VOLT
Plugins

Centrosymmetry Parameter

Measure local centrosymmetry as a fast way to highlight disorder and defect-rich regions.

Parameters

ParameterTypeDefaultDescription
num_neighborsint12Number of nearest neighbors to consider. Use a value consistent with the lattice you expect.
modestringconventionalCSP calculation mode. Options: conventional, matching.

Output

The plugin writes two parquet files per frame.

{outputBase}_centrosymmetry.parquet

Summary statistics for the frame.

interface HistogramBin {
    bin: int;
    start: float;
    end: float;
    count: int;
}

interface CentrosymmetryOutput {
    main_listing: {
        total_atoms: int;
        histogram_bins: int;
        histogram_bin_size: float;
        max_csp: float;
        histogram_start: float;
        histogram_end: float;
    };
    sub_listings: {
        histogram: HistogramBin[];
    };
}

{outputBase}_atoms.parquet

Per-atom data in AtomisticExporter format, consumed by the VOLT viewer for 3D rendering. Atoms are grouped into a single "All" bucket.

interface Atom {
    id: int;
    pos: [float, float, float];
    structure_id: int;
    structure_name: string;
    cluster_id: int;
    csp: float;
}

interface AtomsOutput {
    main_listing: {
        total_atoms: int;
        structure_count: int;
    };
    sub_listings: {
        structures: Array<{
            structure_id: int;
            structure_name: string;
            atom_count: int;
        }>;
    };
    export: {
        AtomisticExporter: {
            [bucketName: string]: Atom[];
        };
    };
}

See Also

Coordination Analysis

Count neighbors within a cutoff and compute a radial distribution function for the frame.

Voronoi Analysis

Compute a per-atom Voronoi tessellation reporting topological coordination, atomic volume, and cavity radius.

On this page

ParametersOutput{outputBase}_centrosymmetry.parquet{outputBase}_atoms.parquetSee Also