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[求助]
求助MoSSe晶體結構CIF文件,謝謝謝謝 已有1人參與
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| 各位大佬,求助MoSSe晶體結構CIF文件,謝謝謝謝 |
木蟲 (正式寫手)
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'sm_isp_SD0462171-standardized_unitcell' _cell_length_a 3.224000 _cell_length_b 3.224000 _cell_length_c 12.640000 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 113.780484 _space_group_name_H-M_alt 'P 6 3/m m' _space_group_IT_number 194 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' 'y, -x+y, z+1/2' '-y, x-y, -z+1/2' 'x-y, x, z+1/2' '-x+y, -x, -z+1/2' 'y, x, -z' '-y, -x, z' 'x-y, -y, -z' '-x+y, y, z' '-x, -x+y, -z' 'x, x-y, z' '-y, -x, -z+1/2' 'y, x, z+1/2' '-x+y, y, -z+1/2' 'x-y, -y, z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, z+1/2' 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 M1 1.0 0.333333 0.666667 0.125000 Uiso ? 0.5S+0.5Se Mo1 1.0 0.000000 0.000000 0.250000 Uiso ? Mo #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common 'sm_isp_SD0462171-niggli_reduced_cell' _cell_length_a 3.224000 _cell_length_b 3.224000 _cell_length_c 12.640000 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 113.780484 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' 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 |
木蟲 (正式寫手)
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'sm_isp_SD0462171-standardized_unitcell' _cell_length_a 3.224000 _cell_length_b 3.224000 _cell_length_c 12.640000 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 113.780484 _space_group_name_H-M_alt 'P 63/m m c' _space_group_IT_number 194 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' 'y, -x+y, z+1/2' '-y, x-y, -z+1/2' 'x-y, x, z+1/2' '-x+y, -x, -z+1/2' 'y, x, -z' '-y, -x, z' 'x-y, -y, -z' '-x+y, y, z' '-x, -x+y, -z' 'x, x-y, z' '-y, -x, -z+1/2' 'y, x, z+1/2' '-x+y, y, -z+1/2' 'x-y, -y, z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, z+1/2' 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 M1 0.5000 0.333333 0.666667 0.125000 Uiso ? S Mo1 1.0 0.000000 0.000000 0.250000 Uiso ? Mo Se1 0.50 0.333333 0.666667 0.125000 Uiso ? Se #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common 'sm_isp_SD0462171-niggli_reduced_cell' _cell_length_a 3.224000 _cell_length_b 3.224000 _cell_length_c 12.640000 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 113.780484 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' 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 |
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