Downloading VASP input settings used for MP Calculations

Materials Project
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1

Hi,
Lets say I want to calculate equation of state of a certain material mp-546794.
I can get this info by querying with MPRest api:

potcar_spec = [{‘titel’: ‘PAW_PBE Si 05Jan2001’, ‘hash’: ‘c27340a9c98542122fbad458bbb5d441’}, {‘titel’: ‘PAW_PBE O 08Apr2002’, ‘hash’: ‘9bb4b91e6c47f70fd2bce603bd5d6832’}]
is_hubbard = False
hubbards = {}
run_type = R2SCAN

…
I can download this relaxed structure with the API. Now let’s say I want to calculate equation of state or any elastic constant. I would like to download VASP input settings which used to do the calculation that I already downloaded. Is there ay way to do that?
Dundar?

2

Hi @dundar11, you can get the full set of input parameters using the task_id for the particular calculation.

with MPRester("your_api_key") as mpr:
    docs = mpr.tasks.search(task_ids=["mp-1234"], fields=["input"])

More specifically, these parameters are defined in the io module of pymatgen: pymatgen/pymatgen/io/vasp at master · materialsproject/pymatgen · GitHub

– Jason

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