mp-662499-2/RbMgCl3/harm

Equation of state

../../_images/fig_bm2602.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5347.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7684.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5347.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25152.png

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

Summary

../../_images/fig_times9664.png

(a) Computation time