mp-625172-2/H3ClO5/harm

Equation of state

../../_images/fig_bm3000.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5863.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8560.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5863.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25659.png

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

Summary

../../_images/fig_times10694.png

(a) Computation time