It is well-known in the mathematical programming (optimization) community that problem formulations can introduce degeneracy or symmetry . Moreover, alternate model formulations that break symmetry/degeneracy are essential for many integer programming (optimization) algorithms . Much effort in the operations research community focuses on how to model problems to avoid degeneracy/symmetry and how these features can impact algorithm performance. Likewise, symmetries have also been addressed for traditional de-sign of experiments (e.g., using discrete search spaces with constraints imposed in advance). In a similar vein, we devote attention to avoiding degeneracy and symmetry in a materials-specific context.