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The OMDB data flow chart.

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posted on 09.02.2017, 18:38 by Stanislav S. Borysov, R. Matthias Geilhufe, Alexander V. Balatsky

Crystallographic data contained in the COD database in the CIF format is converted to DFT input by applying the Pymatgen package. DFT electronic structure calculations are performed using the VASP package. The DFT output (band structures and density of states) along with the basic crystallographic data from the CIF files are stored in the OMDB database, which also provides data mining tools to retrieve materials with specified by users electronic structure properties.