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README.md

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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: cc-by-4.0
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: Nb PRM2019
----
-### Cite this dataset  
-Byggmästar, J., Nordlund, K., and Djurabekova, F. _Nb PRM2019_. ColabFit, 2023. https://doi.org/10.60732/a90f7f6e
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_tbpx3pawtlgt_0  
-# Dataset  Name  
-Nb PRM2019  
-### 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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova  
-### Publication  
-https://doi.org/10.1103/PhysRevMaterials.4.093802  
-### Original data link 
-https://gitlab.com/acclab/gap-data/-/tree/master/  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-3787  
-### Number of atoms  
-45641  
-### Elements included  
-Nb  
-### Properties included  
-energy, atomic forces, cauchy stress