29.03.2019 1:24, sherif Yehia write:
I am interested in calculating magnetic properties for DyFe3 found
two sources for the DyFe3.cif
1- got DyFe3.cif file ... DyFe3.struct
2- another .cif file ... DyFe3_mp-1101819_symmetrized.struct
My question is why they are not the same
I look at the output of nn, at first (very quick) glance the structure
is the same except slightly changed distances.
I'd compare output of nn with attention, different Fe positions may be
data from experiments, differing within experimental errors. So, if a
few coordination spheres differ only slightly in distances, the struct
files are equivalent.
There are two programs hex2rhomb and rhomb2hex in WIEN2k, which can also
help in comparing the coordinates.
Best wishes
Lyudmila Dobysheva
------------------
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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