Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals.

About

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

Compiled program + manual:

https://orex.github.io/supercell/