SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
This paper introduces SimplySQS, an automated and reproducible online workflow that streamlines the generation of Special Quasirandom Structures (SQS) using the ATAT mcsqs module by eliminating manual input errors and successfully validating its utility through the accurate modeling of the Pb1-xSrxTiO3 perovskite system.