"We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol−1Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle." Michael Deem's Database of Predicted Zeolite Structures v2.0
These files are also available at Michael Deem's PCOD Database of Predicted Zeolitic Structures
The datafiles associated with version 2.1 of the Deem predicted zeolite structure database. Due to size limitations, there are 3 files. Download and untar each to get the full slc/good database.
File 1 of 3 database_2.1_slc_good_1_of_3.tgz.
File 2 of 3 database_2.1_slc_good_2_of_3.tgz.
File 3 of 3 database_2.1_slc_good_3_of_3.tgz.
R. Pophale, P. A. Cheeseman, and M. W. Deem, "A Database of New Zeolite-Like Materials," Phys. Chem. Chem. Phys. 13 (2011) 12407-12412 (Reprint).
M. W. Deem, R. Pophale, P. A. Cheeseman, and D. J. Earl, "Computational Discovery of New Zeolite-Like Materials," J. Phys. Chem. C 113 (2009) 21353-21360 (Reprint).
D. J. Earl and M. W. Deem, "Toward a Database of Hypothetical Zeolite Structures," Eduardo Glandt special issue, Ind. & Eng. Chem. Res. 45 (2006) 5449-5454 (Reprint).