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

Dataset

Related Edinburgh Organisations

PublisherEdinburgh DataShare
Date made available31 Jan 2018

Abstract

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".

Data Citation

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

ID: 51219614