Let us with X ideal ∈ R N atoms ×3 the set of coordinates of the atoms' nuclei on the ideal BCC Bravais lattice, with S ∈ R 3×3 the deformation tensor computed by the VASP code on each atomic configuration, and with X optimized ∈ R N atoms ×3 the fully optimized geometry of an atomic configuration. We compute X deformed ∈ R N atoms ×3 as follows: