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_2ec4v6fc17r9_0 CS_2z11jhwi73iz_0 CS_46q9uxm8ynj8_0 CS_76awhmatz8gd_0 CS_9fk2r2jmf6we_0 CS_cm9uethtqncy_0 CS_ebm9gsdgsimo_0 CS_mxq78m5fwukk_0 CS_tbexdo81zhae_0 CS_v0an0sejxgv0_0 |
| Calculated Properties | |
| ColabFit ID | DS_lifzo8zpa76m_0 |
| Files | colabfitspec.json |
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