Datasets:

colabfit
/

Fe_nanoparticles_PRB_2023

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Fe nanoparticles PRB 2023

Cite this dataset
Jana, R., and Caro, M. A. Fe nanoparticles PRB 2023. ColabFit, 2023. https://doi.org/10.60732/20ba88af

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_5h3810yhu4wj_0

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Dataset Name

Fe nanoparticles PRB 2023

Description

This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A wide range of cell parameters, as well as rattled structures, bcc-fcc and bcc-hcp transitional structures, surface slabs cleaved from relaxed bulk structures, nanoparticles and liquid configurations are included. The energy, forces and virials for the atomic structures were computed at the DFT level of theory using VASP with the PBE functional and standard PAW pseudopotentials for Fe (with 8 valence electrons, 4s^23d^6). The kinetic energy cutoff for plane waves was set to 400 eV and the energy threshold for convergence was 10-7 eV. All the DFT calculations were carried out with spin polarization.

Dataset authors

Richard Jana, Miguel A. Caro

Publication

https://doi.org/10.1103/PhysRevB.107.245421

Original data link

https://doi.org/10.5281/zenodo.7632315

License

CC-BY-4.0

Number of unique molecular configurations

198

Number of atoms

20097

Elements included

Properties included

energy, atomic forces, cauchy stress

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).

Cite this dataset Jana, R., and Caro, M. A. Fe nanoparticles PRB 2023. ColabFit, 2023. https://doi.org/10.60732/20ba88af