Classification of single 3-periodic nets in Cu-compounds by topological types 


Algorithm:

1. Open the database Cu_3D_single and compute the adjacency matrices for all structures using the Domains method.
   
   
   
   Pay attention that some compounds remain selected, click on the Filter window Acquisition Data/AcqFlags//No Adjacency Matrix you will get 6 structures which were not computed due to disordering or errors in experimental data. Remove them.
   
   
   
   
2. Select all records again and simplify all the structures with ADS to the standard representation (Continuous/Central Atoms = Me). Pay attention that some compounds were not simplified again due to some problems with initial crystal data.
   
   
   
   
   
   
3. Select all records in the database Cu_3D_single_c created at the previous step and simplify them more by removing 0-, 1- and 2-coordinated atoms with the Simplify Adjacency Matrix procedure.
   
   
   
   
4. Select all the records again and open an ADS window. Check the Classification and Save to Excel Format flags and specify Continuous/Central Atoms = El.
   
   
   
   
   
   
   
   Run ADS and reply Yes to the ADS request:
   
   
   
   
5. After the calculation finished pay attention that the structures remaining selected in the list contain nets with the topologies unknown to ToposPro (not contained in the TTD collection). Open the Cu_3D_single_c.txt file with Microsoft Excel. You will get a table with the topological types indicated for each net. How many structures are 3D-periodic? Use standard Microsoft Excel filters to build a statistics on the topological types.

Exercise: perform the topological classification of single 3-periodic nets for the 97 Fe-compounds in the Fe_3D_single database. (results: Fe_3D_single_c – 91 structures, 88 strucutre are 3D, 6 structures weren’t calculated).

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