Hi @Aris_K ,
you are correct. nsites
is what you are looking for. In pymatgen structures this would be num_sites
, so there is a little discrepancy there.
Here is a little code example to get you started:
from pymatgen.ext.matproj import MPRester
with MPRester() as mpr:
id_list = mpr.query(criteria={'pretty_formula': "FeO"},
properties=['material_id', 'nsites'])
The id_list will give you the mp-ids alongside the number of atoms in the cell for all entries to the database with “FeO” as the pretty formula:
[{'material_id': 'mp-849689', 'nsites': 24},
{'material_id': 'mp-754765', 'nsites': 8},
{'material_id': 'mp-1178239', 'nsites': 8},
{'material_id': 'mp-1279742', 'nsites': 8},
{'material_id': 'mp-1283030', 'nsites': 8},
{'material_id': 'mp-1178232', 'nsites': 8},
{'material_id': 'mp-753682', 'nsites': 8},
{'material_id': 'mp-1244983', 'nsites': 80},
{'material_id': 'mp-1245001', 'nsites': 80},
{'material_id': 'mp-1181437', 'nsites': 2},
{'material_id': 'mp-715262', 'nsites': 4},
{'material_id': 'mp-1178247', 'nsites': 24},
{'material_id': 'mp-756436', 'nsites': 4},
{'material_id': 'mp-18905', 'nsites': 8},
{'material_id': 'mp-755189', 'nsites': 4},
{'material_id': 'mp-1245168', 'nsites': 80}]