Data and code for "Zr-Al-C MAX phases stabilized by carbon vacancies"

The repository contains the codes to postprocess the mattersim+phonopy-qha calculation (that must be done in first place, following instead the instructions at
https://github.com/croncagl/MatterSim-Phonopy-QHA, for a given set of structures) and calculate the ternary convex hull, including configurational entropies and the liquid phase gibbs energies.

The README file gives the detailed instructions on how to organize the workspace and how to run and eventually modify the python scripts.
 

The repository also contains some already prepared data to reproduce figure 8 of the manuscript.