User Help

There are three parts in our database. The first part includes the crystallographic data, such as the space group, cell parameters, volume, framework density, and number of T atoms, etc.; the second part includes the topological data, such as atomic coordinates, TD10, loop configurations, vertex symbols, CSQ, and ring sizes, etc.; the third part includes the simulated XRD pattern and the pore geometries. Nearly every item in the database could be searched by in the inquiry page. All the searchable items are listed as below. User could also search the database by any combination of these items. It should be noted that only the item whose check box is checked will be recognized by the search program.

 
 

Code:

For already known zeolite frameworks, the codes are the same with the 3-letter codes in ATLAS of Zeolite Framework Types, such as 'MFI' for the framework of ZSM-5; for hypothetical zeolite frameworks, the codes begin with the letter 'H', followed by the space group number and a minus character, and end with a sequence number, such as 'H178-3'. This code is the only item which has one-to-one correspondence with the structure. The search program will return the structure codes as the results of any inquiry. User could find further detailed information about a structure through this code.

Here is an example to show a hypothetical structure in space group P63/mmc:

 

 

Space Groups:

Only the space groups in standard settings are supported. For example, if you want to search the structures in space group 'P21/n', you should select 'P21/c'.

Here is an example to show all the structures in space group P21/c:

 

 

A, B, C, Alpha, Beta, Gamma

Unit cell parameters are in Angstroms and degrees. The first textbox is for the expected value of each item, and the second textbox is for the deviation. For example, typing '8.0' and '0.1' in the two textboxes following A, structures with A in the range of 7.9 to 8.1 will be returned. The default deviation of the lattice length is 0.2 , and the default deviation of the lattice angle is 1.0 . The unit cell parameters might differ from those in the published papers because of different choices of space group settings.

Here is an example to show all the structures in hexagonal lattice.

 

 

Volume:

The volume of the unit cell (/3). The first textbox is for the expected value, and the second textbox is for the deviation. The default deviation is 20 3.

Here is an example to show all the structures with volume of 980-1020 3:

 

 

Framework Density:

The number of T atoms per 1000 3. For more information, please visit IZA website at http://www.iza-structure.org/. The first textbox is for the expected value, and the second textbox is for the deviation. The default deviation is 0.02.

Here is an example to show all the structures with framework density of 17.98-18.02:

 

 

Unique T atoms:

The number of unique T atoms per unit cell. The first textbox is for the expected value, and the second textbox is for the deviation. The default deviation is 0.

Here is an example to show all the structures with 3 unique T atoms:

 

 

Total T atoms:

The number of all the T atoms per unit cell. The first textbox is for the expected value, and the second textbox is for the deviation. The default deviation is 0.

Here is an example to show all the structures with 96 T atoms in the unit cell:

 

 

TD10:

Approximating topological density calculated from the first 10 shells. For more information, please visit IZA website at http://www.iza-structure.org/. The first textbox is for the expected value, and the second textbox is for the deviation. The default deviation is 0.

Here is an example to show all the structures with TD10 of 579:

 

 

CSQ:

Coordination sequences. Begin with T atom labels, such as 'T1'. For more information, please visit IZA website at http://www.iza-structure.org/. The order of different atoms is not sensitive. The program to calculate the CSQ is kindly supplied by Prof. Michael O'keeffe at Arizona State University.

Here is an example to show the structure of AEL through CSQ:

 

 

Loop Configurations:

A graphic show of how many 3- or 4- membered rings a given T atom is involved in. For more information, please visit IZA website at http://www.iza-structure.org/. The full list of loop configurations could be found here. Only the capital letters could be recognized in this field. The order of different loop configurations is not sensitive.

Here is an example to show all the structures containing loop configurations of A and E.

 

 

Largest Ring Size:

The largest ring in a framework, such as '12' for 12-MR. Only rings larger than 6-MR are considered.

Here is an example to show all the structures with largest ring size of 12-MR:

 

 

Vertex Symbol:

Vertex symbols indicate the size of the shortest circuit contained in each angle of a vertex. For more information, please visit IZA website at http://www.iza-structure.org/. The order of different atoms is not sensitive. The order of different angle pairs for each T atom is not sensitive, either. The vertex symbol of each atom must begin with a atom label, such as 'T1'. The vertex symbols in our database are calculated by the program TOTOPOL which is kindly supplied by Prof Michael M. J. Treacy at Arizona State University.

Here is an example to show the AEL structure through the vertex symbols:

 

&nbs`s\vl VE`s\vl V

Accessible Volume:

The volume surrounded by a surface which is the locus of the probe center, as the probe rolls over the scaled VDW surface, in accessible regions. (/3 u.c.). This value is very important for the study of adsorptions and diffusions. The accessible volumes in our database are calculated using Cerius2 software package. The first textbox is for the expected value, and the second textbox is for the deviation. The default deviation is 5.0 3 per unit cell.

Here is an example to show all the structures with accessible volume of 89-95 3 per unit cell:

 

 

Cavities:

Cages or cavities constructed exclusively by 3-connected nodes. The full list of These cavities could be found here. The order of different cages is not sensitive.

Here is an example to show the structures containing cage5, 19, and 55:

 

 

Channel Dimensionality:

The dimensionality of the channels with apertures larger than 6MR.

Here is an example to show the structures with 2-D intersecting channels:

 

 

Channels in Three Directions:

The aperture size of the channels running in three directions. The order of these three directions is determined by the largest ring size along each direction. The first direction is the direction with the channel of the largest aperture size. The aperture size followed by an asterisk mark denotes a distorted ring with its effective ring size.

Here is an example to show the structures with 2-D intersecting channels. Among these channels, a set of 12-MR channels run parallel with a set of 8-MR channels, and a set of 10-MR channel run along another direction:

 

 

XRD pattern:

The first three peaks in the simulated XRD pattern. All the data are in the format of /2θ. The X-ray wave length is set to be 1.5418 . Only structures with relative intensities greater than 0.001 are considered. The two textboxes following each peak item are for the expected value and the deviation. The default deviation is 0.2 .

Here is an example to show the structure with the first 3 peaks at 7.5, 13, and 15 (AFI):

 

 

Framework Energy:

The framework energy per T atom (kcal/mol) calculated  using Burchart force field.

Here is an example to show all the structures with framework energy of about -437 kcal/(molT)