[Wien] Generating Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure

[Peter Blaha]

Interchange b and c, beta and gamma and all v and w coordinates.

Am 30.04.2012 07:12, schrieb Bheema Lingam Chittari:
> Dear Wein2k user's
>                              I am facing difficulty to generate Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure, Ca(NH2BH3)2. The cell dimensions
> are as follows: Please help if any body know how to generate this structure in Wein2k.
>
> Lattice parameters
>
> A = 9.100Å, B = 4.371Å, C = 6.441Å, Beta = 93.19^O
>
>
> Atomic Positions
>
> Atom        u           v         w
> H1          0.926    0.922  0.715
> H2          0.145    0.344  0.212
> H3          0.861    0.008  0.003
> H4          0.653    0.162  0.598
> H5          0.345    0.803  0.320
> B            0.064    0.835  0.815
> N            0.024    0.675  0.725
> Ca          0.000    0.560  0.000
>
>
> Have a nice day
>
> Regards
> BheemaLingam Chittari
> PhD Physics
> School of Physics,
> University of Hyderabad,
> Hyderabad, India
>
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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