mp-42458-2/SrAl3P2H7O14/harm

Equation of state

../../_images/fig_bm5120.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10216.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14152.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10216.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29967.png

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

Summary

../../_images/fig_times17672.png

(a) Computation time