mirror of https://gitlab.com/QEF/q-e.git
34 lines
828 B
Plaintext
34 lines
828 B
Plaintext
# generated using pymatgen
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data_BN
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 2.51242823
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_cell_length_b 2.51242823
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_cell_length_c 7.70726500
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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 BN
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_chemical_formula_sum 'B2 N2'
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_cell_volume 42.13259918
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_cell_formula_units_Z 2
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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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B3+ 3.0
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N3- -3.0
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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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B3+ B0 1 0.33333333 0.66666667 0.25000000 1
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N3- N3 1 0.66666667 0.33333333 0.25000000 1
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