Dataset

W-14

Download Original Data Files 7.9 MB

Download Dataset Parquet Files 10.5 MB

Download Dataset XYZ Files 4.7 MB

Find on Hugging Face 🤗

Species content of dataset

Dataset viewer powered by Hugging Face

Name :

W-14

Extended ID :

W-14__Szlachta-Bartok-Csanyi__DS_kk4a8u1eo42m_0

ColabFit ID :

DS_kk4a8u1eo42m_0

Files :

colabfitspec.json

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.

Authors :

Wojciech J. Szlachta, Albert P. Bartók, Gábor Csányi

DOI :

10.60732/8d093f34 https://commons.datacite.org/doi.org/10.60732/8d093f34 https://doi.datacite.org/dois/10.60732%2F8d093f34 https://doi.org/10.60732/8d093f34 Cite as: Szlachta, W. J., Bartók, A. P., and Csányi, G. "W-14." ColabFit, 2023. https://doi.org/10.60732/8d093f34.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

9,471

Num. Atoms :

158,304

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

W (100.0%)

Methods :

DFT-PBE

Software :

CASTEP 6.01

Publication Link :

https://doi.org/10.1103/PhysRevB.90.104108

Data Source Link :

https://qmml.org/datasets.html

Configuration Sets by Name :

Configuration Sets by ID :

Report an issue with this dataset

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.