Dataset
Fe_nanoparticles_PRB_2023
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| Name | Fe_nanoparticles_PRB_2023 |
|---|---|
| Extended ID | Fe_nanoparticles_PRB_2023__Jana-Caro__DS_5h3810yhu4wj_0 |
| 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. |
| Authors |
Richard Jana Miguel A. Caro |
| DOI |
10.60732/20ba88af
https://commons.datacite.org/doi.org/10.60732/20ba88af https://doi.datacite.org/dois/10.60732%2F20ba88af https://doi.org/10.60732/20ba88af Cite as: Jana, R., and Caro, M. A. "Fe nanoparticles PRB 2023." ColabFit, 2023. https://doi.org/10.60732/20ba88af. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Fe (100.0%) |
| Number of Configurations | 198 |
| Number of Atoms | 20,097 |
| Links |
https://doi.org/10.5281/zenodo.7632315 https://doi.org/10.1103/PhysRevB.107.245421 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_5h3810yhu4wj_0 |
| Files | colabfitspec.json |
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