mp-626264-2/BaH16O10/harm

Equation of state

../../_images/fig_bm2886.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5768.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8329.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5768.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25564.png

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

Summary

../../_images/fig_times10444.png

(a) Computation time