pymatgen.transformations.defect_transformations module

class AntisiteDefectTransformation(supercell_dim, valences=None, radii=None)

Bases: pymatgen.transformations.transformation_abc.AbstractTransformation

Generates antisite defect structures

Parameters:supecell_dim – Supercell scaling matrix Returns:

apply_transformation(structure, return_ranked_list=False)

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)

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)

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)

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)

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)

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)

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