mp-645291-2/As3Pb5ClO12/harm

Equation of state

../../_images/fig_bm2718.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5584.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7987.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5584.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25385.png

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

Summary

../../_images/fig_times10064.png

(a) Computation time