Recently I was using pymatgen and MPI conducting some VASP calculations. I used the method
get_structure_by_material_id to get the structure of a certain metal but it seemed the structure I got by this method is different from the POSCAR file downloaded from the the Materials Project websites(see pic below).
Take Ir (mp-101) as an example, I used the code below to generate POSCAR file for VASP calculation:
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 got the one single atom Ir structure by this way, which is different from the POSCAR file downloaded from the Materials Project (four Ir atoms structure )
How could I get the POSCAR file (or the structure that could produce the same POSCAR ) that Materials Project used for calculating the properties? Any clue would be appreciated!