Dataset
TdS-PdV_Atari5200
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| Name | TdS-PdV_Atari5200 |
|---|---|
| Extended ID | TdS-PdV_Atari5200__Wisesa-Andolina-Saidi__DS_yk3t004l8dpd_0 |
| Description | Approximately 45,000 configurations of metal oxides of Mg, Ag, Pt, Cu and Zn, with initial training structures taken from the Materials Project database. |
| Authors |
Pandu Wisesa Christopher M. Andolina Wissam A. Saidi |
| DOI |
10.60732/009ff6b1
https://commons.datacite.org/doi.org/10.60732/009ff6b1 https://doi.datacite.org/dois/10.60732%2F009ff6b1 https://doi.org/10.60732/009ff6b1 Cite as: Wisesa, P., Andolina, C. M., and Saidi, W. A. "TdS-PdV Atari5200." ColabFit, 2023. https://doi.org/10.60732/009ff6b1. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (9.59%) Cu (7.44%) Mg (19.94%) O (54.12%) Pt (4.81%) Zn (4.1%) |
| Number of Configurations | 44,404 |
| Number of Atoms | 1,987,604 |
| Links |
https://doi.org/10.5281/zenodo.7278341 https://doi.org/10.1021/acs.jpclett.2c03445 https://doi.org/10.1021/acs.jpclett.2c03445 |
| Configuration Sets by Name |
CuO — Cu(x)O(y) configurations from TdS-PdV & Atari5200 MgO — All Mg(x)O(y) configurations from TdS-PdV & Atari5200 ZnO — Zn(x)O(y) configurations from TdS-PdV & Atari5200 PtO — Pt(x)O(y) configurations from TdS-PdV & Atari5200 AgO — Ag(x)O(y) configurations from TdS-PdV & Atari5200 |
| Configuration Sets by ID |
CS_2fxe7ucr4y97_0 CS_epi8s9spys86_0 CS_gqclgi22zx8c_0 CS_o7gfxt13pmec_0 CS_ot7dzwxlbq6z_0 |
| Calculated Properties | |
| ColabFit ID | DS_yk3t004l8dpd_0 |
| Files | colabfitspec.json |
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