# Shry: Application of Canonical Augmentation to the Atomic Substitution Problem

@article{Prayogo2021ShryAO, title={Shry: Application of Canonical Augmentation to the Atomic Substitution Problem}, author={Genki Imam Prayogo and Andrea Tirelli and Keishu Utimula and Kenta Hongo and Ryo Maezono and Kousuke Nakano}, journal={Journal of Chemical Information and Modeling}, year={2021}, volume={62}, pages={2909 - 2915} }

A common approach for studying a solid solution or disordered system within a periodic ab initio framework is to create a supercell in which certain amounts of target elements are substituted with other elements. The key to generating supercells is determining how to eliminate symmetry-equivalent structures from many substitution patterns. Although the total number of substitutions is on the order of trillions, only symmetry-inequivalent atomic substitution patterns need to be identified, and…

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