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    Script examples to create sheets and boxes of atoms

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    • T
      Tom 1 last edited by

      I'm posting these in-case they are helpful to anyone else. They were helpful to me in learning more about writing scripts inPython for SAMSON. The first script create_lonsdaleite_XY.py takes a set of atom coordinates (called the moiety_list) to create a structural group. It then replicates that group over and over while adding them to the structural model to make a sheet. create_lonsdaleite_XY.py

      The second creates a 3D box by adding atoms to the structural model directly. It is the more elegant solution and was given to me by Dmitriy.

      create_lonsdaleite_XYZ_atoms.py

      Hope these are helpful to anyone, and I hopefully more to follow!

      Tom

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      • DmitriyMarin
        DmitriyMarin last edited by

        Thanks Tom!

        Dmitriy,
        SAMSON Team, https://s-c.io

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