mp-6174/Mg2Al4Si5O18/harm

Harmonic properties

../../_images/fig_bandos_pr6293.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9155.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6293.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26083.png

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

Summary

../../_images/fig_times11409.png

(a) Computation time