mp-24181-2/CsGaP3HO10/harm

Equation of state

../../_images/fig_bm6108.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12360.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16587.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12360.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212059.png

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

Summary

../../_images/fig_times20975.png

(a) Computation time