Dataset

W-14


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Species content of dataset


Name :
W-14
Authors :
Wojciech J. Szlachta, Albert P. Bartók, Gábor Csányi
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.
DOI :
https://doi.org/10.60732/8d093f34 https://commons.datacite.org/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.
ColabFit ID :
DS_kk4a8u1eo42m_0
Extended ID :
W-14__Szlachta-Bartok-Csanyi__DS_kk4a8u1eo42m_0
Date Added :
2023-04-25
License :
CC0-1.0
Downloads :
40
Num. Configurations :
9,471
Num. Atoms :
158,304
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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