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loveless323

金虫 (小有名气)

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虫号: 3618543
注册: 2014-12-29
性别: MM
专业: 化工系统工程

[求助] MS建模求助，急！！！

CuCl2晶体建模问题
1、输入FindIt上找到的参数时，Cu的参数正常，但是Cl的位置与Cu的重合了
2、按照参数建模后原子之间没有键
3、用CASTEP计算时显示错误
4、直接倒入FindIt上的模型时，MS显示不能导入，说是文件不存在。
以下是找到的参数
Chem Name Copper Chloride
Structured  Cu Cl2
Sum       Cl2 Cu1
ANX       AX2
Min Name Tolbachite
D(calc)    3.39
Title    Tolbachite, Cu Cl2, the first example of Cu2+ octahedrally
         coordinated by Cl-
Author(s) Burns, P.C.;Hawthorne, F.C.
Reference American Mineralogist
         (1993), 78, 187-189
Unit Cell 6.9038(9) 3.2995(4) 6.824(1) 90. 122.197(8) 90.
Vol       131.54
Z          2
Space Group C 1 2/m 1
SG Number 12
Cryst Sys monoclinic
Pearson    mS6
Wyckoff    i a
R Value    .048
Red Cell C  3.299 3.825 6.008 81.601 74.063 64.455 65.77
Trans Red 0.000 1.000 0.000 / 0.500 0.500 0.000 / -0.500 0.500 -1.000
Comments Very hygroskopic, R(Bragg)=0.024
         Cell in I12/m1-setting: a'=6.634, beta'=118.29
         Compound with mineral name: Tolbachite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-079-1635
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 35-690
         Rietveld profile refinement applied
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Cu 1  +2 2 a 0          0          0             1.       0          0.5
Cl 1  -1 4 i 0.5048(8)       0          0.2294(9)    1.       0

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