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_ot7dzwxlbq6z_0
CS_gqclgi22zx8c_0
CS_epi8s9spys86_0
CS_o7gfxt13pmec_0
Calculated Properties
ColabFit ID DS_yk3t004l8dpd_0
Files colabfitspec.json

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