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 = 9.100?, B = 4.371?, C = 6.441?, 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------
