Accessible Chemical Space for Metal Nitride Perovskites

Supporting data to manuscript "Accessible Chemical Space for Metal Nitride Perovskites"

The folders contain respectively:

• 25_Candidates_HSE06: The structures of the 25 candidates presented in the manuscript and relaxed with HSE06
• Competing_phases: The structures of the 86 competing phases considered for thermodynamic stability and relaxed with HSE06
• Json_summaries: Json files containing all the relevant information. This includes structures and energies for:
  • the 279 candidates in 15 possible tilts
  • the lowest energy tilted structure for all 279 candidates
  • the intermediate structures found during the phonon mapping process
  • the ten lowest energy structures for each of the 25 candidates obtained with AIRSS
  • the summary of all lowest-energy structures identified in both workflows
  • the materials already reported in literature and recomputed in this work
  • the energy above the hull for all considered structures calculated with HSE06 and PBEsol
• Switching_paths: The structures along the switching path and the Born effective charges of the material calculated in the initial configuration