[Wien] DyFe3

[Lyudmila Dobysheva]

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
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