mp-541113-2/Cs3P7/harm

Equation of state

../../_images/fig_bm4733.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9476.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13258.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9476.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29237.png

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

Summary

../../_images/fig_times16483.png

(a) Computation time