Raw DFT data for "Post-aragonite phases of CaCO3 at lower mantle pressures"

This dataset contains DFT enthalpies and phonon spectra, computed with PBEsol, that together produce the theoretical static, and P-T quasiharmonic phase diagrams seen in the paper "Post-aragonite phases of CaCO3 at lower mantle pressures".

Pickard, Chris J.; Martinez-Canales, Miguel. (2018). Raw DFT data for "Post-aragonite phases of CaCO3 at lower mantle pressures", 2017 [dataset].