mp-15148-2/K4Nb2S11/harm

Equation of state

../../_images/fig_bm7304.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14602.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18981.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14602.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214221.png

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

Summary

../../_images/fig_times24300.png

(a) Computation time