[Wien] cif2struct

[Laurence Marks]

You mean 7&8, 9&10 etc. Remember that 0.0 and 1.0 are the same for
fractional coordinates.

--
Professor Laurence Marks (Laurie)
Walter P Murphy Professor Emeritus
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Sep 12, 2023, 16:39 Burhan Ahmed <burhan.ahmed at aus.ac.in> wrote:

> 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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