mp-759722-2/SiH8N2F6/harm

Equation of state

../../_images/fig_bm1367.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3079.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3990.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3079.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22899.png

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

Summary

../../_images/fig_times5297.png

(a) Computation time