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[
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73
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End of preview. Expand in Data Studio
Cite this dataset
Lin, Y., Pun, G. P. P., and Mishin, Y. Ta PINN 2021. ColabFit, 2023. https://doi.org/10.60732/7f6cac29
Cite this dataset
Lin, Y., Pun, G. P. P., and Mishin, Y. Ta PINN 2021. ColabFit, 2023. https://doi.org/10.60732/7f6cac29This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_r6c6gt2s98xm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Ta PINN 2021
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.
Dataset authors
Yi-Shen Lin, Ganga P. Purja Pun, Yuri Mishin
Publication
https://doi.org/10.1016/j.commatsci.2021.111180
Original data link
https://doi.org/10.1016/j.commatsci.2021.111180
License
GPL-2.0
Number of unique molecular configurations
3191
Number of atoms
135706
Elements included
Ta
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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