mp-5418-2/Li6Zr2O7/harm

Equation of state

../../_images/fig_bm4977.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9967.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13899.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9967.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29720.png

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

Summary

../../_images/fig_times17313.png

(a) Computation time