Converting a primitive structure to conventional standard with pymatgen?

Question

How do I convert a primitive structure to the conventional standard representation with pymatgen?

score 1 · Accepted Answer · answered Oct 05 '17 at 21:51

1

To do this, use the SpacegroupAnalyzer object.

from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
SGA = SpacegroupAnalyzer(primitive_structure)
conventional_structure = SGA.get_conventional_standard_structure()

answered Oct 05 '17 at 21:51

John Dagdelen

41
5

Converting a primitive structure to conventional standard with pymatgen?

1 Answers1