mp-860798-2/NaAl11O17/harm

Equation of state

../../_images/fig_bm687.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1745.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1758.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1745.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21577.png

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

Summary

../../_images/fig_times2665.png

(a) Computation time