pymatgen.transformations.defect_transformations module

This module defines classes for point defect transformations on structures

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)

Parameters

structure – (bulk structure to be scaled up - typically conventional unit cell)

Returns

defect_structure, with charge applied

property inverse

Not implemented

property is_one_to_many

False

Type

Returns