mp-863387-2/K6Al32O51/harm

Equation of state

../../_images/fig_bm553.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1524.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1427.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1524.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21371.png

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

Summary

../../_images/fig_times2272.png

(a) Computation time