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{
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{
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{
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"density": 11.151648189214438,
"density_atomic": 0.046679071541667214,
"volume": 85.6915073049273,
"volume_molar": 12.90115797317101,
"formula_full": "Tb2 Zn1 Ir1",
"formula_reduced": "Tb2ZnIr",
"formula_anonymous": "ABC2",
"energy": -21.84607842,
"energy_per_atom": -5.461519605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.84607842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.889000Z",
"spacegroup": 225
},
{
"id": "mp-27198",
"created_at": "2022-09-04T14:46:58.892452Z",
"structure_string": "Cd8 N16 O48\n1.0\n7.753993 0.000000 0.000000\n0.000000 7.761983 0.000000\n0.000000 0.000000 15.901289\nCd N O\n8 16 48\ndirect\n0.283342 0.981868 0.621649 Cd\n0.783342 0.018132 0.378351 Cd\n0.783342 0.518132 0.621649 Cd\n0.283342 0.481868 0.378351 Cd\n0.263206 0.476883 0.874853 Cd\n0.763206 0.523117 0.125147 Cd\n0.763206 0.023117 0.874853 Cd\n0.263206 0.976883 0.125147 Cd\n0.629230 0.341025 0.294013 N\n0.920408 0.673239 0.952894 N\n0.420408 0.326761 0.047106 N\n0.420408 0.826761 0.952894 N\n0.920408 0.173239 0.047106 N\n0.594598 0.362449 0.787129 N\n0.094598 0.637551 0.212871 N\n0.094598 0.137551 0.787129 N\n0.594598 0.862449 0.212871 N\n0.129230 0.658975 0.705987 N\n0.129230 0.158975 0.294013 N\n0.629230 0.841025 0.705987 N\n0.935581 0.668772 0.448028 N\n0.435581 0.331228 0.551972 N\n0.435581 0.831228 0.448028 N\n0.935581 0.168772 0.551972 N\n0.227628 0.654895 0.257917 O\n0.053717 0.674685 0.635647 O\n0.053717 0.174685 0.364353 O\n0.553717 0.825315 0.635647 O\n0.589329 0.463552 0.245284 O\n0.089329 0.536448 0.754716 O\n0.089329 0.036448 0.245284 O\n0.589329 0.963552 0.754716 O\n0.744080 0.733194 0.726847 O\n0.244080 0.266806 0.273153 O\n0.244080 0.766806 0.726847 O\n0.744080 0.233194 0.273153 O\n0.810783 0.191768 0.501696 O\n0.310783 0.808232 0.498304 O\n0.310783 0.308232 0.501696 O\n0.810783 0.691768 0.498304 O\n0.967580 0.279958 0.608082 O\n0.467580 0.720042 0.391918 O\n0.467580 0.220042 0.608082 O\n0.967580 0.779958 0.391918 O\n0.027400 0.034244 0.546060 O\n0.527400 0.965756 0.453940 O\n0.527400 0.465756 0.546060 O\n0.027400 0.534244 0.453940 O\n0.943427 0.781344 0.894185 O\n0.017034 0.042898 0.040698 O\n0.517034 0.957102 0.959302 O\n0.517034 0.457102 0.040698 O\n0.727628 0.845105 0.257917 O\n0.227628 0.154895 0.742083 O\n0.553717 0.325315 0.364353 O\n0.727628 0.345105 0.742083 O\n0.578910 0.775022 0.145693 O\n0.078910 0.224978 0.854307 O\n0.078910 0.724978 0.145693 O\n0.578910 0.275022 0.854307 O\n0.475903 0.966443 0.233448 O\n0.975903 0.033557 0.766552 O\n0.799242 0.696475 0.005343 O\n0.475903 0.466443 0.766552 O\n0.017034 0.542898 0.959302 O\n0.943427 0.281344 0.105815 O\n0.443427 0.718656 0.894185 O\n0.443427 0.218656 0.105815 O\n0.799242 0.196475 0.994657 O\n0.299242 0.803525 0.005343 O\n0.299242 0.303525 0.994657 O\n0.975903 0.533557 0.233448 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"N",
"O"
],
"chemical_system": "Cd-N-O",
"density": 3.2816657496097466,
"density_atomic": 0.07523190755815615,
"volume": 957.0407336055143,
"volume_molar": 8.004769459480652,
"formula_full": "Cd8 N16 O48",
"formula_reduced": "Cd(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -450.06102805,
"energy_per_atom": -6.250847611805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.08502805,
"band_gap": 3.4581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1818447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.891000Z",
"spacegroup": 29
}
]
}