pymatgen.transformations.defect_transformations module

class DefectTransformation(scaling_matrix, defect)

Bases: pymatgen.transformations.transformation_abc.AbstractTransformation

Generates Defect structures based on pymatgen Defect Core classes

Parameters:

• scaling_matrix – Supercell scaling matrix
• defect – Defect pymatgen object NOTE: defect.bulk_structure should be same as provided structure in the apply_transformation step

apply_transformation(structure)

:param structure (bulk structure to be scaled up - typically conventional unit cell) :return:

defect_structure, with charge applied

inverse

is_one_to_many