Dataset
Cu_FHI-aims_NPJCM_2021
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| Name | Cu_FHI-aims_NPJCM_2021 |
|---|---|
| Extended ID | Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0 |
| Description | Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms. |
| Authors |
Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi Thomas Hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz |
| DOI |
10.60732/c712b78a
https://commons.datacite.org/doi.org/10.60732/c712b78a https://doi.datacite.org/dois/10.60732%2Fc712b78a https://doi.org/10.60732/c712b78a Cite as: Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C., and Drautz, R. "Cu FHI-aims NPJCM 2021." ColabFit, 2023. https://doi.org/10.60732/c712b78a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Cu (100.0%) |
| Number of Configurations | 46,583 |
| Number of Atoms | 308,679 |
| Links |
https://doi.org/10.5281/zenodo.4734035 https://doi.org/10.1038/s41524-021-00559-9 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_39v8vn61tlzl_0 |
| Files | colabfitspec.json |
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