mp-28357-2/NbHg3F6/harm

Equation of state

../../_images/fig_bm5762.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11819.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15833.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11819.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211530.png

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

Summary

../../_images/fig_times20055.png

(a) Computation time