mp-556038-2/Ba3InB9O18/harm

Equation of state

../../_images/fig_bm4411.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8746.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12300.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8746.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28507.png

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

Summary

../../_images/fig_times15325.png

(a) Computation time