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 

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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.