mp-616468-2/ReC5IO5/harm

Equation of state

../../_images/fig_bm3168.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6027.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8871.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6027.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25818.png

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

Summary

../../_images/fig_times11040.png

(a) Computation time