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SHRY

  • Openness:3 ★★★
  • Document quality:2 ★★☆

A python tool for generating symmetry-inequivalent supercell structures from a CIF file containing site occupancy information. SHRY can be used as a command-line tool as well as a module in a python script.

Information
Last Update:2022/07/13

Official site

https://github.com/giprayogo/SHRY

License

MIT license

Availability

Implemented in Python. It works on Mac, Linux, and Windows.
Core Developers
  • G.I. Prayogo (Japan Advanced Institute of Science and Technology)
  • K. Nakano (Japan Advanced Institute of Science and Technology, International School for Advanced Studies)
Target substance/model
  • Solid solutions
  • Alloy
Physical quantities that can be computed symmetry-inequivalent crystal structures
Methodology

Density functional method
Parallelization

Not parallelized at present.
Related App
Related keywords
Document

SHRY: Application of Canonical Augmentation to the Atomic Substitution Problem, G.I. Prayogo*, A. Tirelli, K. Utimula, K. Hongo, R. Maezono, and K. Nakano*, J. Chem. Inf. Model., 62, 2909-2915 (2022).
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