Dataset
BA10-18
Download Dataset XYZ file
| Name | BA10-18 |
|---|---|
| Extended ID | BA10-18_NyshadhamRuppBekkerShapeevMuellerRosenbrockCsanyiWingateHart__DS_uysozdxiio8s_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 |
| Elements |
Al (20.0%) Mg (5.0%) Fe (15.0%) V (5.0%) Cu (15.0%) Ni (20.0%) Nb (5.0%) Ti (5.0%) Ag (5.0%) Co (5.0%) |
| Number of Data Objects | 15,920 |
| Number of Configurations | 15,920 |
| Number of Atoms | 116,380 |
| Links |
https://www.nature.com/articles/s41524-019-0189-9 https://qmml.org/datasets.html |
| 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_2dkf02ppa2bk_0 CS_7vieu8koefif_0 CS_41i8majh7qfr_0 CS_vgcmzw3j7kwg_0 CS_zyw3u84w0jd5_0 CS_5rwn319njhoh_0 CS_uaov42lild67_0 CS_a54z49id52yt_0 CS_2d4wgplfsxf7_0 CS_94zf9bpktqwx_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_uysozdxiio8s_0 |
| Files | colabfitspec.json |
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