Development of crystal lattice comparison method invariant to bravais unit cell choice

Abstract

Each three-dimensional crystal structure consists of a set of unit cells which parameters comprehensively describe the location of atoms or atom groups in a crystal. However, the problem of ambiguity of unit cell choice significantly limits the application of existing methods of unit cell parameter identification and comparison. The article proposes a new lattice comparison method based on the unit cell nesting criterion to solve the problem of ambiguity. Results of computational experiments have showed that the developed method not only invariant to the unit cell choice, but also provides high stability to the distortion of a lattice structure.