mp-696666-2/H4NClO2/harm

Equation of state

../../_images/fig_bm2432.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4909.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6858.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4909.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24718.png

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

Summary

../../_images/fig_times8719.png

(a) Computation time