BA10-18

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.数据集（DFT-10B）包含10种二元合金的结构，分别为AgCu、AlFe、AlMg、AlNi、AlTi、CoNi、CuFe、CuNi、FeV及NbNi。针对每种合金体系，涵盖了面心立方（face-centered cubic, fcc）与体心立方（body-centered cubic, bcc）晶体结构下所有含1~8个原子的可能晶胞，以及密排六方（hexagonal close-packed, hcp）晶体结构下所有含2~8个原子的可能晶胞。最终得到631个fcc结构、631个bcc结构与333个hcp结构，总计1595×10=15950个未弛豫结构。各晶体结构的晶格参数均依据维加德定律（Vegard's law）设定。总能量通过密度泛函理论（DFT）计算，计算采用维也纳从头算模拟包（Vienna Ab Initio Simulation Package, VASP）中实现的佩尔dew-伯克-恩泽霍夫（Perdew, Burke, Ernzerhof, PBE）广义梯度近似（GGA）框架，并结合投影缀加波（projector-augmented wave, PAW）势。用于布里渊区采样的k点网格采用广义正则网格构建。