Structure Databases: Predicted Influence of Organic Structure Directing Agents on Al Distributions in CHA Zeolites

Files include: A database includes the structures of 5 different isolated OSDA and their potential energies. A database includes the structures of all 139 distinct 3 Al 36-T CHA and their potential energies. A database includes the structures of all structures of 5 different isolated OSDA in CHA and their potential energies. Sample INCARs (VASP input file) A notebook (python) to illustrate how to extract data from the databases. A notebook (python) to illustrate how to generate figures in the paper from the databases.

Structures and energies associated with the paper: Predicted Influence of Organic Structure Directing Agents on Al Distributions in CHA Zeolites

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University of Notre Dame
United States

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