41 lines
1.2 KiBLFS
Plaintext
41 lines
1.2 KiBLFS
Plaintext
# generated using pymatgen
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data_SiO2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.91496618
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_cell_length_b 4.91496618
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_cell_length_c 5.43130114
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 120.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural SiO2
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_chemical_formula_sum 'Si3 O6'
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_cell_volume 113.62544098
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_cell_formula_units_Z 3
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_type_symbol
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_atom_type_oxidation_number
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Si4+ 4.0
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O2- -2.0
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Si4+ Si0 1 0.53108859 0.53108859 0.00000000 1
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Si4+ Si1 1 0.00000000 0.46891141 0.66666667 1
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Si4+ Si2 1 0.46891141 0.00000000 0.33333333 1
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O2- O3 1 0.26922311 0.41339429 0.78489098 1
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O2- O4 1 0.58660571 0.85582882 0.11822431 1
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O2- O5 1 0.14417118 0.73077689 0.45155765 1
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O2- O6 1 0.41339429 0.26922311 0.21510902 1
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O2- O7 1 0.73077689 0.14417118 0.54844235 1
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O2- O8 1 0.85582882 0.58660571 0.88177569 1
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