In this repository are attached the raw data related to the manuscript: Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces ################################################################################################## The calculations were carried out using the slab−supercell approach, with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version vasp 5.4.4) All data is grouped into several .tar.gz files In each directory contains the files: INCAR, CONTCAR, OUTCAR, KPOINTS, POSCAR, OSZICAR. The notation used in each directory corresponds to the one used in the article, where m is overlined and mm is double overlined. - 111.zip: DFT calculations of (111) CeO2 surface. It contains a directory for each cell (2x2 and 3x3). Each contains: 1. Clean relax and unrelax files. 2. Vacancies subdirectories with surface and subsurface, contains a directory for each different configuration. - 110.zip: DFT calculations of (110) CeO2 surface. Contains the same directory structure as 111 for (2x2 an 4x2 cell). - 100.zip: DFT calculations of (100) CeO2 surface. Contains the same directory structure as 111 for the cells p(2x2) and c(2x2) differentiating the different subsurface vacancies as subsurfaceO1 and subsurfaceO2.