Is there any possible way to get POSCAR file from Materials Project through MPRester? about workshop HOT 4 CLOSED

Request the structure and use the Structure.to("POSCAR") method would be my advice.

The structure is the direct output from our calculations, whereas the cif has gone via CifWriter and (depending on the specific CIF requested and symmetry precision) may be in a different crystallographic setting.

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Thank you for your advice! According to your advice, the code was rewrite as:

with MPRester() as mpr:
    material = mpr.get_data('Ir')
    for item in material:
        if item['formation_energy_per_atom'] == 0.0:
            print(item['material_id'])    # result is 'mp-101'
            struc = mpr.get_structure_by_material_id(item['material_id'])
            struc.to(fmt='poscar', filename='POSCAR')

(I'm not sure how to request the structure from Materials Project, and after reading the api docs I think I may use get_structure_by_material_id )

And it's seems that the method get_structure_by_material_id still got the one single atom Ir structure, which is still different from the POSCAR file downloaded from the Materials Project (four Ir atoms structure) (see pic below)

To summary, the structure I got using MPRester() and get methods is not the same with the POSCAR file from the website (see pic below) for this specific case Ir (mp101). But I want to get the structure that was used by the MP teams, which is the four Ir atoms structure.

Any advice? Did I use the wrong way requested the wrong structure ? How could we get the POSCAR file (or the structure that could produce the same POSCAR) that your team used? Any clue would be appreciated!

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I would ask this on matsci.org. This repo gets very little direct views outside of organizing and running the workshop.

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I would ask this on matsci.org. This repo gets very little direct views outside of organizing and running the workshop.

Thanks for your suggestion.

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