Mixed Ternary Chalcogenide Phase Change Materials
Code written for the paper “First-Principles Thermodynamic Analysis of Ternary Chalcogenide Phase Change Materials” by Adams et al. It covers the full workflow: downloading parent binary structures from the Materials Project, identifying candidate tie-line pairs, generating disordered ternary structures from charge-balanced vacancy defect reactions, enumerating symmetrically distinct orderings, and producing Materials Project–compatible VASP inputs for DFT calculations.