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{
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{
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{
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{
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"id": "mp-1198181",
"created_at": "2022-09-04T14:40:09.905816Z",
"structure_string": "Zn2 H28 C4 N20 Cl4 O12\n1.0\n7.974069 0.000000 0.000000\n0.000000 13.258482 0.000000\n-3.889654 0.000000 7.158630\nZn H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.637912 0.844925 0.103025 H\n0.637912 0.655075 0.603025 H\n0.362088 0.155075 0.896975 H\n0.362088 0.344925 0.396975 H\n0.739107 0.055492 0.406458 H\n0.739107 0.444508 0.906458 H\n0.260893 0.944508 0.593542 H\n0.260893 0.555492 0.093542 H\n0.578156 0.954230 0.303106 H\n0.578156 0.545770 0.803106 H\n0.421844 0.045770 0.696894 H\n0.421844 0.454230 0.196894 H\n0.898141 0.816273 0.041100 H\n0.898141 0.683727 0.541100 H\n0.101859 0.183727 0.958900 H\n0.101859 0.316273 0.458900 H\n0.719411 0.866103 0.853849 H\n0.719411 0.633897 0.353849 H\n0.280589 0.133897 0.146151 H\n0.280589 0.366103 0.646151 H\n0.592337 0.289614 0.344756 H\n0.592337 0.210386 0.844756 H\n0.407663 0.710386 0.655244 H\n0.407663 0.789614 0.155244 H\n0.569704 0.211141 0.479816 H\n0.569704 0.288859 0.979816 H\n0.430296 0.788859 0.520184 H\n0.430296 0.711141 0.020184 H\n0.776308 0.981790 0.210466 C\n0.776308 0.518210 0.710466 C\n0.223692 0.018210 0.789534 C\n0.223692 0.481790 0.289534 C\n0.819026 0.881244 0.989349 N\n0.819026 0.618756 0.489349 N\n0.180974 0.118756 0.010651 N\n0.180974 0.381244 0.510651 N\n0.723073 0.902469 0.092940 N\n0.723073 0.597531 0.592940 N\n0.276927 0.097531 0.907060 N\n0.276927 0.402469 0.407060 N\n0.694858 0.995135 0.318542 N\n0.694858 0.504865 0.818542 N\n0.305142 0.004865 0.681458 N\n0.305142 0.495135 0.181458 N\n0.911102 0.042890 0.203569 N\n0.911102 0.457110 0.703569 N\n0.088898 0.957110 0.796431 N\n0.088898 0.542890 0.296431 N\n0.973651 0.126741 0.310690 N\n0.973651 0.373259 0.810690 N\n0.026349 0.873259 0.689310 N\n0.026349 0.626741 0.189310 N\n0.299353 0.901189 0.265329 Cl\n0.299353 0.598811 0.765329 Cl\n0.700647 0.098811 0.734671 Cl\n0.700647 0.401189 0.234671 Cl\n0.088736 0.179909 0.285106 O\n0.088736 0.320091 0.785106 O\n0.911264 0.820091 0.714894 O\n0.911264 0.679909 0.214894 O\n0.922537 0.149931 0.429688 O\n0.922537 0.350069 0.929688 O\n0.077463 0.850069 0.570312 O\n0.077463 0.649931 0.070312 O\n0.497118 0.252340 0.367379 O\n0.497118 0.247660 0.867379 O\n0.502882 0.747660 0.632621 O\n0.502882 0.752340 0.132621 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zn",
"density": 1.8013584492976333,
"density_atomic": 0.092489904547788,
"volume": 756.8393582224119,
"volume_molar": 6.51113306846204,
"formula_full": "Zn2 H28 C4 N20 Cl4 O12",
"formula_reduced": "ZnH14C2N10(ClO3)2",
"formula_anonymous": "AB2C2D6E10F14",
"energy": -413.05830935,
"energy_per_atom": -5.900832990714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.13830935,
"band_gap": 3.2858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3599603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.716000Z",
"spacegroup": 14
}
]
}