"AIMD_start_point.cif": This cif contains the starting point structure used for the ab-initio molecular dynamics simulations detailed in 1.1.3 of the supplementary materials file. 
This structure is a 1 x 3 x 1 ordered supercell of the experimental crystal structure obtained at 100K, note, this structure was derived from the conventional P21/c setting of the unit cell for LSSI.