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

[Peter Blaha]

5-B2 is the same as 5-C2, only with interchanged axes.

Am 30.04.2012 12:16, schrieb Bheema Lingam Chittari:
> Dear sir,
>               Thank you sir for the reply, But even though I interchange the b and c, beta and gamma and all v and w coordinates, I could not able to generate actual structure.
>
> Note: I found only 5-B2 space group, 5-C2 space group is not available in wein2k
>
> please suggest alternate solution....
>
> Regards
> BheemaLingam Chittari
> PhD Physics
> School of Physics,
> University of Hyderabad,
> Hyderabad, India
>
>
>
>
> On Mon, Apr 30, 2012 at 11:30 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     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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>
>     --
>
>                                           P.Blaha
>     ------------------------------__------------------------------__--------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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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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