mp-626230-2/CaH16O10/harm

Equation of state

../../_images/fig_bm2880.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5758.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8317.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5758.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25554.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times10432.png

(a) Computation time