Hello, pymatgen users! Now I have a disordered structures with fractional occupancy, i.e. metastable bixbyite Y6WO12.
Among this, the two Wyckoff sites 8a and 24d were occupied simultaneously with 75%Y,12.5%W and 12.5% vacancies.
x y z Occ. U Site Sym.
1 O O1 0.08333 0.37087 0.14708 1.000 0.000 48e 1
2 Y Y2 0.28508 0.00000 0.25000 0.750 0.000 24d 2…
3 W W3 0.28508 0.00000 0.25000 0.125 0.000 24d 2…
4 Y Y4 0.00000 0.00000 0.00000 0.750 0.000 8a .-3.
5 W W5 0.00000 0.00000 0.00000 0.125 0.000 8a .-3.
I want to construct the ordered structure model and calculate the formation energy or band structure by VASP calculation. Can i do this by Class EnumerateStructureTransformation in pymatgen.transformations.advanced_transformations module? Is it a feasible method to handle this problem?