mp-29381-2/Na2Te2As/harm

Equation of state

../../_images/fig_bm5463.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11174.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15140.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11174.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210891.png

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

Summary

../../_images/fig_times19097.png

(a) Computation time