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

![Current release](https://img.shields.io/github/v/release/orex/supercell)

### 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/


