mp-29289-2/BaPt2S3/harm

Equation of state

../../_images/fig_bm5607.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11477.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15475.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11477.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211192.png

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

Summary

../../_images/fig_times19563.png

(a) Computation time