mp-9512-2/SrAl2P2O8F2/harm

Equation of state

../../_images/fig_bm378.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1138.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1070.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1138.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21004.png

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

Summary

../../_images/fig_times1711.png

(a) Computation time