mp-728425/CrH8N2O4/harm

Equation of state

../../_images/fig_bm2126.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4222.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5829.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4222.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24035.png

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

Summary

../../_images/fig_times7460.png

(a) Computation time