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Name Fe_nanoparticles_PRB_2023
Extended ID Fe_nanoparticles_PRB_2023_JanaCaro__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
Elements Fe (100.0%)
Number of Data Objects 198
Number of Configurations 198
Number of Atoms 20,097
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_5h3810yhu4wj_0
Files colabfitspec.json

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