Accessible Chemical Space for Metal Nitride Perovskites

<p>Supporting data to manuscript &quot;Accessible Chemical Space for Metal Nitride Perovskites&quot;</p> <p>The folders contain respectively:</p> <ul> <li>25_Candidates_HSE06: The structures of the 25 candidates presented in the manuscript and relaxed with HSE06</li> <li>Competing_phases: The structures of the 86 competing phases considered for thermodynamic stability and relaxed with HSE06</li> <li>Json_summaries: Json files containing all the relevant information. This includes structures and energies for: <ul> <li>the 279 candidates in 15 possible tilts</li> <li>the lowest energy tilted structure for all 279 candidates</li> <li>the intermediate structures found during the phonon mapping process</li> <li>the ten lowest energy structures for each of the 25 candidates obtained with AIRSS</li> <li>the summary of all lowest-energy structures identified in both workflows</li> <li>the materials already reported in literature and recomputed in this work</li> <li>the energy above the hull for all considered structures calculated with HSE06 and PBEsol</li> </ul> </li> <li>Switching_paths: The structures along the switching path and the Born effective charges of the material calculated in the initial configuration</li> </ul>