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Co0.85Se结构文件 已有1人参与
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最近在 SpringerMaterials 数据库里下载到Co0.85Se (CoSe) Crystal Structure 的CIF（sd_1001221）文件，但无法打开，不知原因？ 向广大虫友求助，希望好心人传我一份Co0.85Se.cif 文件（71283576@qq.com），不胜感激，金币不多，谢谢先！ 贴出报错的下载CIF内容： ##CIF_1.1 data_sm_global #Used dictionaries loop_ _audit_conform_dict_name _audit_conform_dict_version _audit_conform_dict_location cif_core.dic 2.4.2 . cif_pd.dic 1.0.1 . cif_sm.dic 0.1 'redaktion.landolt-boernstein(at)springer.com' #About this content and reference _sm_credits_copyright ;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014. http://www.paulingfile.com Unique LPF ID Number SD1001221 Project Coordinator: Shuichi Iwata Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase Diagrams), Fritz Hulliger (Physical Properties) (c) Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan 2014. (Data generated pre-2002: (c) Springer & MPDS & NIMS; post-2001: (c) Springer & MPDS) All Rights Reserved. Version 2014.06. ; _audit_creation_method ;This data have been compiled from the crystallographic datasheet for "Co0.85Se (CoSe) Crystal Structure" taken from SpringerMaterials (sm_isp_sd_1001221). ; _publ_section_references ;Zhan J.H., Yang X.G., Li S.D., Xie Y., Yu W.C., Qian Y.T.: <i>Synthesis of Nanocrystalline Cobalt Selenide in Nonaqueous Solvent</i>. Journal of Solid State Chemistry <b>152</b> (2000) 537-539. ; #Phase classification _sm_phase_labels 'CoSe' _chemical_name_mineral '' _sm_chemical_compound_class 'selenide' _sm_phase_prototype 'NiAs' _sm_pearson_symbol 'hP4' _symmetry_Int_Tables_number 194 _sm_sample_details ;sample prepared from Co, Se, inductive coupled plasma method; Co<sub>0.844</sub>Se, powder (determination of cell parameters) ; _sm_measurement_details ;automatic diffractometer (determination of cell parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell parameters) ; _sm_interpretation_details ;cell parameters determined and type with fixed coordinates assigned ; data_sm_isp_SD1001221-standardized_unitcell #Cell Parameters _cell_length_a 3.615 _cell_length_b 3.615 _cell_length_c 5.283 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.684 _sm_length_ratio_ca 1.461 _cell_volume 59.8 _symmetry_space_group_name_H-M 'P63/mmc' _symmetry_Int_Tables_number 194 _cell_formula_units_Z 2 _sm_cell_transformation ;No transformation from published to standardized cell parameters necessary. ; #Atom Coordinates loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _sm_site_symmetry _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _sm_coordination_number _sm_atomic_environment_type Se 'Se' .2c .-6m2 0.333333333333333 0.666666666666667 0.25 1 6 'trigonal prism, Co<sub>6</sub>' Co 'Co' .2a .-3m. 0 0 0 0.85 8 'distorted square anti-prism-b, Se<sub>6</sub>Co<sub>2</sub>' _sm_atom_site_transformation ;No transformation from published to standardized cell parameters necessary. ; data_sm_isp_SD1001221-published_cell #Cell Parameters _cell_length_a 3.615 _cell_length_b 3.615 _cell_length_c 5.283(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.684 _sm_length_ratio_ca 1.461 _cell_volume 59.79 _symmetry_space_group_name_H-M 'P63/mmc' _symmetry_Int_Tables_number 194 _cell_formula_units_Z 2 #Atom Coordinates loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _sm_site_symmetry _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _sm_coordination_number _sm_atomic_environment_type Co 'Co' .2a .-3m. 0 0 0 0.85 ? '?' Se 'Se' .2c .-6m2 0.333333333333333 0.666666666666667 0.25 1 ? '?' data_sm_isp_SD1001221-niggli_reduced_cell #Cell Parameters _cell_length_a 3.615 _cell_length_b 3.615 _cell_length_c 5.283 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.684 _sm_length_ratio_ca 1.461 _cell_volume 59.79 _symmetry_space_group_name_H-M '' _symmetry_Int_Tables_number ? _cell_formula_units_Z 2 #Atom Coordinates loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _sm_site_symmetry _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _sm_coordination_number _sm_atomic_environment_type ? ? ? ? ? ? ? ? ? ? data_sm_isp_SD1001221-powder_pattern #Powder Pattern #Note: Powder patterns are provided using custom cif-fields! loop_ _sm_powderpattern_unit_published_line _sm_powderpattern_value_published_line _sm_powderpattern_unit_computed_line _sm_powderpattern_value_computed_line _sm_powderpattern_intensity _sm_powderpattern_miller_indices_h _sm_powderpattern_miller_indices_k _sm_powderpattern_miller_indices_l _sm_powderpattern_radiation _sm_powderpattern_remark 'd' 2.6912 'd' 0.2691 100 1 0 1 'Cu Kα' '' 'd' 2.0241 'd' 0.2024 74 1 0 2 'Cu Kα' '' 'd' 1.8037 'd' 0.1804 59.7 1 1 0 'Cu Kα' '' 'd' 1.5316 'd' 0.1532 23.4 1 0 3 'Cu Kα' '' 'd' 1.4985 'd' 0.1498 23.4 1 1 2 'Cu Kα' '' 'd' 1.3443 'd' 0.1344 22.1 2 0 2 'Cu Kα' '' 'd' 1.3213 'd' 0.1321 10.2 0 0 4 'Cu Kα' '' |
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