mp-720904/BaH8PtC4N4O4/harm

Equation of state

../../_images/fig_bm2169.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4315.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6079.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4315.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24128.png

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

Summary

../../_images/fig_times7718.png

(a) Computation time