Plugins
Coordination Analysis
Compute coordination numbers and nearest neighbor statistics for each atom.
Overview
Coordination Analysis computes coordination numbers and nearest neighbor statistics for each atom. It analyzes local atomic environments and detects under/over-coordinated atoms, which can indicate defects or surface sites.
Parameters
| Parameter | Type | Default | Description |
|---|---|---|---|
cutoff | float | 3.2 | Cutoff radius for neighbor search. |
rdfBins | int | 500 | Number of bins for radial distribution function (RDF) calculation. |
Output
{outputBase}_coordination.msgpack
interface PerAtomProperties {
id: int;
coordination: int;
}
interface CoordinationOutput {
main_listing: {
cutoff: float;
rdf: {
// radial distance bins
x: float[];
// RDF values per bin
y: float[];
};
};
"per-atom-properties": PerAtomProperties[];
}