Dataset

W-14



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Name W-14
Extended ID W-14_SzlachtaBartokCsanyi__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
Elements W (100.0%)
Number of Data Objects 9,471
Number of Configurations 9,693
Number of Atoms 158,515
Links https://doi.org/10.1103/PhysRevB.90.104108
https://qmml.org/datasets.html
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_lqrmxlt8ybi8_0
CS_edkaya8pwz59_0
CS_491p6gnqlz09_0
CS_vlz82l9benie_0
CS_0x9q76tn4g3m_0
CS_906dvq0lbjr9_0
Data Objects
ColabFit ID DS_kk4a8u1eo42m_0
Files colabfitspec.json

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