mp-697022/Ca6Si2H6O13/harm

Equation of state

../../_images/fig_bm2451.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4943.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6903.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4943.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24752.png

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

Summary

../../_images/fig_times8771.png

(a) Computation time