pymatgen.analysis.defects.defect_transformations module

This module defines classes for point defect transformations on structures

class DefectTransformation(scaling_matrix, defect)[source]

Bases: 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)[source]
Parameters:

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

Returns:

defect_structure, with charge applied

property inverse[source]

Not implemented

property is_one_to_many[source]

False

Type:

Returns