mp-775198-2/Ti3P6WO24/harm

Equation of state

../../_images/fig_bm1202.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2440.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2874.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2440.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22261.png

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

Summary

../../_images/fig_times4014.png

(a) Computation time