mp-622930-2/Ba4In6O13/harm

Equation of state

../../_images/fig_bm2971.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5833.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8502.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5833.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25629.png

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

Summary

../../_images/fig_times10625.png

(a) Computation time