Dear Colleagues,
In some *.cif files the same positions are occupied by different atoms.
For example, Bi0.8Ca0.2O1.19 has the following coordinates:
x y z Occ.
U Site Sym.
1 Ca Ca1 0.00000 0.00000 0.00000 0.600 1.000 3a
-3m
2 Bi Bi1 0.00000 0.00000 0.00000 0.400 1.000 3a
-3m
3 O O1 0.00000 0.00000 0.13300 0.100 1.000 6c
3m
4 O O2 0.00000 0.00000 0.30000 1.000 1.000 6c
3m
5 Bi Bi2 0.00000 0.00000 0.22870 1.000 1.000 6c
3m
6 O O3 0.00000 0.00000 0.44600 0.680 1.000 6c
3mCan I take account of this occupation in *.in file? -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
1529642.cif
Description: CIF chemical test
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