Dataset
NMD-18
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| Name | NMD-18 |
|---|---|
| Extended ID | NMD-18__Sutton-Ghiringhelli-Yamamoto-Lysogorskiy-Blumenthal-Hammerschmidt-Golebiowski-Liu-Ziletti-Scheffler__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
https://commons.datacite.org/doi.org/10.60732/e4af85f8 https://doi.datacite.org/dois/10.60732%2Fe4af85f8 https://doi.org/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. https://doi.org/10.60732/e4af85f8. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress electronic_band_gap formation_energy |
| Elements |
Al (14.88%) Ga (12.31%) In (12.81%) O (60.0%) |
| Number of Configurations | 3,000 |
| Number of Atoms | 185,070 |
| Links |
https://qmml.org/datasets.html https://doi.org/10.1038/s41524-019-0239-3 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_of1clsgf4nab_0 |
| Files | colabfitspec.json |
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