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pythonpymatgen

Converting a primitive structure to conventional standard with pymatgen?


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


Solution

  • To do this, use the SpacegroupAnalyzer object.

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