We selected 54 elements as intercalants (M) for the five structures shown in Fig. , with different chemical formula (MC6 and MC8) and stacking order reported as GICs and created 270 initial structures. Excluded elements are those that are difficult to ionize and, lanthanides (Ln) and actinides (Ac) owing to the absence of wide applications of Lnand Ac-GICs and difficulties in the simulation convergence in some Lnand Ac-GIC elements.