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"id": "mp-1190765",
"created_at": "2022-09-04T14:41:22.130474Z",
"structure_string": "Nd6 Si4 Ni12\n1.0\n-4.462249 4.462249 4.462249\n4.462249 -4.462249 4.462249\n4.462249 4.462249 -4.462249\nNd Si Ni\n6 4 12\ndirect\n0.715515 0.715515 0.000000 Nd\n0.284485 0.000000 0.284485 Nd\n0.000000 0.284485 0.284485 Nd\n0.284485 0.284485 0.000000 Nd\n0.715515 0.000000 0.715515 Nd\n0.000000 0.715515 0.715515 Nd\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.330696 0.330696 0.661393 Ni\n0.669304 0.000000 0.330696 Ni\n0.000000 0.669304 0.330696 Ni\n0.669304 0.330696 0.000000 Ni\n0.330696 0.661393 0.330696 Ni\n0.000000 0.330696 0.669304 Ni\n0.330696 0.669304 0.000000 Ni\n0.330696 0.000000 0.669304 Ni\n0.661393 0.330696 0.330696 Ni\n0.669304 0.669304 0.338607 Ni\n0.669304 0.338607 0.669304 Ni\n0.338607 0.669304 0.669304 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ni"
],
"chemical_system": "Nd-Ni-Si",
"density": 7.859290385770145,
"density_atomic": 0.06190151622528562,
"volume": 355.4032492505153,
"volume_molar": 9.728583607036217,
"formula_full": "Nd6 Si4 Ni12",
"formula_reduced": "Nd3(SiNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -131.5087663,
"energy_per_atom": -5.977671195454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.5087663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.354000Z",
"spacegroup": 229
}
]
}