Supporting Data for Accessible Chemical Space for Metal Nitride Perovskites

This repository contains the research data generated for Accessible Chemical Space for Metal Nitride Perovskites aiming at discovering new stable nitride perovskites.

Folder Architecture

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