Download Dataset XYZ file

Name NMD-18
Extended ID NMD-18_SuttonGhiringhelliYamamotoLysogorskiyBlumenthalHammerschmidtGolebiowskiLiuZilettiScheffler__DS_of1clsgf4nab_0
Description 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.
Authors Christopher Sutton
Luca M. Ghiringhelli
Takenori Yamamoto
Yury Lysogorskiy
Lars Blumenthal
Thomas Hammerschmidt
Jacek R. Golebiowski
Xiangyue Liu
Angelo Ziletti
Matthias Scheffler
DOI 10.60732/e4af85f8

Cite as: Sutton, C., Ghiringhelli, L. M., Yamamoto, T., Lysogorskiy, Y., Blumenthal, L., Hammerschmidt, T., Golebiowski, J. R., Liu, X., Ziletti, A., and Scheffler, M. "NMD-18." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Al (14.88%)
Ga (12.31%)
In (12.81%)
O (60.0%)
Number of Data Objects 3,000
Number of Configurations 3,000
Number of Atoms 185,070
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_of1clsgf4nab_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.