[ase-users] Creating CZTS stucture using spacegroup.crystal

[Alexander Hupfer]

So the CIF file does not specify which sites are occupied by what?

I also tried to read the CIF file [1] with ase, which fails with error:

‘ase/io/cif.py in unread_line(fileobj)
...
UnsupportedOperation: can't do nonzero cur-relative seeks'

[1] http://rruff.geo.arizona.edu/AMS/CIF_text_files/06420_cif.txt
On 12 February 2016 at 13:54:51, Niels Bendtsen Halck (ntben at dtu.dk) wrote:

You can easily make the structure but without knowing how the Cu and Zn are distributed you must do some test with your favorite calculator or guess.  

What I would do is delete either the Cu or the Zn and then replace the Cu/Zn that you have too many after you have created your bulk structure.  

Sincerely  
Niels Bendtsen Halck  
Postdoc  
DTU Energy  
Bygning 309  
2800 Kgs. Lyngby  
ntben at dtu.dk  
________________________________________  
Fra: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] på vegne af Alexander Hupfer [sonium at gmail.com]  
Sendt: 12. februar 2016 13:28  
Til: ase-users at listserv.fysik.dtu.dk  
Emne: [ase-users] Creating CZTS stucture using spacegroup.crystal  

Hi, I’m trying to create a CZTS structure using ase.lattice.spacegroup.crystal based on diffraction data [1]  

This contains the following atom positions:  
atom x y z occ Uiso  
Cu(4d) 0 1/2 1/4 .50 .01300  
Zn(4d) 0 1/2 1/4 .50 .01300  
Cu(2a) 0 0 0 .01516  
Sn(2b) 0 0 1/2 .00711  
S(8i) .75617 .75617 .87208 .00775  

You can see that Cu(4d) and Zn(4d) are on equivalent positions but the a 0.5 occupation means I guess that half of the positions are occupied with the one or the other. Is it possible to create this structure in ASE?  

[1] http://rruff.geo.arizona.edu/AMS/result.php?mineral=Kesterite last entry on page  


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