mp-761252-2/RbPH3O4F/harm

Equation of state

../../_images/fig_bm1268.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2952.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3709.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2952.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22772.png

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

Summary

../../_images/fig_times4999.png

(a) Computation time