I am using VASP package to model a material that has fractional site occupancies. An appropriate supercell (cif) was generated using
supercell package and converted to
POSCAR using VESTA. Then the structural relaxation was performed. Now I have the relaxed structure (
CONTCAR) and I want to analyze its space group.
pymatgen, but it doesn't seem to be working for fractional site occupant materials, because the original
POSCAR structure is
Pm-3m, however is identified as
P4/mmm by pymatgen.
Is there any other tool I can use to analyze such structures?