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"id": "mp-976581",
"created_at": "2022-09-04T14:47:23.733631Z",
"structure_string": "Nd6 I2\n1.0\n3.541740 -6.134474 0.000000\n3.541740 6.134474 0.000000\n0.000000 0.000000 5.805162\nNd I\n6 2\ndirect\n0.833485 0.166515 0.750000 Nd\n0.333031 0.166515 0.750000 Nd\n0.833485 0.666969 0.750000 Nd\n0.166515 0.833485 0.250000 Nd\n0.666969 0.833485 0.250000 Nd\n0.166515 0.333031 0.250000 Nd\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"I"
],
"chemical_system": "I-Nd",
"density": 7.367872461519329,
"density_atomic": 0.031714045220111425,
"volume": 252.2541651333337,
"volume_molar": 18.988876121615245,
"formula_full": "Nd6 I2",
"formula_reduced": "Nd3I",
"formula_anonymous": "AB3",
"energy": -33.522987910000005,
"energy_per_atom": -4.190373488750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.76498791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.491000Z",
"spacegroup": 194
}
]
}