site_analysis.voronoi_site_collection

class VoronoiSiteCollection(sites: List[site_analysis.site.Site])

Bases: site_analysis.site_collection.SiteCollection

analyse_structure(atoms: List[site_analysis.atom.Atom], structure: pymatgen.core.structure.Structure) → None

Perform a site analysis for a set of atoms on a specific structure.

This method should be implemented in the derived subclass.

Parameters:

• atoms (list(Atom)) – List of Atom objects to be assigned to sites.
• struture (pymatgen.Structure) – Pymatgen Structure object used to specificy the atomic coordinates.

Returns:

None

assign_site_occupations(atoms: List[site_analysis.atom.Atom], structure: pymatgen.core.structure.Structure)

Assigns atoms to sites for a specific structure.

This method should be implemented in the derived subclass

Parameters:

• atoms (list(Atom)) – List of Atom objects to be assigned to sites.
• struture (pymatgen.Structure) – Pymatgen Structure object used to specificy the atomic coordinates.

Returns:

None

Notes

The atom coordinates should already be consistent with the coordinates in structure. Recommended usage is via the analyse_structure() method.