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


Algorithm:

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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