Generating different structure representations for γ-CaSO4: ionic and covalent bonding 

  1. Open the database repres and compute the adjacency matrix for the γ-CaSO4 structure.

  2. Build the representations in the Solid Angles mode and store them in the repres_all database.

  3. Open the repres_all database and simplify all the three γ-CaSO4 representations using standard simplification procedure for compounds with metal atoms (central atoms are metals).

  4. Determine the topological type for each simplified representation.

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