[Wien] cif2struct

Burhan Ahmed burhan.ahmed at aus.ac.in
Tue Sep 12 09:39:02 CEST 2023


Dear Peter sir,
When I upload my cif structure in wien2k,and run the x nn program,  it shows that atoms 7 and 8 are sit at the same equivalent position. If I do the cif2struct then the struct file generated has the same position of atom 7 and 8 and also some other atoms acquire the same position.  But in cif, when I check, the coordinates of atoms 6 and 7 are distinct.

What could be the possible solution of it.

NB: I tried with different conversion of format (using VESTA) but the error remains the same.

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