The three files should be read into MATLAB. Files called "cage_10_analysis_final_with_theta.m", "cage_14_analysis_final_with_theta.m" and "cage_16_analysis_final_with_theta" are for KWOCAs cages: In each code the range of S is currently specified according to the experimentaly observed range. The input is the range of theta, and the output is the corresponding range of delta. In the paper (Fig. 4d) we indicate the value of delta closest to the experimentally observed range.
.dat files (coordinates of cages) are being generated using the Carbon Generator (CaGe) programme: Brinkmann, G., Delgado-Friedrichs, O., Lisken, S., Peeters, A. & Van Cleemput, N. CaGe: a virtual environment for studying some special classes of plane graphs : an update. MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY 63, 533–552 (2010).