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{
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"id": "mp-1197148",
"created_at": "2022-09-04T14:40:56.850207Z",
"structure_string": "H16 C4 N12 O14\n1.0\n0.527469 0.000000 -8.617519\n8.580639 0.000000 -2.308022\n4.290320 -7.335315 -1.154011\nH C N O\n16 4 12 14\ndirect\n0.547238 0.625990 0.142746 H\n0.952762 0.231264 0.142746 H\n0.452762 0.374010 0.857254 H\n0.047238 0.768736 0.857254 H\n0.641722 0.435408 0.348858 H\n0.858278 0.215734 0.348858 H\n0.358278 0.564592 0.651142 H\n0.141722 0.784266 0.651142 H\n0.668600 0.657806 0.863983 H\n0.831400 0.478212 0.863983 H\n0.331400 0.342194 0.136017 H\n0.168600 0.521788 0.136017 H\n0.694908 0.119735 0.654033 H\n0.805092 0.226232 0.654033 H\n0.305092 0.880265 0.345967 H\n0.194908 0.773768 0.345967 H\n0.750000 0.888111 0.223778 C\n0.250000 0.111889 0.776222 C\n0.750000 0.441334 0.117331 C\n0.250000 0.558666 0.882669 C\n0.750000 0.787788 0.424424 N\n0.250000 0.212212 0.575576 N\n0.876888 0.816394 0.139486 N\n0.623112 0.044120 0.139486 N\n0.123111 0.183606 0.860514 N\n0.376889 0.955880 0.860514 N\n0.750000 0.532958 0.934084 N\n0.250000 0.467042 0.065916 N\n0.638781 0.509103 0.209532 N\n0.861219 0.281365 0.209532 N\n0.361219 0.490897 0.790468 N\n0.138781 0.718635 0.790468 N\n0.812259 0.839670 0.501306 O\n0.687741 0.659025 0.501306 O\n0.187741 0.160330 0.498694 O\n0.312259 0.340975 0.498694 O\n0.988097 0.678829 0.242881 O\n0.511903 0.078290 0.242881 O\n0.011903 0.321171 0.757119 O\n0.488097 0.921710 0.757119 O\n0.878794 0.884849 0.969310 O\n0.621206 0.145840 0.969310 O\n0.121206 0.115151 0.030690 O\n0.378794 0.854160 0.030690 O\n0.750000 0.213759 0.572482 O\n0.250000 0.786241 0.427518 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.420146970612797,
"density_atomic": 0.08622772259426578,
"volume": 533.47112292931,
"volume_molar": 6.9839960732077575,
"formula_full": "H16 C4 N12 O14",
"formula_reduced": "H8C2N6O7",
"formula_anonymous": "A2B6C7D8",
"energy": -290.74790919,
"energy_per_atom": -6.320606721521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.79790919,
"band_gap": 2.4418,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.754000Z",
"spacegroup": 15
}
]
}