mp-866830-2/Ca3SnS5/harm

Equation of state

../../_images/fig_bm609.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1649.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1584.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1649.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21482.png

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

Summary

../../_images/fig_times2472.png

(a) Computation time