[ase-users] reading CIF

[Chaudhry, Anurag]

Hello,

I would like to read a CIF file (example attached) into Atoms object and then write out a VASP POSCAR file with primitive cell dimensions.

I know of the following procedure..

import ase.io.vasp
import ase.io.cif
atoms = ase.io.cif.read_cif("As.cif")
ase.io.vasp.write_vasp("POSCAR", atoms, direct=True)

this generates a POSCAR for a cell with 36 atoms in it.  and VASP OUTCAR notes ...
----------------
Lattice vectors:

A1 = (   1.9521390097,  -1.8239869911,   1.0395035879)
A2 = (   1.9521390097,   0.2919339149,  -2.0790071771)
A3 = (  -7.5708340585,   4.5961592277,   3.1185107669)

   3 primitive cells build up your supercell.
-----------------
I was wondering if it is possible to write out POSCAR for the primitive cell which will have 12 atoms.  Any comments/suggestion is appreciated.

Thanks,
Anurag

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