Unique configurations for 441 MoS2 supercell (4 dopants)

Alloy Theoretic Automated Toolkit (ATAT)
1

Hello,

I am using ATAT to study a 441 supercell of MoS2. I need to generate a complete list of all unique symmetry-distinct arrangements possible when replacing 4 Mo atoms with 4 Cr atoms (concentration x=0.25).

I am looking for the specific ATAT command or workflow to:

  1. Enumerate every possible unique configuration within this fixed 16-site supercell.

  2. Output these configurations directly into str.out or VASP POSCAR files.

  3. Ensure that the enumeration captures all distinct symmetries allowed by the lattice.

If there is a way to filter the enumeration to output only the x=0.25 structures, please let me know.

Thank you.

2

Hello,

for this specific task, I can recommend to use software Supercell ( Supercell ). It will enumerate all possible configurations and return the symmetry-unique combinations (in CIF, but conversion to POSCAR format is easy) of atomic positions.

3

Thanks for your reply