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"structure_string": "Y12 H4\n1.0\n3.674630 0.000000 0.000000\n0.000000 6.365873 0.000000\n0.000000 0.000000 17.377804\nY H\n12 4\ndirect\n0.000000 0.665966 0.411035 Y\n0.000000 0.334034 0.588965 Y\n0.000000 0.665966 0.088965 Y\n0.000000 0.334034 0.911035 Y\n0.000000 0.328753 0.250000 Y\n0.000000 0.671247 0.750000 Y\n0.500000 0.170558 0.417057 Y\n0.500000 0.829442 0.582943 Y\n0.500000 0.170558 0.082943 Y\n0.500000 0.829442 0.917057 Y\n0.500000 0.833541 0.250000 Y\n0.500000 0.166459 0.750000 Y\n0.000000 0.332201 0.379964 H\n0.000000 0.667799 0.620036 H\n0.000000 0.332201 0.120036 H\n0.000000 0.667799 0.879964 H\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"H"
],
"chemical_system": "H-Y",
"density": 4.374539373598352,
"density_atomic": 0.03935985606312713,
"volume": 406.5055516041134,
"volume_molar": 15.300210321758843,
"formula_full": "Y12 H4",
"formula_reduced": "Y3H",
"formula_anonymous": "AB3",
"energy": -95.86345611,
"energy_per_atom": -5.991466006875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.14745611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0907095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.925000Z",
"spacegroup": 51
}
]
}