[Pw_forum] atomic positions

[Stefano de Gironcoli]

Dear Bayo Mus
   looks like a derivative of SiO2 (silica) with 1/4 Si substituted by 
Al and some compensating (interstitial ?) alkali metal.
   Silica itself can crystallize in several structures 
(http://en.wikipedia.org/wiki/Sio2). 
   If you have in mind a specific crystalline form of  KAlSi3O8 you 
should look for its crystallographic information and Wyckoff positions.
   This information should be sufficient to set up an initial set of 
positions for a relaxation.
stefano

bayo mus wrote:
> Dear all
> I need assistance on how to get atomic positions of a material am workn on which 
> is KAlSi3O8
>  
> I would be so grateful for every informatn concerning this work 
>
>
> Thanks
> Musari A.A
> Department of physics
> University of Agriculture
> Abeokuta, Nigeria
>
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