0.45463 0.98723 0.32723
C C 0.43863 0.98363 0.17073
C C 0.27146 0.40096 0.98156
C C 0.32723 0.45463 0.98723
C C 0.17073 0.43863 0.98363
C C 0.72854 0.01844 0.59904
C C 0.67277 0.01277 0.54537
C C 0.82927 0.01637 0.56137
C C 0.01844 0.59904 0.72854
C C 0.01277 0.54537 0.67277
C C 0.01637 0.56137 0.82927
C C 0.59904 0.72854 0.01844
C C 0.54537 0.67277 0.01277
C C 0.56137 0.82927 0.01637
C C 0.01844 0.72854 0.59904
C C 0.01277 0.67277 0.54537
C C 0.01637 0.82927 0.56137
C C 0.59904 0.01844 0.72854
C C 0.54537 0.01277 0.67277
C C 0.56137 0.01637 0.82927
C C 0.72854 0.59904 0.01844
C C 0.67277 0.54537 0.01277
C C 0.82927 0.56137 0.01637
C C 0.27146 0.98156 0.40096
C C 0.32723 0.98723 0.45463
C C 0.17073 0.98363 0.43863
C C 0.98156 0.40096 0.27146
C C 0.98723 0.45463 0.32723
C C 0.98363 0.43863 0.17073
C C 0.40096 0.27146 0.98156
C C 0.45463 0.32723 0.98723
C C 0.43863 0.17073 0.98363
C C 0.99040 0.41915 0.41915
C C 0.99622 0.47687 0.47687
C C 0.97836 0.30811 0.30811
C C 0.41915 0.99040 0.41915
C C 0.47687 0.99622 0.47687
C C 0.30811 0.97836 0.30811
C C 0.41915 0.41915 0.99040
C C 0.47687 0.47687 0.99622
C C 0.30811 0.30811 0.97836
C C 0.58085 0.00960 0.58085
C C 0.52313 0.00378 0.52313
C C 0.69189 0.02164 0.69189
C C 0.00960 0.58085 0.58085
C C 0.00378 0.52313 0.52313
C C 0.02164 0.69189 0.69189
C C 0.58085 0.58085 0.00960
C C 0.52313 0.52313 0.00378
C C 0.69189 0.69189 0.02164
O O 0.97890 0.12429 0.38402
O O 0.99391 0.14021 0.52097
O O 0.38402 0.97890 0.12429
O O 0.52097 0.99391 0.14021
O O 0.12429 0.38402 0.97890
O O 0.14021 0.52097 0.99391
O O 0.87571 0.02110 0.61598
O O 0.85979 0.00609 0.47903
O O 0.02110 0.61598 0.87571
O O 0.00609 0.47903 0.85979
O O 0.61598 0.87571 0.02110
O O 0.47903 0.85979 0.00609
O O 0.02110 0.87571 0.61598
O O 0.00609 0.85979 0.47903
O O 0.61598 0.02110 0.87571
O O 0.47903 0.00609 0.85979
O O 0.87571 0.61598 0.02110
O O 0.85979 0.47903 0.00609
O O 0.12429 0.97890 0.38402
O O 0.14021 0.99391 0.52097
O O 0.97890 0.38402 0.12429
O O 0.99391 0.52097 0.14021
O O 0.38402 0.12429 0.97890
O O 0.52097 0.14021 0.99391