The above data issues are compounded by the approach that is used to obtain the total energy of the structures in MP. In MP, the E f is decided after a series of structure optimisations for a given structure, in which the MP pipeline tries several calculation parameters in separate calculation tasks (each identified by its own task ID). Given that each task might yield a different total energy values, the reported E f value is obtained based on the lowest total energy computed by each of the tasks. The values of the total energy for the various tasks vary widely due to the variation in the applied k-point meshes. For example, for CeSe 2 (mp-1080336), there are three calculation tasks with total energies -34.72 eV, -34.71 eV and -69.42 eV. The high total energy value -69.42 eV is obtained using a dilute k-point mesh (3 × 2 × 2), and therefore it is understandable that the energy will be higher than the more dense k-point meshes used in the other tasks for the same structure.