mp-626720-2/BaH4O3/harm

Equation of state

../../_images/fig_bm2947.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5805.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8448.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5805.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25601.png

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

Summary

../../_images/fig_times10564.png

(a) Computation time