mp-555980-2/Ba2Zn3P10O30/harm

Equation of state

../../_images/fig_bm4401.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8724.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12265.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8724.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28485.png

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

Summary

../../_images/fig_times15286.png

(a) Computation time