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zhenjohnzhen

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[ÇóÖú] ÇóÖúPbµÄFm-3mºÍPbOµÄPcamµÄcifÎļþ ÒÑÓÐ1È˲ÎÓë

ÇóÖúPbµÄFm-3mºÍPbOµÄPcamµÄcifÎļþ
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wangyikeco

ľ³æ (ÕýʽдÊÖ)

newbie

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# generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98950949
_cell_length_b   4.98950949
_cell_length_c   4.98950949
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb
_chemical_formula_sum   Pb4
_cell_volume   124.21486113
_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
  Pb  Pb0  1  0.00000000  0.00000000  0.00000000  1
  Pb  Pb1  1  0.00000000  0.50000000  0.50000000  1
  Pb  Pb2  1  0.50000000  0.00000000  0.50000000  1
  Pb  Pb3  1  0.50000000  0.50000000  0.00000000  1
2Â¥2023-04-07 00:40:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

ľ³æ (ÕýʽдÊÖ)

newbie

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

# generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72826011
_cell_length_b   5.62114724
_cell_length_c   6.10138245
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbO
_chemical_formula_sum   'Pb4 O4'
_cell_volume   162.16404533
_cell_formula_units_Z   4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+  2.0
  O2-  -2.0
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
  Pb2+  Pb0  1  0.75000000  0.01533653  0.22295123  1
  Pb2+  Pb1  1  0.25000000  0.98466347  0.77704877  1
  Pb2+  Pb2  1  0.75000000  0.51533653  0.77704877  1
  Pb2+  Pb3  1  0.25000000  0.48466347  0.22295123  1
  O2-  O4  1  0.75000000  0.90499342  0.87150199  1
  O2-  O5  1  0.25000000  0.09500658  0.12849801  1
  O2-  O6  1  0.75000000  0.40499342  0.12849801  1
  O2-  O7  1  0.25000000  0.59500658  0.87150199  1
3Â¥2023-04-07 00:42:09
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