Dataset

W-14



Download Dataset XYZ file

Name W-14
Extended ID W-14_SzlachtaBartokCsanyi__DS_inesgduyzjeb_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 9,693
Number of Configurations 9,471
Number of Atoms 158,304
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_uz8jcvz0euju_0
CS_q5z47101xkpb_0
CS_5zx2d6zdu0y0_0
CS_d5vmiiwkb3rw_0
CS_uvkaqm8hvgkf_0
CS_xcmrl1nmea90_0
Data Objects
ColabFit ID DS_inesgduyzjeb_0
Files colabfitspec.json

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.