Dataset

CrCoNi_Cao_2022


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Name :
CrCoNi_Cao_2022
Extended ID :
CrCoNi_Cao_2022__Cao-Sheriff-Freitas__DS_z2mkok0egrm8_0
ColabFit ID :
DS_z2mkok0egrm8_0
Files :
colabfitspec.json
Description :
Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors)
Authors :
Yifan Cao, Killian Sheriff, Rodrigo Freitas
DOI :
10.60732/76208b62 https://commons.datacite.org/doi.org/10.60732/76208b62 https://doi.datacite.org/dois/10.60732%2F76208b62 https://doi.org/10.60732/76208b62 Cite as: Cao, Y., Sheriff, K., and Freitas, R. "CrCoNi Cao 2022." ColabFit, 2024. https://doi.org/10.60732/76208b62.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
1,257
Num. Atoms :
108,684
Downloads :
63
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Co (33.33%) Cr (33.33%) Ni (33.33%)
Methods :
DFT-PBE
Software :
VASP 6.2.1
Publication Link :
https://doi.org/10.1073/pnas.2322962121
Data Source Link :
https://github.com/yifan-henry-cao/MachineLearningPotential/blob/main/Training_datasets/Training_Cao_20220823.cfg
Other Links :
https://arxiv.org/abs/2311.01545
Configuration Sets by Name :
Configuration Sets by ID :
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