mp-625175-2/H3ClO5/harm

Equation of state

../../_images/fig_bm3001.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5865.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8562.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5865.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25661.png

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

Summary

../../_images/fig_times10696.png

(a) Computation time