neighbormodels.neighbors.count_neighbors¶
-
count_neighbors
(cell_structure: pymatgen.core.structure.Structure, r: float, unordered_pairs: bool = True) → neighbormodels.neighbors.NeighborData[source]¶ 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.
- unordered_pairs – Treat site-index pairs as unordered if True (default True).
Returns: A named tuple with three field names:
data_frame
A pandas
DataFrame
of neighbor counts aggregated over site-index pairs and separation distances.bins_data_frame
A pandas
DataFrame
of neighbor distances mapped to unique bin intervals.structure
A copy of the
Structure
object defining the crystal structure.
- cell_structure – A pymatgen