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

[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>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
> ------------------------------**------------------------------**
> --------------
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