I - Introduction

II - Data from ZEFSA-II

• Computational discovery of new zeolite-like materials
• Minimization in both the SLC and BKS interatomic potentials
• Details of the series included into the PCOD
• References

• Structure-types and isostructural compounds
• Criticism of the method
• Details of the GRINSP series included into the PCOD
• References

The P2D2 (Predicted Powder Diffraction Database) contains the powder diffraction patterns calculated from these structure candidates, allowing for search-matching.

The PCOD [1] (virtual compounds), a subset of COD [2] (real compounds), contains CIFs of inorganic structure candidates from mainly two sources (computer programs) : ZEFSA-II and GRINSP.

[1] A. Le Bail (2005). “Inorganic structure prediction with GRINSP,” J. Appl. Crystallogr. 38, 389–395.
[2]  S. Gražulis, D. Chateigner, R.T. Downs, A.F.T. Yokochi, M. Quirós, L. Lutterotti, E. Manakova, J. Butkus, P. Moeck and A. Le Bail (2009). "Crystallography Open Database – an open access collection of crystal structures," J. Appl. Crystallogr. 42, 726-729.