Dataset
In2Se3_2D_DPGEN
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| Name | In2Se3_2D_DPGEN |
|---|---|
| Extended ID | In2Se3_2D_DPGEN__Wu-Bai-Huang-Ma-Liu-Liu__DS_v4e6t79tt5xh_0 |
| Description | Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models. |
| Authors |
Jing Wu Liyi Bai Jiawei Huang Liyang Ma Jian Liu Shi Liu |
| DOI |
10.60732/a8e05a1b
https://commons.datacite.org/doi.org/10.60732/a8e05a1b https://doi.datacite.org/dois/10.60732%2Fa8e05a1b https://doi.org/10.60732/a8e05a1b Cite as: Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. "In2Se3 2D DPGEN." ColabFit, 2023. https://doi.org/10.60732/a8e05a1b. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
In (40.0%)
Se (60.0%) |
| Number of Configurations | 11,516 |
| Number of Atoms | 248,370 |
| Publication Link | https://doi.org/10.1103/PhysRevB.104.174107 |
| Data Source Link | https://www.aissquare.com/datasets/detail?pageType=datasets&name=In2Se3-2D-dpgen |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_v4e6t79tt5xh_0 |
| Downloads | 9 |
| Files | colabfitspec.json |
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