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求助Cs2AgInCl6 (ICDS 244519) PDF卡片已有1人参与
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rlafite
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# generated using pymatgen data_Cs2InAgCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.68040000 _cell_length_b 10.68040000 _cell_length_c 10.68040000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2InAgCl6 _chemical_formula_sum 'Cs8 In4 Ag4 Cl24' _cell_volume 1218.32331201 _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 Cs+ 1.0 In3+ 3.0 Ag+ 1.0 Cl- -1.0 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 Cs+ Cs0 1 0.25000000 0.25000000 0.75000000 1 Cs+ Cs1 1 0.25000000 0.75000000 0.75000000 1 Cs+ Cs2 1 0.25000000 0.75000000 0.25000000 1 Cs+ Cs3 1 0.25000000 0.25000000 0.25000000 1 Cs+ Cs4 1 0.75000000 0.25000000 0.25000000 1 Cs+ Cs5 1 0.75000000 0.75000000 0.25000000 1 Cs+ Cs6 1 0.75000000 0.75000000 0.75000000 1 Cs+ Cs7 1 0.75000000 0.25000000 0.75000000 1 In3+ In8 1 0.00000000 0.00000000 0.00000000 1 In3+ In9 1 0.00000000 0.50000000 0.50000000 1 In3+ In10 1 0.50000000 0.00000000 0.50000000 1 In3+ In11 1 0.50000000 0.50000000 0.00000000 1 Ag+ Ag12 1 0.50000000 0.00000000 0.00000000 1 Ag+ Ag13 1 0.50000000 0.50000000 0.50000000 1 Ag+ Ag14 1 0.00000000 0.00000000 0.50000000 1 Ag+ Ag15 1 0.00000000 0.50000000 0.00000000 1 Cl- Cl16 1 0.24063600 0.00000000 0.00000000 1 Cl- Cl17 1 0.50000000 0.00000000 0.74063600 1 Cl- Cl18 1 0.75936400 0.00000000 0.00000000 1 Cl- Cl19 1 0.50000000 0.74063600 0.00000000 1 Cl- Cl20 1 0.50000000 0.25936400 0.00000000 1 Cl- Cl21 1 0.00000000 0.00000000 0.75936400 1 Cl- Cl22 1 0.24063600 0.50000000 0.50000000 1 Cl- Cl23 1 0.50000000 0.50000000 0.24063600 1 Cl- Cl24 1 0.75936400 0.50000000 0.50000000 1 Cl- Cl25 1 0.50000000 0.24063600 0.50000000 1 Cl- Cl26 1 0.50000000 0.75936400 0.50000000 1 Cl- Cl27 1 0.00000000 0.50000000 0.25936400 1 Cl- Cl28 1 0.74063600 0.00000000 0.50000000 1 Cl- Cl29 1 0.00000000 0.00000000 0.24063600 1 Cl- Cl30 1 0.25936400 0.00000000 0.50000000 1 Cl- Cl31 1 0.00000000 0.74063600 0.50000000 1 Cl- Cl32 1 0.00000000 0.25936400 0.50000000 1 Cl- Cl33 1 0.50000000 0.00000000 0.25936400 1 Cl- Cl34 1 0.74063600 0.50000000 0.00000000 1 Cl- Cl35 1 0.00000000 0.50000000 0.74063600 1 Cl- Cl36 1 0.25936400 0.50000000 0.00000000 1 Cl- Cl37 1 0.00000000 0.24063600 0.00000000 1 Cl- Cl38 1 0.00000000 0.75936400 0.00000000 1 Cl- Cl39 1 0.50000000 0.50000000 0.75936400 1 |
2楼2024-04-10 00:34:48