Dataset

PtNi_alloy_NPJ2022


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Name :
PtNi_alloy_NPJ2022
Extended ID :
PtNi_alloy_NPJ2022__Han-Barcaro-Fortunelli-Lysgaard-Vegge-Hansen__DS_l3xhsrlgu8tq_0
ColabFit ID :
DS_l3xhsrlgu8tq_0
Files :
colabfitspec.json
Description :
DFT dataset consisting of 6828 resampled Pt-Ni alloys used for training an NNP. The energy and forces of each structure in the resampled database are calculated using DFT. All reference DFT calculations for the training set of 6828 Pt-Ni alloy structures have been performed using the Vienna Ab initio Simulation Package (VASP) with the spin-polarized revised Perdew-Burke-Ernzerhof (rPBE) exchange-correlation functional.
Authors :
Shuang Han, Giovanni Barcaro, Alessandro Fortunelli, Steen Lysgaard, Tejs Vegge, Heine Anton Hansen
DOI :
10.60732/9d0ff0eb https://commons.datacite.org/doi.org/10.60732/9d0ff0eb https://doi.datacite.org/dois/10.60732%2F9d0ff0eb https://doi.org/10.60732/9d0ff0eb Cite as: Han, S., Barcaro, G., Fortunelli, A., Lysgaard, S., Vegge, T., and Hansen, H. A. "PtNi alloy NPJ2022." ColabFit, 2023. https://doi.org/10.60732/9d0ff0eb.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
6,820
Num. Atoms :
1,072,856
Downloads :
21
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ni (57.93%) Pt (42.07%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41524-022-00807-6
Data Source Link :
https://zenodo.org/record/5645281#.Y2CPkeTMJEa
Configuration Sets by Name :
Configuration Sets by ID :
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