Searching for the Bergman clusters in Cu-containing intermetallides 

  1. Open the database intermetallides and determine adjacency matrices for all structures using the method Solid Angles and MinOm = 1.5 to consider all interatomic contacts with solid angles of corresponding Dirichlet domain faces more than 1.5%. This method is useful for the compounds with non-directional chemical bonds. Uncheck Data/Show Data to speed up the calculation and run AutoCN. After the calculation close the database.

  2. Extract all Cu-containing compounds from the database intermetallides. For this purpose, open the Composition filter, the Element tab, and type Cu in the Element line. Click Ok and choose the database to search through. You will extract 92 compounds.

  3. Open the Topology/SubGraph filter and load the Bergman-44.gph file with the adjacency matrix for a 44-atom Bergman cluster. Click the View button to look at the cluster.

    Bergman-44 is a two-shell cluster

    Close the IsoCryst window. Clear the list of filters by pushing the button Clear and run the filter.
    After some time ToposPro will find five structures.

  4. Click on the second record and open an IsoCryst window. Draw structure and open the Bergman-44.gph file with Select/Load Tint File command (choose Graph files (*.gph) for the file type). Click Apply button in the Tint file data window to select the cluster.

  5. Close the database window and extract the structures again using both filters at once. Use the Add button to add a new filter to the list and the Continue button to go to another filter.

Exercise: Extract all Ag-compounds containing 54-atom Mackay clusters (Mackay-54.gph) from the database intermetallides (2 structures with the 131325 and 450184 Ref. Codes ).

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