mp-557911-2/Al3Pb5F19/harm

Equation of state

../../_images/fig_bm4201.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8217.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11555.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8217.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27979.png

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

Summary

../../_images/fig_times14457.png

(a) Computation time