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---
configs:
- config_name: default
data_files: "co/*.parquet"
- config_name: info
data_files: "ds.parquet"
- config_name: configuration_sets
data_files: "cs/*.parquet"
- config_name: config_set_mapping
data_files: "cs_co_map/*.parquet"
license: gpl-2.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: Ta PINN 2021
---
### <details><summary>Cite this dataset </summary>Lin, Y., Pun, G. P. P., and Mishin, Y. _Ta PINN 2021_. ColabFit, 2023. https://doi.org/10.60732/7f6cac29</details>
#### This 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
<br><hr>
# 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
<br>
<hr>
# 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. If `cs/` 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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
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