Datasets and input for "Elucidating the germanium distribution in ITQ-13 zeolites by density functional theory"

Description of files:1_Sample_Inputs.zip Sample inputs for CP2K optimisations and AIMD simulations as well as Gaussian NMR calculations; includes CIF files of unoptimised ITQ-13_SiO2 (after removal of disorder) and of DFT-optimised ITQ-13_SiO22_ITQ-13_kGe_structures.zip DFT-optimised structures of ITQ-13 models containing k Ge atoms per unit cell (k = 1, 2, 3, 4, 6, 8)3_ITQ-13_SiO2_MD.zipAIMD trajectories of ITQ-13_SiO2 (T = 298 K, 408 K)4_ITQ-13_kGe_Y_ZZZ_MD.zip AIMD trajectories of corresponding model of Ge-containing ITQ-13 (T = 298 K, 408 K)