pymatgen.transformations.defect_transformations module

class AntisiteDefectTransformation(supercell_dim, valences=None, radii=None)[source]

Bases: pymatgen.transformations.transformation_abc.AbstractTransformation

Generates antisite defect structures

Parameters:supecell_dim – Supercell scaling matrix
Returns:
apply_transformation(structure, return_ranked_list=False)[source]
Parameters:
  • structure
  • (Logical or integer) (return_ranked_list) – Use big enough number to return all defect structures
Returns:

scs: Supercells with one antisite defect in each structure.

inverse
is_one_to_many
class InterstitialTransformation(interstitial_specie, supercell_dim, valences=None, radii=None)[source]

Bases: pymatgen.transformations.transformation_abc.AbstractTransformation

Generates interstitial structures from the input structure

Parameters:
  • supercell_dim
  • valences
  • radii
Returns:

apply_transformation(structure, return_ranked_list=False)[source]
Parameters:
  • structure
  • (Logical or integer) (return_ranked_list) – Use big enough number to return all defect structures
Returns:

scs: Supercells with one interstitial defect in each structure.

inverse
is_one_to_many
class SubstitutionDefectTransformation(species_map, supercell_dim, valences=None, radii=None)[source]

Bases: pymatgen.transformations.transformation_abc.AbstractTransformation

Generates substiutional defect structures. The first structure is the supercell of the original structure and is not a defect structure.

Parameters:supecell_dim – Supercell scaling matrix
Returns:
apply_transformation(structure, return_ranked_list=False)[source]
Parameters:
  • structure
  • (Logical or integer) (return_ranked_list) – Use big enough number to return all defect structures
Returns:

scs: Supercells with one substitution defect in each structure.

inverse
is_one_to_many
class VacancyTransformation(supercell_dim, species=None, valences=None, radii=None)[source]

Bases: pymatgen.transformations.transformation_abc.AbstractTransformation

Generates vacancy structures

Parameters:
  • supecell_dim – Supercell scaling matrix
  • species – Species in the structure for which vacancy

transformation is applied :return:

apply_transformation(structure, return_ranked_list=False)[source]
Parameters:
  • structure
  • (Logical or integer) (return_ranked_list) – Use big enough number to return all defect structures
Returns:

scs: Supercells with one vacancy in each structure.

inverse
is_one_to_many