Shry: Application of Canonical Augmentation to the Atomic Substitution Problem

  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},
  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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