mp-555467-2/Sr2AlCO3F5/harm

Equation of state

../../_images/fig_bm4360.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8617.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12116.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8617.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28378.png

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

Summary

../../_images/fig_times15114.png

(a) Computation time