Name: Ta_PINN_2021 Extended ID: Ta_PINN_2021__Lin-Pun-Mishin__DS_r6c6gt2s98xm_0 Description: A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal structures of Ta, 5 uniform deformation paths between pairs of structures, vacancies, interstitials, surfaces with low-index orientations, 4 symmetrical tilt grain boundaries, γ-surfaces on the (110) and (211) fault planes, a [111] screw dislocation, liquid Ta, and several isolated clusters containing from 2 to 51 atoms. Some of the supercells contain static atomic configurations. However, most are snapshots of ab initio MD simulations at different densities, and temperatures ranging from 293 K to 3300 K. The BCC structure was sampled in the greatest detail, including a wide range of isotropic and uniaxial deformations. Authors: Yi-Shen Lin Ganga P. Purja Pun Yuri Mishin DOI: 10.60732/7f6cac29 Calculated Property Types: energy Elements: Ta (100.0%) Methods: DFT-PBE Software: VASP Number of Configurations: 3,191 Number of Atoms: 135,706 Publication Link: https://doi.org/10.1016/j.commatsci.2021.111180 Data Source Link: https://doi.org/10.1016/j.commatsci.2021.111180