mp-27207/K2MgCl4/harm

Equation of state

../../_images/fig_bm6055.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12285.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16477.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12285.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211984.png

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

Summary

../../_images/fig_times20845.png

(a) Computation time