uf3.data.geometry.get_supercell

get_supercell(geometry: ase.atoms.Atoms, r_cut: float = 10, sort_indices: bool = False) → ase.atoms.Atoms

Generate supercell, centered on original unit cell, with sufficient number of images along each lattice vector direction to ensure that atoms within the unit cell may interact with neighbors (in periodic images) at distances of r_cut or more.

Parameters

• geometry (ase.Atoms) – configuration with periodic boundary conditions.

• r_cut (float) – radial cutoff, default = 10.

• sort_indices (bool) – sort images by distance to origin.

Returns

ase.Atoms with maximum distances.

Return type

supercell