VoroTop

The following filter files were generated using VoroTypes, which deterministically enumerates all combinatorial types of Voronoi cells that can arise from infinitesimal perturbations of a crystal structure. Filters are listed below for 1,121 of 1,300 stable materials from the Materials Project database, spanning all seven crystal systems and 91 space groups. Each filter can be used directly with VoroTop or with the VoroTop modifier in OVITO.

For every structure, up to three nested filter variants are provided: primary ⊆ default ⊆ all. The primary filter contains only the primary resolutions of each degenerate vertex — the smallest and computationally easiest filter, appropriate for theoretical T → 0 analysis. The default filter additionally contains the fully-resolved secondary types that occur with small but positive frequency at any T > 0 — recommended for finite-temperature MD trajectories. The all filter further includes partially-resolved types in which a degenerate vertex may remain unresolved — recommended when the perturbation is too small to break the degeneracy in any numerical sense. In each column, the number of Weinberg types is shown as a link to the corresponding filter file; blank entries indicate that the structure did not complete within the 300 s time budget used for this library.

The CIF file used to generate each filter is also available for download. For additional pre-built filters for common structure types (BCC, FCC, HCP, etc.), see the Download page. To generate filters for structures not listed here, use VoroTypes or VoroTop's -mf option.