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 > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
