mp-574571-2/Rb3YCl6/harm

Equation of state

../../_images/fig_bm3604.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6734.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9680.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6734.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26523.png

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

Summary

../../_images/fig_times12097.png

(a) Computation time