Datasets:

colabfit
/

MoNbTaVW_PRB2021

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: MoNbTaVW PRB2021

Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. MoNbTaVW PRB2021. ColabFit, 2023. https://doi.org/10.60732/00dc545a

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_0shp3qrqk9k9_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

MoNbTaVW PRB2021

Description

This dataset was originally designed to fit a GAP model for the Mo-Nb-Ta-V-W quinary system that was used to study segregation and defects in the body-centered-cubic refractory high-entropy alloy MoNbTaVW.

Dataset authors

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova

Publication

https://doi.org/10.1103/PhysRevB.104.104101

Original data link

https://doi.org/10.23729/1b845398-5291-4447-b417-1345acdd2eae

License

CC-BY-4.0

Number of unique molecular configurations

2329

Number of atoms

127913

Elements included

Mo, Nb, Ta, V, W

Properties included

energy, atomic forces, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Byggmästar, J., Nordlund, K., and Djurabekova, F. MoNbTaVW PRB2021. ColabFit, 2023. https://doi.org/10.60732/00dc545a