mp-5652-2/Y2Si2O7/harm

Equation of state

../../_images/fig_bm5017.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10030.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13962.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10030.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29783.png

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

Summary

../../_images/fig_times17407.png

(a) Computation time