pymatgen.analysis.defects.core

Classes representing defects.

Functions

center_structure(structure, ref_fpos)	Shift the sites around a center.
get_element(sp_el)	Get the element from a species or element.
get_vacancy(structure, isite, **kwargs)	Get a vacancy defect from a structure and site index.
perturb_sites(structure, distance[, ...])	Performs a random perturbation.
update_structure(structure, site, defect_type)	Update the structure with the defect site.

Classes

Adsorbate(structure, site[, multiplicity, ...])	Subclass of Interstitial with a different name.
Defect(structure, site[, multiplicity, ...])	Abstract class for a single point defect.
DefectComplex(defects[, oxi_state])	A complex of defects.
DefectType(value)	Defect type, for sorting purposes.
Interstitial(structure, site[, ...])	Interstitial Defect.
NamedDefect(name, bulk_formula, element_changes)	Class for defect definition without the UC structure.
Substitution(structure, site[, ...])	Single-site substitutional defects.
Vacancy(structure, site[, multiplicity, ...])	Class representing a vacancy defect.