mp-27583/Sr2P6O17/harm

Equation of state

../../_images/fig_bm5963.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12153.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16258.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12153.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211854.png

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

Summary

../../_images/fig_times20591.png

(a) Computation time