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ABC-6 structures1,2



ABC-6 structures built from <=4 types of constituent cages (1,150)


An Excel spreadsheet showing their stacking layers, stacking sequences, space groups, cell dimensions, the largest channel openings, framework energies, framework densities, stacking compactness, solvent-accessible pore volumes and surface areas for five probe molecules, and the constituent cages:  (Update: 2015-6-29)
ABC_1150.xlsx

CIF files:  (Update: 2015-08-08)
2~12-layered structures
13-layered structures
14-layered structures
15-layered structures
16-layered structures

LID calculation results:3  (Update: 2015-6-18)
ABC_1150_LIDs.xlsx


All ABC-6 structures (84,292)

An Excel spreadsheet showing their stacking layers, stacking sequences, space groups, cell dimensions, the largest channel openings, framework energies, framework densities, stacking compactness, and the constituent cages:  (Update: 2015-3-17)
ABC_84292.xlsx

CIF files:  (Update: 2015-08-08)
2~12-layered structures
13-layered structures
14_layered structures
15_layered structures
16_layered structures


Notes:
1.  All structure models were generated by Prof. Yi Li at Jilin University (yili at jlu.edu.cn)
2.  All structure models have been optimized as silica polymorphs using program GULP (Z. Kristallogr. 2005, 220, 552) and SLC potentials (Chem. Phys. Lett. 1992, 188, 320)
3.  The Local Interatomic Distance (LID) criteria are a set of structural rules to evaluate the feasibility of four-connected oxide framework structures. (Angew. Chem. Int. Ed. 2013, 52, 1673; Chem. Rev. 2014, 114, 7268)