In this repository are attached all raw data related to the manuscript: On the Relative Stability of Near-Surface Oxygen Vacancies at the CeO2(111) Surface upon Zr Doping ################################################################################################## Spin-polarized DFT 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 .rar files Each rar file corresponds to a table that may well be from the main manuscript or from the supporting information. In the latter case, the letter "s" precedes the table number. In each directory contains the files: INCAR, POTCAR, CONTCAR, OUTCAR and KPOINTS. -table-1.tar.gz: DFT calculations corresponding to Table 1 of the manuscript. Contains 7 directories with the same labels of the table. -table-s1.tar.gz: DFT calculations corresponding to Table S1 of the Supporting Information. Contains 30 directories divided into three subdirectories according to their periodicity: 1x1, 2x2 and 3x3, with the same labels of the table. -table-s3.tar.gz: DFT calculations corresponding to Table S3 of the Supporting Information. Contains 29 directories with the same labels of the table. -table-s4.tar.gz: DFT calculations corresponding to Table S4 of the Supporting Information. Contains 11 directories divided into two subdirectories according to if the states are relaxed or unrelaxed, with the same labels of the table. -table-s5.tar.gz: DFT calculations corresponding to Table S5 of the Supporting Information. Contains 12 directories divided into two subdirectories according to if the states are relaxed or unrelaxed, with the same labels of the table. -aux-data.tar.gz: DFT relaxation states corresponding to O2 in gas phase, CeO2 bulk phase, ZrO2 bulk and 1x1, 2x2 and 3x3 CeO2(111). -Ovac_bulks.tar.gz: DFT relaxation states corresponding to bulks with/without oxygen vacancy: Ce32O64, Ce32O63, Ce31ZrO64 and Ce31ZrO63.