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sqtxdhygp

新虫 (文坛精英)

[求助] 求助硅烯、锗烯的cif文件 已有1人参与

求助硅烯、锗烯的cif文件
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rlafite

至尊木虫 (正式写手)

【答案】应助回帖

感谢参与,应助指数 +1
# generated using pymatgen
data_Silicene
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83131746
_cell_length_b   3.83131746
_cell_length_c   6.33262200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si
_chemical_formula_sum   Si4
_cell_volume   80.50270523
_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
  Si  Si0  1  0.33333333  0.66666667  0.06300950  1
  Si  Si1  1  0.66666667  0.33333333  0.56300950  1
  Si  Si2  1  0.33333333  0.66666667  0.43699050  1
  Si  Si3  1  0.66666667  0.33333333  0.93699050  1
2楼2024-03-29 00:11:04
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rlafite

至尊木虫 (正式写手)

【答案】应助回帖

# generated using pymatgen
data_Germanane
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05040454
_cell_length_b   4.05040454
_cell_length_c   10.99335900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge
_chemical_formula_sum   Ge4
_cell_volume   156.19166121
_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
  Ge  Ge0  1  0.00000000  0.00000000  0.97745200  1
  Ge  Ge1  1  0.00000000  0.00000000  0.47745200  1
  Ge  Ge2  1  0.33333333  0.66666667  0.91484800  1
  Ge  Ge3  1  0.66666667  0.33333333  0.41484800  1
3楼2024-03-29 00:12:14
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沈xl

新虫 (初入文坛)

引用回帖:
2楼: Originally posted by rlafite at 2024-03-29 00:11:04
# generated using pymatgen
data_Silicene
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83131746
_cell_length_b   3.83131746
_cell_length_c   6.33262200
_cell_angle_alpha   90.000000 ...

请问这如何使用啊

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4楼2024-11-25 12:53:36
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rlafite

至尊木虫 (正式写手)

引用回帖:
4楼: Originally posted by 沈xl at 2024-11-24 16:53:36
请问这如何使用啊
...

copy the text into notepad and save it as Silicene.cif,
then you can view the structure in VESTA
https://jp-minerals.org/vesta/en/download.html
5楼2024-11-26 09:06:53
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