mp-690929/Cs4MgZr3P6O24/harm

Equation of state

../../_images/fig_bm2494.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5055.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7130.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5055.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24860.png

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

Summary

../../_images/fig_times9029.png

(a) Computation time