In this repository are attached all raw data related to the manuscript: Ni Nanoparticles on CeO2(111): Energetics, Electron Transfer and Structure by Ni Adsorption Calorimetry, Spectroscopies and DFT ################################################################################################## Spin-polarized DFT+D3 calculations were carried out using the slab−supercell approach, with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version vasp.5.3.5) All data is grouped into several .zip files In each directory contains the files: INCAR, CONTCAR, OUTCAR, KPOINTS, POSCAR, OSZICAR and two figures in png format for each model reported. . - 3x3.terrace.zip: DFT calculations corresponding to the models of Ni nanoclusters on the CeO2(111) terrace shown in Figure 7. - 5x3.steps.zip: DFT calculations corresponding to the models of Ni nanoclusters on the CeO2(111) step shown in Figure 8. - references.zip: DFT relaxed states corresponding to Ni in gas phase, Ni bulk phase, and 2x2 and 3x3 CeO2(111) oxidized surface and 2x2 reduced CeO2-x(111) surface.