mp-642646-2/BaP2H4O4/harm

Equation of state

../../_images/fig_bm2651.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5431.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7835.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5431.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25236.png

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

Summary

../../_images/fig_times9842.png

(a) Computation time