neighbormodels.neighbors.count_neighbors

count_neighbors(cell_structure: pymatgen.core.structure.Structure, r: float) → neighbormodels.neighbors.NeighborData

Builds a data frame containing neighbor counts grouped over site-index pairs and separation distances.

Parameters:

• cell_structure – A pymatgen Structure object.
• r – Radius of sphere.

Returns:

A named tuple with three field names:

neighbor_count

A pandas DataFrame of neighbor counts aggregated over site-index pairs and separation distances.

sublattice_pairs

A pandas DataFrame of neighbor distances mapped to unique bin intervals.

structure

A copy of the Structure object defining the crystal structure.