Dataset

Nb_PRM2019

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Name :

Nb_PRM2019

Extended ID :

Nb_PRM2019__Byggmastar-Nordlund-Djurabekova__DS_tbpx3pawtlgt_0

ColabFit ID :

DS_tbpx3pawtlgt_0

Files :

colabfitspec.json

Description :

This dataset was designed to enable machine-learning of Nb elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.

Authors :

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova

DOI :

10.60732/a90f7f6e https://commons.datacite.org/doi.org/10.60732/a90f7f6e https://doi.datacite.org/dois/10.60732%2Fa90f7f6e https://doi.org/10.60732/a90f7f6e Cite as: Byggmästar, J., Nordlund, K., and Djurabekova, F. "Nb PRM2019." ColabFit, 2023. https://doi.org/10.60732/a90f7f6e.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

3,787

Num. Atoms :

45,641

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Nb (100.0%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1103/PhysRevMaterials.4.093802

Data Source Link :

https://gitlab.com/acclab/gap-data/-/tree/master/

Configuration Sets by Name :

Configuration Sets by ID :

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