Questions tagged [atomic-physics]

Questions about atomic physics.

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Why are some point groups for single atoms listed as Oh in the CCCBDB?

Does anyone know why the CCCBDB database lists the tin cation and antimony atom as having the Oh point group (please see the screenshot below from CCCBDB when I look at "All molecules sorted by ...
Xiong Sichao's user avatar
3 votes
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Are then any material property solvers (from Charge Density) available in python?

I am looking to predict properties like the Bulk Modulus, total energy, etc., all from the charge density I have as input (CHGCAR file)
Pranoy Ray's user avatar
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