First-principles investigation of phase stability in substoichiometric zirconium carbide under high pressure

This is a data set that supports a first-principles investigation into the phase stability of zirconium carbide under high pressure. High throughput density function theory data is used to train a cluster expansion. The trained model is used to sample the phase space of the substoichiometric ZrC system into high pressures. This sampling sheds insight on how pressure affects the stability and partial vacancy ordering in the ZrC system.