Replication Data for: Reversible Triply Interlocked Main-Group Cages Al6L4 and Ga6L4

This dataset contains all the data from computational calculations regarding structure analysis of the main-group cages described in the main paper. It consists of DFT optimization calculations, providing both inputs and outputs, the optimized geometry, the input for wavefunction-based determination of NCI and density functions for promolecular-based plotting of the NCI. DFT and wavefunction-based NCI data comes from Gaussian program. Promolecular NCI plotting files are provided as color mapping data.