Name: BA10-18 Extended ID: BA10-18__Nyshadham-Rupp-Bekker-Shapeev-Mueller-Rosenbrock-Csanyi-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 Calculated Property Types: 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%) Methods: DFT-PBE Software: VASP Number of Configurations: 15,920 Number of Atoms: 116,380 Publication Link: https://doi.org/10.1038/s41524-019-0189-9 Data Source Link: https://qmml.org/datasets.html