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雾里的天堂

木虫 (正式写手)

[求助] 求γ- InSe 晶体结构CIF文件 已有1人参与

求γ- InSe 晶体结构CIF文件
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zhangfrank

金虫 (正式写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与,应助指数 +1
雾里的天堂(蛋蛋小童鞋代发): 金币+10, 谢谢参与,小木虫鼓励积极回答问题者 2017-04-13 08:24:14
data_global
_amcsd_formula_title 'InSe'
loop_
_publ_author_name
'Wyckoff R W G'
_journal_name_full 'Crystal Structures'
_journal_volume 1
_journal_year 1963
_journal_page_first 85
_journal_page_last 237
_publ_section_title
;
Second edition. Interscience Publishers, New York, New York
;
_database_code_amcsd 0011645
_chemical_formula_sum 'In Se'
_cell_length_a 4.05
_cell_length_b 4.05
_cell_length_c 16.93
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 240.490
_exptl_crystal_density_diffrn      5.352
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In   0.33333   0.66667   0.15700
Se   0.33333   0.66667   0.60200
计算顺利点吧
2楼2017-04-10 20:33:41
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