Hello All,
Is there a module in Pymatgen that can construct supercells based on partial occupancy or Wyckoff position? As an example, Li6PS5Cl in the literature has different experimental studies, and they have shown the coordinates, partial occupancy, and Wyckoff position. (From Vesta)
x y z Occ. U Site Sym.
1 Li Li1 0.31610 0.31610 -0.02290 0.440 0.088 48h …m
2 P P 0.50000 0.50000 0.50000 1.000 0.046 4b -43m
3 Cl Cl1 0.00000 0.00000 0.00000 0.370 0.016 4a -43m
4 Cl Cl2 0.75000 0.75000 0.75000 0.630 0.041 4d -43m
5 S S1 0.00000 0.00000 0.00000 0.630 0.016 4a -43m
6 S S2 0.75000 0.75000 0.75000 0.370 0.041 4d -43m
7 S S3 0.12110 -0.01211 0.62110 1.000 0.058 48h …m
In MP, we have the unit cell, but that is based on some other approximations.
A supercell with partial occupancy would be a great feature. If that is already implemented, that would be great.
Asif