Plugins
Centrosymmetry Parameter
Calculate the centrosymmetry parameter (CSP) to detect point defects, surfaces, and dislocation cores.
Overview
Centrosymmetry Parameter calculates the CSP for each atom to detect point defects, surfaces, and dislocation cores. It is a widely used measure for visualizing crystal defects in atomistic simulations.
Parameters
| Parameter | Type | Default | Description |
|---|---|---|---|
numNeighbors | int | 12 | Number of nearest neighbors to consider (even integer, ≤ 32). E.g., 12 for FCC, 8 for BCC. |
mode | string | conventional | CSP calculation mode. Options: conventional, matching. |
Output
{outputBase}_centrosymmetry.msgpack
interface PerAtomProperties {
id: int;
csp: float;
}
interface CentrosymmetryOutput {
main_listing: {
total_atoms: int;
histogram_bins: int;
histogram_bin_size: float;
max_csp: float;
histogram_counts: int[];
histogram_interval: {
start: float;
end: float;
};
};
"per-atom-properties": PerAtomProperties[];
}