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

[Niels Bendtsen Halck]

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