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新能源C919新蟲 (初入文壇)
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[求助]
各位大神,求助NH4V4O10的CIF文件 已有1人參與
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不知道為啥,晶體結(jié)構(gòu)數(shù)據(jù)庫找不到NH4V4O10的cif 發(fā)自小木蟲手機客戶端 |
木蟲 (正式寫手)
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'sm_isp_SD0556304-standardized_unitcell' _cell_length_a 11.710000 _cell_length_b 3.670000 _cell_length_c 9.720000 _cell_angle_alpha 90.000000 _cell_angle_beta 101.500000 _cell_angle_gamma 90.000000 _cell_volume 409.337896 _space_group_name_H-M_alt 'C 2/m' _space_group_IT_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2t, y+1/2t, z' '-x+1/2t, -y+1/2t, -z' '-x+1/2t, y+1/2t, -z' 'x+1/2t, -y+1/2t, 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 O1 1.0 0.125500 0.000000 0.127400 Uiso ? O V1 1.0 0.292100 0.000000 0.155300 Uiso ? V O2 1.0 0.326200 0.000000 0.316800 Uiso ? O O3 1.0 0.439700 0.000000 0.093700 Uiso ? O V2 1.0 0.588800 0.000000 0.153300 Uiso ? V O4 1.0 0.598900 0.000000 0.322100 Uiso ? O O5 1.0 0.766200 0.000000 0.112800 Uiso ? O N1 1.0 0.000000 0.000000 0.500000 Uiso ? N #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common 'sm_isp_SD0556304-published_cell' _cell_length_a 11.71(8) _cell_length_b 3.67(8) _cell_length_c 9.72(8) _cell_angle_alpha 90.000000 _cell_angle_beta 101.500000 _cell_angle_gamma 90.000000 _cell_volume 409.337896 _space_group_name_H-M_alt 'C 2/m' _space_group_IT_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2t, y+1/2t, z' '-x+1/2t, -y+1/2t, -z' '-x+1/2t, y+1/2t, -z' 'x+1/2t, -y+1/2t, 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 #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_3 _chemical_name_common 'sm_isp_SD0556304-niggli_reduced_cell' _cell_length_a 3.670000 _cell_length_b 6.135800 _cell_length_c 9.720000 _cell_angle_alpha 100.967003 _cell_angle_beta 90.000000 _cell_angle_gamma 107.401001 _cell_volume 204.668806 _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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