rocksalt

sisl.geom.rocksalt(alat, atoms, orthogonal=False)

Two-element rocksalt lattice with 2 (non-orthogonal) or 8 atoms (orthogonal)

This is equivalent to the NaCl crystal structure (halite).

Parameters

  • alat (float) – lattice parameter

  • atoms (list) – a list of two atoms that the crystal consists of

  • orthogonal (bool, optional) – whether the lattice is orthogonal or not