mp-625832/BaH4O6/harm

Equation of state

../../_images/fig_bm3083.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5946.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8705.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5946.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25742.png

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

Summary

../../_images/fig_times10845.png

(a) Computation time