Dataset

TdS-PdV_Atari5200


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Name :
TdS-PdV_Atari5200
Extended ID :
TdS-PdV_Atari5200__Wisesa-Andolina-Saidi__DS_yk3t004l8dpd_0
ColabFit ID :
DS_yk3t004l8dpd_0
Files :
colabfitspec.json
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.
Num. Configurations :
44,010
Num. Atoms :
1,975,080
Downloads :
28
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (9.58%) Cu (7.44%) Mg (20.01%) O (54.11%) Pt (4.79%) Zn (4.06%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1021/acs.jpclett.2c03445
Data Source Link :
https://doi.org/10.5281/zenodo.7278341
Other Links :
https://doi.org/10.1021/acs.jpclett.2c03445
Configuration Sets by Name :
Configuration Sets by ID :
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