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 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Fe (100.0%) Methods: DFT-PBE Software: VASP Number of Configurations: 198 Number of Atoms: 20,097 Publication Link: https://doi.org/10.1103/PhysRevB.107.245421 Data Source Link: https://doi.org/10.5281/zenodo.7632315