sqsgenerator

sqsgenerator is a Python package, which allows you to generate optimised Special-Quasirandom-Structures (SQS). Therefore the package use Warren-Cowley Short-Range-Order (SRO) parameters to quantify randomness. sqsgenerator can be also used to analyse SRO parameters in existing structures. The core routines are written in C++.

Documentation: https://sqsgenerator.readthedocs.io/en/latest/

Source code: https://github.com/dgehringer/sqsgenerator

Reference: D. Gehringer, M. Friák, D. Holec: "Models of configurationally-complex alloys made simple". Comput. Phys. Commun., 286, 108664 (2023). DOI: 10.1016/j.cpc.2023.108664