Author Topic: Elastic constants for hybrid organic-inorganic structures  (Read 2301 times)

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Offline Inaoton

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Hello,
           I have a small query on the calculation of elastic constants for hybrid organic-inorganic structures.
         A hybrid organic-inorganic structure shows space group P1 in the builder while in the literature it says tetragonal. So in the calculation of elastic constants, the whole 21 independent elastic constants are calculated. How can I calculate the 5/6 elastic constants for the corresponding tetragonal structure?

Offline Ulrik G. Vej-Hansen

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Re: Elastic constants for hybrid organic-inorganic structures
« Reply #1 on: November 26, 2018, 09:43 »
In the Builder, you can go to Bulk Tools -> Lattice Parameters and specify the lattice type.