Zeolite Structure Database: Files for the PCOD slc/good version 2.1

Deem's database of predicted zeolite structures in the predicted crystallography open database (PCOD) provides structural information, as well as property information, about hundreds of thousands of predicted zeolite structures. This database is freely distributed to researchers worldwide. These are the SLC 'good' sections of version 2.1 of Michael Deem's database of predicted zeolite structures. Over 4M structures are contained in the full database. The 331k structures here are the most zeolite-like of the SLC subset. Nearly all of the zeolite framework types approved by the International Zeolite Association (IZA) structure commission (Zeolite Association IZA SC) are contained within this database. Several of the structures recently approved by the structure commission of the International Zeolite Association were first predicted in this database. Version 1 was published in M. W. Deem, R. Pophale, P. A. Cheeseman, and D. J. Earl, "Computational Discovery of New Zeolite-Like Materials," with cover image, J. Phys. Chem. C 113 (2009) 21353-21360. Version 2 was published in R. Pophale, P. A. Cheeseman, and M. W. Deem, "A Database of New Zeolite-Like Materials," Phys. Chem. Chem. Phys. 13 (2011) 12407-12412:

"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.

References

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).