mp-677094/MgTi3Nb2Pb6O18/harm

Equation of state

../../_images/fig_bm2510.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5094.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7213.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5094.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24899.png

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

Summary

../../_images/fig_times9116.png

(a) Computation time