Table 1: Estimation of planned job sizes with work packages (WP). Struct.: number of structures or compositions (coming from the fact that Li sites are partially occupied, all reasonable occupations have to be considered); Set.: number of settings (e.g., temperature for MD runs, strains, defectsites); R: number of estimated runs/restarts; W: wall-clock time per step in hours; C: number of CPUs per node; N: number of nodes; Tot: total core hours = Struct.xSet.xRxWxCxN. “Stoi”.refers to stoichiometric structures.