mp-627867-2/Si4H2O9/harm

Equation of state

../../_images/fig_bm2730.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5603.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8016.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5603.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25404.png

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

Summary

../../_images/fig_times10098.png

(a) Computation time