Structural data are given as obtained from DFT computations of metal-intercalated carbon structures, as described in the main article. In each coordinate file, the computed energy is also given ("energy" entry in the second line). Individual files are concatenated for each metal species and carbon structure. Files are named according to the naming system in the paper: e.g., "K-structure-2.xyz" corresponds to K intercalation in structural model 2 (Fig. 3c).