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{
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{
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{
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{
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"id": "mp-1190493",
"created_at": "2022-09-04T14:43:24.041240Z",
"structure_string": "Ni4 H20 C4 N4 Cl8 O8\n1.0\n-3.804798 -5.690169 1.038916\n-3.805850 5.690862 1.038863\n-0.399841 0.000083 -13.539051\nNi H C N Cl O\n4 20 4 4 8 8\ndirect\n0.999879 0.000173 0.750037 Ni\n0.999812 0.999890 0.499788 Ni\n0.999461 0.999507 0.249999 Ni\n0.000526 0.000305 0.000061 Ni\n0.322990 0.677029 0.125301 H\n0.322866 0.677179 0.625011 H\n0.677102 0.322813 0.374725 H\n0.677294 0.323005 0.875277 H\n0.272287 0.511836 0.367204 H\n0.272446 0.512242 0.867206 H\n0.488007 0.727530 0.382692 H\n0.488246 0.727812 0.882685 H\n0.727620 0.488190 0.132662 H\n0.727548 0.488054 0.632616 H\n0.511925 0.272454 0.117202 H\n0.511857 0.272337 0.617215 H\n0.262353 0.716794 0.310724 H\n0.262598 0.717252 0.810772 H\n0.283084 0.737380 0.439232 H\n0.283458 0.737728 0.939316 H\n0.737571 0.283308 0.189197 H\n0.737522 0.283281 0.689208 H\n0.716942 0.262591 0.060723 H\n0.716736 0.262432 0.560679 H\n0.225847 0.773934 0.125274 C\n0.225808 0.774181 0.625003 C\n0.774123 0.225797 0.374793 C\n0.774225 0.225896 0.875188 C\n0.326322 0.673500 0.374972 N\n0.326558 0.673913 0.874994 N\n0.673621 0.326526 0.124951 N\n0.673550 0.326399 0.624936 N\n0.179876 0.261588 0.155494 Cl\n0.179497 0.261702 0.655393 Cl\n0.738275 0.820171 0.094482 Cl\n0.738052 0.820366 0.594537 Cl\n0.819749 0.737743 0.344520 Cl\n0.820358 0.738027 0.844567 Cl\n0.261933 0.179677 0.405464 Cl\n0.262157 0.180060 0.905439 Cl\n0.172915 0.819756 0.208986 O\n0.173166 0.820237 0.708755 O\n0.180039 0.826782 0.041534 O\n0.179756 0.826773 0.541234 O\n0.826914 0.179660 0.291095 O\n0.826815 0.180004 0.791412 O\n0.819990 0.173155 0.458566 O\n0.820327 0.173034 0.958877 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 2.1649160837835035,
"density_atomic": 0.08120677330737958,
"volume": 591.083699611028,
"volume_molar": 7.415810916664934,
"formula_full": "Ni4 H20 C4 N4 Cl8 O8",
"formula_reduced": "NiH5CN(ClO)2",
"formula_anonymous": "ABCD2E2F5",
"energy": -263.7330036,
"energy_per_atom": -5.494437575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.7170036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.321000Z",
"spacegroup": 15
}
]
}