Dataset
Hydrogen-induced_insulating_state_SmNiO3
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| Name | Hydrogen-induced_insulating_state_SmNiO3 |
|---|---|
| Extended ID | Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0 |
| Description | A dataset of DFT-calculated energies created to investigate the effect of hydrogen doping on the crystal structure and the electronic state in SmNiO3.Configuration sets include sets for apically and side-bonded hydrogen atoms for 1-9 hydrogen atoms. |
| Authors |
Kunihiko Yamauchi Ikutaro Hamada |
| DOI |
10.60732/b834b71f
https://commons.datacite.org/doi.org/10.60732/b834b71f https://doi.datacite.org/dois/10.60732%2Fb834b71f https://doi.org/10.60732/b834b71f Cite as: Yamauchi, K., and Hamada, I. "Hydrogen-induced insulating state SmNiO3." ColabFit, 2024. https://doi.org/10.60732/b834b71f. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
H (15.15%)
Ni (16.97%) O (50.91%) Sm (16.97%) |
| Number of Configurations | 3,318 |
| Number of Atoms | 156,419 |
| Publication Link | https://doi.org/10.48550/arXiv.2210.07656 |
| Data Source Link | https://doi.org/10.24435/materialscloud:4w-qm |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_r1sl5dye35kg_0 |
| Downloads | 5 |
| Files | colabfitspec.json |
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