mp-626037-2/Si2H2O5/harm

Equation of state

../../_images/fig_bm2851.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5738.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8258.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5738.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25534.png

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

Summary

../../_images/fig_times10373.png

(a) Computation time