mp-626259-2/H3NO4/harm

Equation of state

../../_images/fig_bm2883.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5764.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8323.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5764.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25560.png

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

Summary

../../_images/fig_times10438.png

(a) Computation time