Accessible Chemical Space for Metal Nitride Perovskites
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https://zenodo.org/record/8154748
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资源简介：
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
创建时间：
2023-07-19
