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Name Ta_PINN_2021
Extended ID Ta_PINN_2021_LinPunMishin__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

Cite as: Lin, Y., Pun, G. P. P., and Mishin, Y. "Ta PINN 2021." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Ta (100.0%)
Number of Data Objects 3,196
Number of Configurations 3,196
Number of Atoms 136,037
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_r6c6gt2s98xm_0
Files colabfitspec.json

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