Get material without warning label

Materials Project Materials Project Data/API
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  1. I noticed some of the inorganics have a warning label in bandgap. How can I get material without these labels through api？ for example, there are 22 information in Na-O by elements, and half of they have the warning label, how can I get all materials information by the pymatgen in following query?

element_list = [‘Na’,‘O’]
data = mpr.query(criteria={‘elements’: {’$in’: element_list}}, properties=[‘full_formula’,“band_gap”,“exp.tags”, “icsd_ids”,“formation_energy_per_atom”])

  1. How can I get all information, like the example file(Fe2O3) in documentation? like Basic properties, Mechanical properties, etc. Rather than type “formation_energy_per_atom”, ‘elasticity’, ‘band gap’ in the query? what this query is?

Thank you so much

2

for example, data of Ba1Ni2P4, what the warning label mean here?

And I find some compounds don’t have this warnings.

[{‘energy’: -39.72035485, ‘energy_per_atom’: -5.6743364071428575, ‘volume’: 125.97679508925354, ‘formation_energy_per_atom’: -0.6555138534693877, ‘nsites’: 7, ‘unit_cell_formula’: {‘Ba’: 1.0, ‘Ni’: 2.0, ‘P’: 4.0}, ‘pretty_formula’: ‘Ba(NiP2)2’, ‘is_hubbard’: False, ‘elements’: [‘Ba’, ‘Ni’, ‘P’], ‘nelements’: 3, ‘e_above_hull’: 0, ‘hubbards’: {}, ‘is_compatible’: True, ‘spacegroup’: {‘symprec’: 0.1, ‘source’: ‘spglib’, ‘symbol’: ‘Immm’, ‘number’: 71, ‘point_group’: ‘mmm’, ‘crystal_system’: ‘orthorhombic’, ‘hall’: ‘-I 2 2’}, ‘task_ids’: [‘mp-924372’, ‘mp-923775’, ‘mp-571420’, ‘mp-908810’, ‘mp-1435939’], ‘band_gap’: 0.0, ‘density’: 4.990560146795294, ‘icsd_id’: None, ‘icsd_ids’: [79104], ‘cif’: “# generated using pymatgen\ndata_Ba(NiP2)2\n_symmetry_space_group_name_H-M ‘P 1’\n_cell_length_a 5.48864058\n_cell_length_b 5.48864058\n_cell_length_c 5.48864058\n_cell_angle_alpha 116.06147219\n_cell_angle_beta 107.21509513\n_cell_angle_gamma 105.34942932\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(NiP2)2\n_chemical_formula_sum ‘Ba1 Ni2 P4’\n_cell_volume 125.97679509\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n symmetry_equiv_pos_as_xyz\n 1 ‘x, y, z’\nloop\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.00000000 0.00000000 0.00000000 1\n Ni Ni1 1 0.50000000 0.76167200 0.26167200 1\n Ni Ni2 1 0.50000000 0.23832800 0.73832800 1\n P P3 1 0.75448500 0.50000000 0.25448500 1\n P P4 1 0.24551500 0.50000000 0.74551500 1\n P P5 1 0.76067400 0.26067400 0.50000000 1\n P P6 1 0.23932600 0.73932600 0.50000000 1\n”, ‘total_magnetization’: 3.74e-05, ‘material_id’: ‘mp-571420’, ‘oxide_type’: ‘None’, ‘tags’: [‘Barium nickel phosphide (1/2/4) - beta’], ‘elasticity’: {‘G_Reuss’: 35.0, ‘G_VRH’: 40.0, ‘G_Voigt’: 45.0, ‘G_Voigt_Reuss_Hill’: 40.0, ‘K_Reuss’: 100.0, ‘K_VRH’: 100.0, ‘K_Voigt’: 100.0, ‘K_Voigt_Reuss_Hill’: 100.0, ‘elastic_anisotropy’: 1.45, ‘elastic_tensor’: [[123.0, 86.0, 94.0, 0.0, 0.0, 0.0], [86.0, 169.0, 49.0, 0.0, 0.0, 0.0], [94.0, 49.0, 151.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 56.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, 59.0, 0.0], [0.0, 0.0, 0.0, 0.0, 0.0, 37.0]], ‘homogeneous_poisson’: 0.33, ‘poisson_ratio’: 0.33, ‘universal_anisotropy’: 1.45, ‘elastic_tensor_original’: [[123.41770984257002, 64.87084965412451, 83.96753682623515, 2.4200305625721012e-05, 0.0, 0.0], [107.29839935927488, 169.19709239605828, 66.43558718811619, 3.660001090146559e-05, 0.0, 0.0], [103.80230096797837, 32.48902117832263, 150.96303530571333, 3.059994026598929e-05, 0.0, 0.0], [0.0, 1.9219664878859912e-05, 1.7012509796813897e-05, 56.13886491544223, 0.0, 0.0], [0.0, 0.0, 0.0, 4.076021713548339e-08, 58.64343211582424, 1.0038585045759274e-05], [0.0, 0.0, 0.0, -2.5389526124885015e-10, 5.641638789420904e-06, 37.233137048550326]], ‘compliance_tensor’: [[22.2, -8.0, -11.2, 0.0, -0.0, -0.0], [-8.0, 9.4, 1.9, -0.0, 0.0, -0.0], [-11.2, 1.9, 13.0, -0.0, -0.0, -0.0], [0.0, -0.0, -0.0, 17.8, -0.0, -0.0], [-0.0, 0.0, -0.0, -0.0, 17.1, -0.0], [-0.0, -0.0, -0.0, -0.0, -0.0, 26.9]], ‘warnings’: [], ‘nsites’: 7}, ‘piezo’: None, ‘diel’: None, ‘full_formula’: ‘Ba1Ni2P4’}]

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Hi Eden,

As far as I know, the only warning I am aware of is saying ‘Large change in volume during relaxation’ which shows up very rarely. Otherwise, the warnings tag will be empty.
The warning you refer to on the MP homepage shows up if the material hasn’t gone through a rigorous band-structure calculation. You can filter for materials that have the band-structures calculated by adding the following to the criteria of your query:

{"has_bandstructure": True}

Good luck!

-Peter