mp-5618-2/Mg2As2O7/harm

Equation of state

../../_images/fig_bm5011.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10019.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13955.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10019.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29772.png

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

Summary

../../_images/fig_times17393.png

(a) Computation time