pymatgen.transformations.defect_transformations module¶
This module defines classes for point defect transformations on structures
-
class
DefectTransformation
(scaling_matrix, defect)[source]¶ 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)[source]¶ - 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