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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 | ||
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_space_group_name_H-M_alt "P 1" | ||
_space_group_IT_number 1 | ||
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loop_ | ||
_space_group_symop_operation_xyz | ||
'x, y, z' | ||
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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 |
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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 | ||
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_space_group_name_H-M_alt "P 1" | ||
_space_group_IT_number 1 | ||
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loop_ | ||
_space_group_symop_operation_xyz | ||
'x, y, z' | ||
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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 |
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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 | ||
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_space_group_name_H-M_alt "P 1" | ||
_space_group_IT_number 1 | ||
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||
loop_ | ||
_space_group_symop_operation_xyz | ||
'x, y, z' | ||
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||
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 |