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Corner-sharing板块

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koko
2025-09-11 00:02:20 +08:00
parent 29557a7757
commit 71f6ae8928
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corner-sharing/data/31468.cif Normal file
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# generated using pymatgen
data_LiCaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64796900
_cell_length_b 5.52501055
_cell_length_c 8.47816147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaN
_chemical_formula_sum 'Li4 Ca4 N4'
_cell_volume 170.87791425
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
Li Li0 1 0.25000000 0.57470608 0.04709782 1
Li Li1 1 0.75000000 0.42529392 0.95290218 1
Li Li2 1 0.75000000 0.07470608 0.45290218 1
Li Li3 1 0.25000000 0.92529392 0.54709782 1
Ca Ca4 1 0.25000000 0.47404325 0.65602265 1
Ca Ca5 1 0.75000000 0.97404325 0.84397735 1
Ca Ca6 1 0.25000000 0.02595675 0.15602265 1
Ca Ca7 1 0.75000000 0.52595675 0.34397735 1
N N8 1 0.75000000 0.73867475 0.09223915 1
N N9 1 0.75000000 0.76132525 0.59223915 1
N N10 1 0.25000000 0.26132525 0.90776085 1
N N11 1 0.25000000 0.23867475 0.40776085 1