Wigner-Seitz Defect Analysis
Identify vacancies, interstitials and antisites by comparing the current configuration against a reference lattice using Wigner-Seitz cells.
Parameters
| Parameter | Type | Default | Description |
|---|---|---|---|
reference | frame | — | Reference frame defining the lattice sites. Required; its atom count generally differs from the current frame, which is how vacancies and interstitials are detected. |
affineMapping | select | off | Affine mapping applied before site assignment. Options: off, toReference (map to reference cell), toCurrent (map to current cell). |
eliminateCellDeformation | boolean | false | Eliminate cell deformation before site assignment. |
minimumImageConvention | boolean | true | Use the minimum image convention for site assignment. |
Output
The plugin writes two parquet files per frame.
{outputBase}_wigner_seitz.parquet
Per-site summary for the frame. main_listing holds the defect tallies; per-site-properties lists every reference site with its occupancy.
interface WignerSeitzSite {
site_index: int;
site_id: int;
pos: [float, float, float];
occupancy: int;
}
interface WignerSeitzOutput {
main_listing: {
vacancy_count: int;
interstitial_count: int;
antisite_count: int;
occupied_count: int;
total_sites: int;
total_current_atoms: int;
};
"per-site-properties": WignerSeitzSite[];
}{outputBase}_atoms.parquet
Per-atom data in AtomisticExporter format, consumed by the VOLT viewer for 3D rendering. The rows are a synthetic frame built from the reference sites (plus one extra record per excess occupant), so vacancies — which have no current atom — are still rendered. Atoms are bucketed by defect role under group names Vacancy, Occupied, Antisite, and Interstitial. Each atom entry includes the standard atomistic fields plus:
interface WignerSeitzAtomFields {
occupancy: int;
}Surfaced in VOLT as the Wigner-Seitz Model exposure and exported as a .glb scene.
See Also
- Displacements Analysis — per-atom displacement vectors against a reference frame
- Atomic Strain — deformation measures relative to a reference configuration
- Voronoi Analysis — atomic volumes and cavities as an alternative defect signature