I’m using data from the Materials Project to validate mixed-metal oxide interatomic potentials that I initially parameterized from data generated using the ABINIT code. When I compare the stiffness tensors generated using ABINIT DFPT (and also from experiment) sometimes they do not match those in the Materials Property database (and sometimes they do). These appear to be transformation errors. Shouldn’t the published elastic properties match the symmetrized final structure?
Happy to provide multiple examples.