Fig. 3.

Phonon shifts and entropy differences from constant volume ab initio calculations. (A–F) Density of fractional shifts with temperature at constant volumes using the s-TDEP method. The color indicates density values and the mean (dashed color line), the median (solid color line), and the 5th and 95th percentiles (black solid lines) of the density are also shown. Quasiharmonic predictions are the dashed zero lines in A–F. (G–I) Corresponding constant volume differences between the QH and s-TDEP in free energies from vibrational entropy with temperature. Calculations are shown for (A, D, and G) 99% of 0 K volume, (B, E, and H) 0K volume, and (C, F, and I) 101% of 0 K volume.