Dataset
W-14
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| Name | W-14 |
|---|---|
| Extended ID | W-14__Szlachta-Bartók-Csányi__DS_kk4a8u1eo42m_0 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
W (100.0%) |
| Number of Configurations | 9,693 |
| Number of Atoms | 158,515 |
| Links |
https://qmml.org/datasets.html https://doi.org/10.1103/PhysRevB.90.104108 |
| Configuration Sets by Name |
slice sample — Configurations of slice sample bulk state — Configurations of bulk state surface — Configurations of surface vacancy — Configurations of vacancy gamma surface — Configurations of gamma_surface dislocation quadrupole — Configurations of dislocation quadrupole |
| Configuration Sets by ID |
CS_0x9q76tn4g3m_0 CS_491p6gnqlz09_0 CS_906dvq0lbjr9_0 CS_edkaya8pwz59_0 CS_lqrmxlt8ybi8_0 CS_vlz82l9benie_0 |
| Calculated Properties | |
| ColabFit ID | DS_kk4a8u1eo42m_0 |
| Files | colabfitspec.json |
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