Generate the augmented version of a given net. Open the idealnets database available in the root folder. This database contain all RCSR nets and some more sphere packings. It is quite useful when you want to examine a given net in its maximum symmetry embedding. Let’s build gsi-a from gsi. 


Algorithm: Open the idealnets database, select gsi and copy it in a new database called augmented (1) Let the initial net contain carbon atoms only. Use the Compound/Auto determine/Bond Midpoints procedure to add one extra atom as “bond midpoint”. You get boron atoms as midpoints. (2) Apply Bond Midpoints again to the resulting structure. You get nitrogen atoms as additional midpoints. 66 (3) Run ADS in the standard simplification mode (Save Simplified Net /Standard), BUT having checked the Topology/Contract Atom flag. After running choose in the subsequently appeared windows: Central Atoms - all EXCEPT carbon atoms; Atoms to Contract to - NITROGEN atoms; Atoms to Contract – CARBON atoms. Of course, you can do it in the batch (Continuous) mode too - you have to specify properly atoms in the "Contract to" and "Atoms to Contract" lines. You will get a new database augmented_c with the augmented net almost ready… (4) Now remove all 2-c BORON atoms with the Compound/Auto Determine/Simplify Adjacency Matrix It may happen that you need to remove some extra bond in the final net in order to get the correct coordination figure.

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