| --- |
| 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 |
| --- |
| ### <details><summary>Cite this dataset </summary>Jana, R., and Caro, M. A. _Fe nanoparticles PRB 2023_. ColabFit, 2023. https://doi.org/10.60732/20ba88af</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_5h3810yhu4wj_0 |
| #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
| https://materials.colabfit.org |
| <br><hr> |
| # 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 |
| Fe |
| ### Properties included |
| energy, atomic forces, cauchy stress |
| <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) |
|
|
