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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
ssq7753418: 金币+100, ★★★★★最佳答案 2024-10-18 09:04:19
# generated using pymatgen
data_V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61865800
_cell_length_b 4.79729300
_cell_length_c 11.55150800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2O5
_chemical_formula_sum 'V4 O10'
_cell_volume 200.53143762
_cell_formula_units_Z 2
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
V V0 1 0.00000000 0.38826700 0.64949600 1
V V1 1 0.50000000 0.61173300 0.85050400 1
V V2 1 0.50000000 0.61173300 0.14949600 1
V V3 1 0.00000000 0.38826700 0.35050400 1
O O4 1 0.50000000 0.48828300 0.68183600 1
O O5 1 0.00000000 0.51171700 0.81816400 1
O O6 1 0.00000000 0.51171700 0.18183600 1
O O7 1 0.50000000 0.48828300 0.31816400 1
O O8 1 0.00000000 0.05286700 0.35497600 1
O O9 1 0.50000000 0.94713300 0.14502400 1
O O10 1 0.50000000 0.94713300 0.85497600 1
O O11 1 0.50000000 0.50127000 0.00000000 1
O O12 1 0.00000000 0.49873000 0.50000000 1
O O13 1 0.00000000 0.05286700 0.64502400 1 |
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