Christopher Sutton,
Luca M. Ghiringhelli,
Takenori Yamamoto,
Yury Lysogorskiy,
Lars Blumenthal,
Thomas Hammerschmidt,
Jacek R. Golebiowski,
Xiangyue Liu,
Angelo Ziletti,
Matthias Scheffler,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
3,000 Al-Ga-In sesquioxides with energies and band gaps. Relaxed and Vegard's Law geometries with formation energy and band gaps at DFT-PBE level of theory of (Alx-Gay-Inz)2O3 oxides, x+y+z=1. Contains all structures from the NOMAD 2018 Kaggle challenge training and leaderboard data. The formation energy and bandgap energy were computed by using the PBE exchange-correlation DFT functional with the all-electron electronic structure code FHI-aims with tight setting.