結晶学を活用した結晶モデル作成支援ソフトウェア「壺車」の2024年更新版

抄録

The author's code for VASP POSCAR handling is updated with new methods developed in 2024. Size "1/N"supercells can be obtained to find identical or smaller size unit cells that may belong to a Bravais lattice with a lower degree of freedom if deviations from rigid requirements for each Bravais lattice are allowed. Sortable number "message digests" of the configuration of different species on a (sub)lattice can be derived, which is useful for eliminating identical configurations in exhaustive combinatorial searches of species distributions. A molecule containing a given atom can be extracted from, for example, a molecular crystal supercell with many molecules.