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Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals.
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A a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals. It uses supercell approximation and enumeration algorithm to convert structures with vacancies and/or substitution to "binary" occupied. The program mostly uses to prepare DFT calculations of battery matrials, semiconductors etc.
The supercell program paper (open-access):
Okhotnikov, K., Charpentier, T., & Cadars, S. (2016). Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals. Journal of Cheminformatics, 8(1), 17. http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0129-3