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Name PtNi_alloy_NPJ2022
Extended ID PtNi_alloy_NPJ2022_HanBarcaroFortunelliLysgaardVeggeHansen__DS_l3xhsrlgu8tq_0
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

Cite as: Han, S., Barcaro, G., Fortunelli, A., Lysgaard, S., Vegge, T., and Hansen, H. A. "PtNi alloy NPJ2022." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Ni (57.93%)
Pt (42.07%)
Number of Data Objects 6,828
Number of Configurations 6,828
Number of Atoms 1,074,161
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_l3xhsrlgu8tq_0
Files colabfitspec.json

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