Raw DFT data for "Post-aragonite phases of CaCO3 at lower mantle pressures"
Date Available
2018-01-31Type
datasetData Creator
Pickard, Chris J.Martinez-Canales, Miguel
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Citation
Pickard, Chris J.; Martinez-Canales, Miguel. (2018). Raw DFT data for "Post-aragonite phases of CaCO3 at lower mantle pressures", [dataset]. https://doi.org/10.7488/ds/2289.Description
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".
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