neighbormodels.neighbors.extract_neighbor_distance_data

extract_neighbor_distance_data(cell_structure: pymatgen.core.structure.Structure, all_neighbors: List[List[Union[typing.Tuple[pymatgen.core.sites.PeriodicSite, float, int], NoneType]]], unordered_pairs: bool) → Dict[str, Union[typing.List[str], typing.List[float], typing.List[int]]]

Extracts the site indices, site species, and neighbor distances for each pair and stores it in a dictionary.

Parameters:

• cell_structure – A pymatgen Structure object.
• all_neighbors – A list of lists containing the neighbors for each site in the structure.
• unordered_pairs – Treat site-index pairs as unordered if True.

Returns:

A dictionary of site indices, site species, and neighbor distances for each pair.