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Update README.md
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grossoba authored Apr 27, 2023
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Expand Up @@ -25,6 +25,6 @@ The folders contain respectively:
- 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
- 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

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