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6:02 PM
posted on May 01, 2024 by ky392

When running the following code to retrieve the chgcar data for a material: with MPRester(api_key="*******") as mpr: material_id="mp-2137" chgcar = mpr.get_charge_density_from_material_id(material_id) # In addition, you can specify the level of theory by using "thermo_type", the default is "GGA_GGA+U_R2SCAN": #thermo_docs = mpr.thermo.search( #materia

 

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