mp-625281-2/UH2O4/harm

Equation of state

../../_images/fig_bm3012.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5873.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8584.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5873.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25669.png

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

Summary

../../_images/fig_times10718.png

(a) Computation time