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zhenjohnzhen新蟲(chóng) (初入文壇)
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[求助]
求助Pb的Fm-3m和PbO的Pcam的cif文件 已有1人參與
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| 求助Pb的Fm-3m和PbO的Pcam的cif文件 |
木蟲(chóng) (正式寫(xiě)手)
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 |
木蟲(chóng) (正式寫(xiě)手)
newbie
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# 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 |
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