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End of preview. Expand in Data Studio
Cite this dataset
Szlachta, W. J., Bartók, A. P., and Csányi, G. W-14. ColabFit, 2023. https://doi.org/10.60732/8d093f34
Cite this dataset
Szlachta, W. J., Bartók, A. P., and Csányi, G. W-14. ColabFit, 2023. https://doi.org/10.60732/8d093f34This 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_kk4a8u1eo42m_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
W-14
Description
158,000 diverse atomic environments of elemental tungsten.Includes DFT-PBE energies, forces and stresses for tungsten; periodic unit cells in the range of 1-135 atoms, including bcc primitive cell, 128-atom bcc cell, vacancies, low index surfaces, gamma-surfaces, and dislocation cores.
Dataset authors
Wojciech J. Szlachta, Albert P. Bartók, Gábor Csányi
Publication
https://doi.org/10.1103/PhysRevB.90.104108
Original data link
https://qmml.org/datasets.html
License
CC0-1.0
Number of unique molecular configurations
9471
Number of atoms
158304
Elements included
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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