I’m using pymatgen to convert POSCARs to primitive cells but I noticed that the order of the species is automatically rearranged. Since the order is important to match my POTCARs, I’d like to maintain the existing order. Looking in
CifWriter, it seems like any
symprec other than
None triggers a deterministic site ordering. Is there any way around this that I’m missing?
from pymatgen.core.structure import Structure struc = Structure.from_file(file_name) struc = struc.get_primitive_structure(tolerance=SYMPREC) struc.to(fmt='poscar', filename='POSCAR-prim.vasp')