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王杨阳

新虫 (正式写手)

[求助] 求助Co2O3的cif文件? 已有1人参与

在materials project上Co2O3的链接总是打不开,故来求助各位。
https://www.materialsproject.org/materials/mp-1043418
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lancy_best

木虫 (小有名气)

【答案】应助回帖

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王杨阳: 金币+10, ★★★★★最佳答案 2019-07-31 18:41:43
# generated using pymatgen
data_Co2O3
_symmetry_space_group_name_H-M   Cmcm
_cell_length_a   3.01849572
_cell_length_b   9.84905268
_cell_length_c   15.21636564
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   63
_chemical_formula_structural   Co2O3
_chemical_formula_sum   'Co16 O24'
_cell_volume   452.37225449
_cell_formula_units_Z   8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z+1/2'
  4  'x, y, -z+1/2'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z+1/2'
  8  'x, -y, z+1/2'
  9  'x+1/2, y+1/2, z'
  10  '-x+1/2, -y+1/2, -z'
  11  '-x+1/2, -y+1/2, z+1/2'
  12  'x+1/2, y+1/2, -z+1/2'
  13  'x+1/2, -y+1/2, -z'
  14  '-x+1/2, y+1/2, z'
  15  '-x+1/2, y+1/2, -z+1/2'
  16  'x+1/2, -y+1/2, z+1/2'
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
  Co  Co1  8  0.000000  0.138036  0.547559  1
  Co  Co2  8  0.000000  0.408284  0.640046  1
  O  O3  8  0.000000  0.035567  0.647181  1
  O  O4  8  0.000000  0.219543  0.073225  1
  O  O5  4  0.000000  0.339997  0.750000  1
  O  O6  4  0.000000  0.500000  0.000000  1
2楼2019-05-20 19:59:41
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