mp-556117-2/Ga3Pb5F19/harm

Equation of state

../../_images/fig_bm4421.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8765.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12331.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8765.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28526.png

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

Summary

../../_images/fig_times15360.png

(a) Computation time