In this repository are attached the raw data related to the manuscript: 
Vibrational Frequencies of CO Bound to All Three Low-Index Cerium Oxide Surfaces: 
A Consistent Theoretical Description of Vacancy-Induced Changes using Density Functional Theory

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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 .zip files

The data is grouped according to the exposed facet of the CeO2:
-Ceria(111).zip
-Ceria(110).zip
-Ceria(100).zip
and the calculation of the CO molecule in the gas phase:
-COgas.zip

Within each Ceria(xxx).zip the oxidized or reduced phase is distinguished, as CeO2 or CeO2-x, respectively.

It is also distinguished if the DFT functional used has been HSE06 (hse) or PBE (pbe).

The name of each folder has the same notation as the structures in the manuscript,
 where the ending 1x1 or 2x2 indicates the unit cell used and VS or VSS refers to 
a surface or subsurface oxygen vacancy, respectively.

Examples: 
1. CeO2-x(100)/hse/4CO.VSS.2x2 means 4 molecules of CO adsorbed on the CeO2(100) with a subsurface vacancy (VSS) 
in the 2x2 unit cell with the hybrid HSE06 method.

2. CeO2(110)/hse/1top.3tilt.2x2 indicates that one CO is adsorbed on top and 3CO in tilt configuration on 
the oxidized surface of CeO2(110) with a 2x2 unit cell and its content corresponds to a DFT HSE06 calculation.

Each directory contains the files: INCAR.txt, CONTCAR.txt, OUTCAR.txt, KPOINTS.txt, OSZICAR.txt. 

Additionally, in the directories corresponding to adsorbed CO there is a freq/ folder where the data 
corresponding to the calculation of CO vibration frequencies are located. 
In it you will find the files: INCAR.txt, KPOINTS.txt, OUTCAR.txt and OSZICAR.txt.

COgas.zip, contains the optimization with HSE06 and PBE of the CO molecule in gas phase and within the freq 
subdirectory are the data of the calculated vibration frequencies.