The workflow to calculate σ A is shown in Figure . The first step is to calculate the harmonic force constants using phonopy and the workflow shown in Figure . From here a set of thermally displaced structures are generated by either by harmonic sampling or via a one-shot approximation. The one-shot approach approximates the complete thermodynamic ensemble as a single structure, where all atoms are displaced to the classical, harmonic turning points for each vibrational mode. All generated structures have the same supercell size as the harmonic phonon workflow for consistent results. Next, the forces for each structure are evaluated using the same methodology as the harmonic phonon maker. The sample generation and force evaluations can also be combined with a single molecular dynamics job, but this has not yet been implemented. The calculated forces and displacements are then used to calculate σ A for the full structure using Eqn. 6. The force components can also be masked onto individual element types, lattice sites, or vibrational modes to generate an element-, site-, or mode-resolved σ A vector, respectively.