LTA-zeolite unit cell configurations
Cif files containing information about LTA-zeolite optimized unit cell for the following cases: the pure siliceous framework (LTA-Si), NaA satisfying Löwenstein's rule (LTA-L), NaA no satisfying Löwenstein's rule (LTA-NL), NaA with one Fe atom (LTA-1Fe), and two Fe atoms by unit cell (LTA-2Fe). For more detailed information please refer to the associated publication at the following link https://doi.org/10.1016/j.commatsci.2021.110557.
Steps to reproduce
Different crystalline configurations obtained through DFT calculations for LTA-zeolite. Since the work is under review, please contact primary author Joel Antúnez-García (firstname.lastname@example.org) for more details.