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ssq7753418

金虫 (正式写手)

[求助] 求V2O5的CIF文件,PDF77-2418 已有1人参与

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rlafite

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【答案】应助回帖

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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
2楼2024-10-18 01:52:54
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