mp-726071/MgZr3Tl10Mo12O48/harm

Harmonic properties

../../_images/fig_bandos_pr4199.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4199.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc24012.png

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

Summary

../../_images/fig_times7390.png

(a) Computation time