neighbormodels.neighbors.get_neighbor_distances_data_frame

get_neighbor_distances_data_frame(cell_structure: pymatgen.core.structure.Structure, r: float) → pandas.core.frame.DataFrame

Get data frame of pairwise neighbor distances for each atom in the unit cell, out to a distance r.

Parameters:

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

Returns:

A pandas DataFrame of pairwise neighbor distances.