[Wien] case.struct

[Peter Blaha]

> I know its all lattice parameters and spacegroup. Yet I'm confusing with the atom posotions.Is there any better method to get these nessary information? Would you like to tell me your suggestions, professional website or special literature?
>      May be mini can determin the atom positions from  an arbitrary beginning position?

Forget about mini in your case.

A crystal structure needs

spacegroup, lattice parameters, but also the positions of the atoms!!!

Make another search for your structure.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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