Sangam: A Confluence of Knowledge Streams

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

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

Pickard, Chris J.; Martinez-Canales, Miguel
URI: http://localhost:8080/xmlui/handle/CUHPOERS/244256

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".

Show full item record

Files in this item

Files Size Format View
Enthalpy-PBEsol.tar.bz2 9.455Mb application/zip View/Open
pseudopotentials.tar.bz2 317.5Kb application/zip View/Open
qe-phonons.tar.bz2 48.90Mb application/zip View/Open
README.txt 947bytes text/plain View/Open

This item appears in the following Collection(s)

Search DSpace


Advanced Search

Browse