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[求助]
求四氧化三铁尖晶石cif文件 已有1人参与
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Fe3 O4' _cell_length_a 8.399120 _cell_length_b 8.399120 _cell_length_c 8.399120 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 592.517811 _space_group_name_H-M_alt 'F d -3 m' _space_group_IT_number 227 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+3/4t, -y+1/4t, z+1/2t' 'x+1/4t, y+3/4t, -z+1/2t' '-x+1/4t, y+1/2t, -z+3/4t' 'x+3/4t, -y+1/2t, z+1/4t' 'x+1/2t, -y+3/4t, -z+1/4t' '-x+1/2t, y+1/4t, z+3/4t' 'z, x, y' '-z, -x, -y' 'z+1/2t, -x+3/4t, -y+1/4t' '-z+1/2t, x+1/4t, y+3/4t' '-z+3/4t, -x+1/4t, y+1/2t' 'z+1/4t, x+3/4t, -y+1/2t' '-z+1/4t, x+1/2t, -y+3/4t' 'z+3/4t, -x+1/2t, y+1/4t' 'y, z, x' '-y, -z, -x' '-y+1/4t, z+1/2t, -x+3/4t' 'y+3/4t, -z+1/2t, x+1/4t' 'y+1/2t, -z+3/4t, -x+1/4t' '-y+1/2t, z+1/4t, x+3/4t' '-y+3/4t, -z+1/4t, x+1/2t' 'y+1/4t, z+3/4t, -x+1/2t' 'y+3/4t, x+1/4t, -z+1/2t' '-y+1/4t, -x+3/4t, z+1/2t' '-y, -x, -z' 'y, x, z' 'y+1/4t, -x+1/2t, z+3/4t' '-y+3/4t, x+1/2t, -z+1/4t' '-y+1/2t, x+3/4t, z+1/4t' 'y+1/2t, -x+1/4t, -z+3/4t' 'x+3/4t, z+1/4t, -y+1/2t' '-x+1/4t, -z+3/4t, y+1/2t' '-x+1/2t, z+3/4t, y+1/4t' 'x+1/2t, -z+1/4t, -y+3/4t' '-x, -z, -y' 'x, z, y' 'x+1/4t, -z+1/2t, y+3/4t' '-x+3/4t, z+1/2t, -y+1/4t' 'z+3/4t, y+1/4t, -x+1/2t' '-z+1/4t, -y+3/4t, x+1/2t' 'z+1/4t, -y+1/2t, x+3/4t' '-z+3/4t, y+1/2t, -x+1/4t' '-z+1/2t, y+3/4t, x+1/4t' 'z+1/2t, -y+1/4t, -x+3/4t' '-z, -y, -x' 'z, y, x' 'x, y+1/2t, z+1/2t' '-x, -y+1/2t, -z+1/2t' '-x+3/4t, -y+3/4t, z' 'x+1/4t, y+1/4t, -z' '-x+1/4t, y, -z+1/4t' 'x+3/4t, -y, z+3/4t' 'x+1/2t, -y+1/4t, -z+3/4t' '-x+1/2t, y+3/4t, z+1/4t' 'z, x+1/2t, y+1/2t' '-z, -x+1/2t, -y+1/2t' 'z+1/2t, -x+1/4t, -y+3/4t' '-z+1/2t, x+3/4t, y+1/4t' '-z+3/4t, -x+3/4t, y' 'z+1/4t, x+1/4t, -y' '-z+1/4t, x, -y+1/4t' 'z+3/4t, -x, y+3/4t' 'y, z+1/2t, x+1/2t' '-y, -z+1/2t, -x+1/2t' '-y+1/4t, z, -x+1/4t' 'y+3/4t, -z, x+3/4t' 'y+1/2t, -z+1/4t, -x+3/4t' '-y+1/2t, z+3/4t, x+1/4t' '-y+3/4t, -z+3/4t, x' 'y+1/4t, z+1/4t, -x' 'y+3/4t, x+3/4t, -z' '-y+1/4t, -x+1/4t, z' '-y, -x+1/2t, -z+1/2t' 'y, x+1/2t, z+1/2t' 'y+1/4t, -x, z+1/4t' '-y+3/4t, x, -z+3/4t' '-y+1/2t, x+1/4t, z+3/4t' 'y+1/2t, -x+3/4t, -z+1/4t' 'x+3/4t, z+3/4t, -y' '-x+1/4t, -z+1/4t, y' '-x+1/2t, z+1/4t, y+3/4t' 'x+1/2t, -z+3/4t, -y+1/4t' '-x, -z+1/2t, -y+1/2t' 'x, z+1/2t, y+1/2t' 'x+1/4t, -z, y+1/4t' '-x+3/4t, z, -y+3/4t' 'z+3/4t, y+3/4t, -x' '-z+1/4t, -y+1/4t, x' 'z+1/4t, -y, x+1/4t' '-z+3/4t, y, -x+3/4t' '-z+1/2t, y+1/4t, x+3/4t' 'z+1/2t, -y+3/4t, -x+1/4t' '-z, -y+1/2t, -x+1/2t' 'z, y+1/2t, x+1/2t' 'x+1/2t, y, z+1/2t' '-x+1/2t, -y, -z+1/2t' '-x+1/4t, -y+1/4t, z' 'x+3/4t, y+3/4t, -z' '-x+3/4t, y+1/2t, -z+1/4t' 'x+1/4t, -y+1/2t, z+3/4t' 'x, -y+3/4t, -z+3/4t' '-x, y+1/4t, z+1/4t' 'z+1/2t, x, y+1/2t' '-z+1/2t, -x, -y+1/2t' 'z, -x+3/4t, -y+3/4t' '-z, x+1/4t, y+1/4t' '-z+1/4t, -x+1/4t, y' 'z+3/4t, x+3/4t, -y' '-z+3/4t, x+1/2t, -y+1/4t' 'z+1/4t, -x+1/2t, y+3/4t' 'y+1/2t, z, x+1/2t' '-y+1/2t, -z, -x+1/2t' '-y+3/4t, z+1/2t, -x+1/4t' 'y+1/4t, -z+1/2t, x+3/4t' 'y, -z+3/4t, -x+3/4t' '-y, z+1/4t, x+1/4t' '-y+1/4t, -z+1/4t, x' 'y+3/4t, z+3/4t, -x' 'y+1/4t, x+1/4t, -z' '-y+3/4t, -x+3/4t, z' '-y+1/2t, -x, -z+1/2t' 'y+1/2t, x, z+1/2t' 'y+3/4t, -x+1/2t, z+1/4t' '-y+1/4t, x+1/2t, -z+3/4t' '-y, x+3/4t, z+3/4t' 'y, -x+1/4t, -z+1/4t' 'x+1/4t, z+1/4t, -y' '-x+3/4t, -z+3/4t, y' '-x, z+3/4t, y+3/4t' 'x, -z+1/4t, -y+1/4t' '-x+1/2t, -z, -y+1/2t' 'x+1/2t, z, y+1/2t' 'x+3/4t, -z+1/2t, y+1/4t' '-x+1/4t, z+1/2t, -y+3/4t' 'z+1/4t, y+1/4t, -x' '-z+3/4t, -y+3/4t, x' 'z+3/4t, -y+1/2t, x+1/4t' '-z+1/4t, y+1/2t, -x+3/4t' '-z, y+3/4t, x+3/4t' 'z, -y+1/4t, -x+1/4t' '-z+1/2t, -y, -x+1/2t' 'z+1/2t, y, x+1/2t' 'x+1/2t, y+1/2t, z' '-x+1/2t, -y+1/2t, -z' '-x+1/4t, -y+3/4t, z+1/2t' 'x+3/4t, y+1/4t, -z+1/2t' '-x+3/4t, y, -z+3/4t' 'x+1/4t, -y, z+1/4t' 'x, -y+1/4t, -z+1/4t' '-x, y+3/4t, z+3/4t' 'z+1/2t, x+1/2t, y' '-z+1/2t, -x+1/2t, -y' 'z, -x+1/4t, -y+1/4t' '-z, x+3/4t, y+3/4t' '-z+1/4t, -x+3/4t, y+1/2t' 'z+3/4t, x+1/4t, -y+1/2t' '-z+3/4t, x, -y+3/4t' 'z+1/4t, -x, y+1/4t' 'y+1/2t, z+1/2t, x' '-y+1/2t, -z+1/2t, -x' '-y+3/4t, z, -x+3/4t' 'y+1/4t, -z, x+1/4t' 'y, -z+1/4t, -x+1/4t' '-y, z+3/4t, x+3/4t' '-y+1/4t, -z+3/4t, x+1/2t' 'y+3/4t, z+1/4t, -x+1/2t' 'y+1/4t, x+3/4t, -z+1/2t' '-y+3/4t, -x+1/4t, z+1/2t' '-y+1/2t, -x+1/2t, -z' 'y+1/2t, x+1/2t, z' 'y+3/4t, -x, z+3/4t' '-y+1/4t, x, -z+1/4t' '-y, x+1/4t, z+1/4t' 'y, -x+3/4t, -z+3/4t' 'x+1/4t, z+3/4t, -y+1/2t' '-x+3/4t, -z+1/4t, y+1/2t' '-x, z+1/4t, y+1/4t' 'x, -z+3/4t, -y+3/4t' '-x+1/2t, -z+1/2t, -y' 'x+1/2t, z+1/2t, y' 'x+3/4t, -z, y+3/4t' '-x+1/4t, z, -y+1/4t' 'z+1/4t, y+3/4t, -x+1/2t' '-z+3/4t, -y+1/4t, x+1/2t' 'z+3/4t, -y, x+3/4t' '-z+1/4t, y, -x+1/4t' '-z, y+1/4t, x+1/4t' 'z, -y+3/4t, -x+3/4t' '-z+1/2t, -y+1/2t, -x' 'z+1/2t, y+1/2t, x' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol FeA 1.0 0.125000 0.125000 0.125000 Uiso 1.000000 Fe FeB 0.9995 0.500000 0.500000 0.500000 Uiso 1.000000 Fe O 1.0 0.255500 0.255500 0.255500 Uiso 1.000000 O |
2楼2025-11-02 00:05:48
