mp-559346-2/K3Nb3Si2O13/harm

Equation of state

../../_images/fig_bm4073.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7909.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11107.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7909.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27671.png

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

Summary

../../_images/fig_times13939.png

(a) Computation time