Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide Dataset

Data supporting the publication "Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide" DOI : 10.1021/acs.jpcc.0c07437 URL : https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07437 Contained within are the the initial and final configurations from the VASP calculations. We used the Ce, O and C POTCAR. We used a KPOINT mesh of 2 x 2 x 1 An example INCAR has been include.