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"formation_energy_per_atom": null,
"energy_uncorrected": -167.92974055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0025266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.968000Z",
"spacegroup": 19
},
{
"id": "mp-583606",
"created_at": "2022-09-04T14:40:57.483805Z",
"structure_string": "H36 C8 N12 O12\n1.0\n5.791184 0.000000 0.000000\n0.000000 7.857335 0.000000\n0.000000 0.000000 14.107427\nH C N O\n36 8 12 12\ndirect\n0.432682 0.831949 0.050201 H\n0.665533 0.207745 0.145644 H\n0.192589 0.209927 0.434810 H\n0.361820 0.409887 0.258611 H\n0.980937 0.765213 0.666718 H\n0.025412 0.834585 0.140428 H\n0.861820 0.909887 0.241389 H\n0.519063 0.765213 0.166718 H\n0.165533 0.707745 0.354356 H\n0.567318 0.331949 0.949799 H\n0.138180 0.409887 0.758611 H\n0.834467 0.207745 0.645644 H\n0.932682 0.331949 0.449799 H\n0.982707 0.064721 0.709081 H\n0.307411 0.209927 0.934810 H\n0.334467 0.707745 0.854356 H\n0.476309 0.056890 0.669994 H\n0.517293 0.064721 0.209081 H\n0.019063 0.265213 0.333282 H\n0.807411 0.709927 0.565190 H\n0.270172 0.501123 0.460370 H\n0.525412 0.334585 0.359572 H\n0.023691 0.056890 0.169994 H\n0.976309 0.556890 0.830006 H\n0.480937 0.265213 0.833282 H\n0.482707 0.564721 0.790919 H\n0.729828 0.001123 0.539630 H\n0.229828 0.501123 0.960370 H\n0.974588 0.334585 0.859572 H\n0.474588 0.834585 0.640428 H\n0.638180 0.909887 0.741389 H\n0.692589 0.709927 0.065190 H\n0.770172 0.001123 0.039630 H\n0.017293 0.564721 0.290919 H\n0.067318 0.831949 0.550201 H\n0.523691 0.556890 0.330006 H\n0.579445 0.805874 0.096762 C\n0.420555 0.305874 0.903238 C\n0.920555 0.805874 0.596762 C\n0.079445 0.305874 0.403238 C\n0.577281 0.939197 0.669668 C\n0.422719 0.439197 0.330332 C\n0.077281 0.439197 0.830332 C\n0.922719 0.939197 0.169668 C\n0.063825 0.600426 0.358805 N\n0.505475 0.919195 0.395550 N\n0.936175 0.100426 0.641195 N\n0.494525 0.419195 0.604450 N\n0.436175 0.600426 0.858805 N\n0.563825 0.100426 0.141195 N\n0.715394 0.965819 0.108059 N\n0.284606 0.465819 0.891941 N\n0.784606 0.965819 0.608059 N\n0.215394 0.465819 0.391941 N\n0.005475 0.419195 0.104450 N\n0.994525 0.919195 0.895550 N\n0.671118 0.022183 0.410480 O\n0.402830 0.918848 0.315594 O\n0.942152 0.317018 0.040358 O\n0.597170 0.418848 0.684406 O\n0.097170 0.918848 0.815594 O\n0.057848 0.817018 0.959642 O\n0.828882 0.022183 0.910480 O\n0.442152 0.817018 0.459642 O\n0.328882 0.522183 0.589520 O\n0.902830 0.418848 0.184406 O\n0.171118 0.522183 0.089520 O\n0.557848 0.317018 0.540358 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.2738434754291386,
"density_atomic": 0.1059298768723967,
"volume": 641.9340983650242,
"volume_molar": 5.685025733820385,
"formula_full": "H36 C8 N12 O12",
"formula_reduced": "H9C2(NO)3",
"formula_anonymous": "A2B3C3D9",
"energy": -385.07849223,
"energy_per_atom": -5.662919003382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.50249223,
"band_gap": 3.3759,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.581000Z",
"spacegroup": 33
}
]
}