mp-29458-2/Rb3Mo2Cl9/harm

Equation of state

../../_images/fig_bm5478.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11208.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15170.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11208.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210924.png

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

Summary

../../_images/fig_times19146.png

(a) Computation time