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{
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"id": "mp-1194323",
"created_at": "2022-09-04T14:41:32.685999Z",
"structure_string": "Y2 C8 N2 O18\n1.0\n5.667899 0.000000 0.000000\n0.000000 8.597759 0.000000\n0.000000 6.444775 10.218185\nY C N O\n2 8 2 18\ndirect\n0.914227 0.500000 0.250000 Y\n0.085773 0.500000 0.750000 Y\n0.783197 0.032167 0.909538 C\n0.216803 0.967833 0.090462 C\n0.783197 0.967833 0.590462 C\n0.216803 0.032167 0.409538 C\n0.908961 0.421035 0.022548 C\n0.091039 0.578965 0.977452 C\n0.908961 0.578965 0.477452 C\n0.091039 0.421035 0.522548 C\n0.438585 0.000000 0.750000 N\n0.561415 0.000000 0.250000 N\n0.852327 0.166145 0.814660 O\n0.147673 0.833855 0.185340 O\n0.852327 0.833855 0.685340 O\n0.147673 0.166145 0.314660 O\n0.719148 0.896890 0.004409 O\n0.280852 0.103110 0.995591 O\n0.719148 0.103110 0.495591 O\n0.280852 0.896890 0.504409 O\n0.887573 0.357445 0.949409 O\n0.112427 0.642555 0.050591 O\n0.887573 0.642555 0.550591 O\n0.112427 0.357445 0.449409 O\n0.799886 0.630781 0.372035 O\n0.200114 0.369219 0.627965 O\n0.799886 0.369219 0.127965 O\n0.200114 0.630781 0.872035 O\n0.458063 0.500000 0.750000 O\n0.541937 0.500000 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Y",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Y",
"density": 1.9671899119247829,
"density_atomic": 0.06024765162033598,
"volume": 497.94471972205145,
"volume_molar": 9.995643976216472,
"formula_full": "Y2 C8 N2 O18",
"formula_reduced": "YC4NO9",
"formula_anonymous": "ABC4D9",
"energy": -234.65170891,
"energy_per_atom": -7.8217236303333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.56370891,
"band_gap": 0.4226,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.698000Z",
"spacegroup": 13
}
]
}