mp-27322-2/Nb2Te3O11/harm

Equation of state

../../_images/fig_bm5885.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12037.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16103.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12037.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211739.png

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

Summary

../../_images/fig_times20403.png

(a) Computation time