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add examples structures for testing
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yanghan-microsoft committed Dec 26, 2024
1 parent de7054a commit 434c67c
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27 changes: 27 additions & 0 deletions tests/data/mp-149_Si2.cif
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data_image0
_chemical_formula_structural Si2
_chemical_formula_sum "Si2"
_cell_length_a 3.8492784033699095
_cell_length_b 3.8492794116013456
_cell_length_c 3.849278
_cell_angle_alpha 60.00001213094421
_cell_angle_beta 60.00000346645984
_cell_angle_gamma 60.00001097545789

_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si1 1.0 0.875 0.8749999999999999 0.8750000000000001 1.0000
Si Si2 1.0 0.12500000000000003 0.125 0.12499999999999997 1.0000
35 changes: 35 additions & 0 deletions tests/data/mp-2998_BaTiO3.cif
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data_image0
_chemical_formula_structural Ba2Ti2O6
_chemical_formula_sum "Ba2 Ti2 O6"
_cell_length_a 5.666408035279349
_cell_length_b 5.6664076443956235
_cell_length_c 5.668373884507181
_cell_angle_alpha 119.98853562968743
_cell_angle_beta 119.98853684518572
_cell_angle_gamma 90.00000405170597

_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba1 1.0 0.7499999999999999 0.24999999999999997 0.5 1.0000
Ba Ba2 1.0 0.24999999999999994 0.7499999999999999 0.49999999999999994 1.0000
Ti Ti1 1.0 0.5 0.49999999999999994 0.0 1.0000
Ti Ti2 1.0 0.0 0.0 0.0 1.0000
O O1 1.0 0.75046047 0.25046046999999994 0.0 1.0000
O O2 1.0 0.7495395300000001 0.7504604699999999 0.0 1.0000
O O3 1.0 0.25046047 0.24953952999999995 0.0 1.0000
O O4 1.0 0.24953952999999995 0.74953953 0.9999999999999999 1.0000
O O5 1.0 0.25 0.24999999999999997 0.5 1.0000
O O6 1.0 0.75 0.7499999999999999 0.5 1.0000
27 changes: 27 additions & 0 deletions tests/data/mp-66_C2.cif
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data_image0
_chemical_formula_structural C2
_chemical_formula_sum "C2"
_cell_length_a 2.5178271667719256
_cell_length_b 2.5178269134954783
_cell_length_c 2.51782692
_cell_angle_alpha 59.99999991454223
_cell_angle_beta 60.00000324214051
_cell_angle_gamma 59.9999988338285

_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1.0 0.8750000000000001 0.875 0.8749999999999998 1.0000
C C2 1.0 0.125 0.125 0.125 1.0000

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