Dataset

Nb_PRM2019



Download Dataset XYZ file

Name Nb_PRM2019
Extended ID Nb_PRM2019_ByggmastarNordlundDjurabekova__DS_tbpx3pawtlgt_0
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
Elements Nb (100.0%)
Number of Data Objects 3,787
Number of Configurations 3,787
Number of Atoms 45,641
Links https://doi.org/10.1103/PhysRevMaterials.4.093802
https://gitlab.com/acclab/gap-data/-/tree/master/
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_tbpx3pawtlgt_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.