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小白已上線新蟲 (正式寫手)
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[求助]
求一個(gè)GeC的cif 文件,感謝 已有1人參與
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木蟲 (正式寫手)
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# generated using pymatgen data_GeC _symmetry_space_group_name_H-M F-43m _cell_length_a 4.60415400 _cell_length_b 4.60415400 _cell_length_c 4.60415400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 216 _chemical_formula_structural GeC _chemical_formula_sum 'Ge4 C4' _cell_volume 97.59993412 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' 25 'x+1/2, y+1/2, z' 26 'y+1/2, -x+1/2, -z' 27 '-x+1/2, -y+1/2, z' 28 '-y+1/2, x+1/2, -z' 29 'x+1/2, -y+1/2, -z' 30 'y+1/2, x+1/2, z' 31 '-x+1/2, y+1/2, -z' 32 '-y+1/2, -x+1/2, z' 33 'z+1/2, x+1/2, y' 34 '-z+1/2, y+1/2, -x' 35 'z+1/2, -x+1/2, -y' 36 '-z+1/2, -y+1/2, x' 37 '-z+1/2, x+1/2, -y' 38 'z+1/2, y+1/2, x' 39 '-z+1/2, -x+1/2, y' 40 'z+1/2, -y+1/2, -x' 41 'y+1/2, z+1/2, x' 42 '-x+1/2, -z+1/2, y' 43 '-y+1/2, z+1/2, -x' 44 'x+1/2, -z+1/2, -y' 45 '-y+1/2, -z+1/2, x' 46 'x+1/2, z+1/2, y' 47 'y+1/2, -z+1/2, -x' 48 '-x+1/2, z+1/2, -y' 49 'x+1/2, y, z+1/2' 50 'y+1/2, -x, -z+1/2' 51 '-x+1/2, -y, z+1/2' 52 '-y+1/2, x, -z+1/2' 53 'x+1/2, -y, -z+1/2' 54 'y+1/2, x, z+1/2' 55 '-x+1/2, y, -z+1/2' 56 '-y+1/2, -x, z+1/2' 57 'z+1/2, x, y+1/2' 58 '-z+1/2, y, -x+1/2' 59 'z+1/2, -x, -y+1/2' 60 '-z+1/2, -y, x+1/2' 61 '-z+1/2, x, -y+1/2' 62 'z+1/2, y, x+1/2' 63 '-z+1/2, -x, y+1/2' 64 'z+1/2, -y, -x+1/2' 65 'y+1/2, z, x+1/2' 66 '-x+1/2, -z, y+1/2' 67 '-y+1/2, z, -x+1/2' 68 'x+1/2, -z, -y+1/2' 69 '-y+1/2, -z, x+1/2' 70 'x+1/2, z, y+1/2' 71 'y+1/2, -z, -x+1/2' 72 '-x+1/2, z, -y+1/2' 73 'x, y+1/2, z+1/2' 74 'y, -x+1/2, -z+1/2' 75 '-x, -y+1/2, z+1/2' 76 '-y, x+1/2, -z+1/2' 77 'x, -y+1/2, -z+1/2' 78 'y, x+1/2, z+1/2' 79 '-x, y+1/2, -z+1/2' 80 '-y, -x+1/2, z+1/2' 81 'z, x+1/2, y+1/2' 82 '-z, y+1/2, -x+1/2' 83 'z, -x+1/2, -y+1/2' 84 '-z, -y+1/2, x+1/2' 85 '-z, x+1/2, -y+1/2' 86 'z, y+1/2, x+1/2' 87 '-z, -x+1/2, y+1/2' 88 'z, -y+1/2, -x+1/2' 89 'y, z+1/2, x+1/2' 90 '-x, -z+1/2, y+1/2' 91 '-y, z+1/2, -x+1/2' 92 'x, -z+1/2, -y+1/2' 93 '-y, -z+1/2, x+1/2' 94 'x, z+1/2, y+1/2' 95 'y, -z+1/2, -x+1/2' 96 '-x, z+1/2, -y+1/2' loop_ _atom_type_symbol _atom_type_oxidation_number Ge4+ 4.0 C4- -4.0 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 Ge4+ Ge0 4 0.00000000 0.00000000 0.00000000 1 C4- C1 4 0.25000000 0.25000000 0.75000000 1 |
新蟲 (正式寫手)
木蟲 (正式寫手)
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Hexagonal GeC # generated using pymatgen data_GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24325428 _cell_length_b 3.24325428 _cell_length_c 5.33567700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeC _chemical_formula_sum 'Ge2 C2' _cell_volume 48.60513599 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Ge4+ 4.0 C4- -4.0 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 Ge4+ Ge0 1 0.33333333 0.66666667 0.37489200 1 Ge4+ Ge1 1 0.66666667 0.33333333 0.87489200 1 C4- C2 1 0.33333333 0.66666667 0.00010700 1 C4- C3 1 0.66666667 0.33333333 0.50010700 1 |
新蟲 (正式寫手)
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