Dataset

BA10-18


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Name BA10-18
Extended ID BA10-18__Nyshadham-Rupp-Bekker-Shapeev-Mueller-Rosenbrock-Csányi-Wingate-Hart__DS_lifzo8zpa76m_0
Description Dataset (DFT-10B) contains structures of the 10 binary alloys AgCu, AlFe, AlMg, AlNi, AlTi, CoNi, CuFe, CuNi, FeV, and NbNi. Each alloy system includes all possible unit cells with 1-8 atoms for face-centered cubic (fcc) and body-centered cubic (bcc) crystal types, and all possible unit cells with 2-8 atoms for the hexagonal close-packed (hcp) crystal type. This results in 631 fcc, 631 bcc, and 333 hcp structures, yielding 1595 x 10 = 15,950 unrelaxed structures in total. Lattice parameters for each crystal structure were set according to Vegard's law. Total energies were computed using DFT with projector-augmented wave (PAW) potentials within the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) as implemented in the Vienna Ab Initio Simulation Package (VASP). The k-point meshes for sampling the Brillouin zone were constructed using generalized regular grids.
Authors Chandramouli Nyshadham
Matthias Rupp
Brayden Bekker
Alexander V. Shapeev
Tim Mueller
Conrad W. Rosenbrock
Gábor Csányi
David W. Wingate
Gus L. W. Hart
DOI 10.60732/941b9553
https://commons.datacite.org/doi.org/10.60732/941b9553
https://doi.datacite.org/dois/10.60732%2F941b9553
https://doi.org/10.60732/941b9553

Cite as: Nyshadham, C., Rupp, M., Bekker, B., Shapeev, A. V., Mueller, T., Rosenbrock, C. W., Csányi, G., Wingate, D. W., and Hart, G. L. W. "BA10-18." ColabFit, 2023. https://doi.org/10.60732/941b9553.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
atomization_energy
cauchy_stress
energy
Elements Ag (5.0%)
Al (20.0%)
Co (5.0%)
Cu (15.0%)
Fe (15.0%)
Mg (5.0%)
Nb (5.0%)
Ni (20.0%)
Ti (5.0%)
V (5.0%)
Number of Configurations 15,920
Number of Atoms 116,380
Links https://qmml.org/datasets.html
https://doi.org/10.1038/s41524-019-0189-9
Configuration Sets by Name AgCu — Configurations of all AgCu structures
AlFe — Configurations of all AlFe structures
AlMg — Configurations of all AlMg structures
AlNi — Configurations of all AlNi structures
AlTi — Configurations of all AiTi structures
CoNi — Configurations of all CoNi structures
CuFe — Configurations of all CuFe structures
CuNi — Configurations of all CuNi structures
FeV — Configurations of all FeV structures
NbNi — Configurations of all NbNi structures
Configuration Sets by ID CS_v0an0sejxgv0_0
CS_ebm9gsdgsimo_0
CS_9fk2r2jmf6we_0
CS_2ec4v6fc17r9_0
CS_2z11jhwi73iz_0
CS_mxq78m5fwukk_0
CS_tbexdo81zhae_0
CS_cm9uethtqncy_0
CS_76awhmatz8gd_0
CS_46q9uxm8ynj8_0
Calculated Properties
ColabFit ID DS_lifzo8zpa76m_0
Files colabfitspec.json

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