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{
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{
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"elements": [
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],
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"density_atomic": 0.10892694336671961,
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"volume_molar": 5.528605296235588,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
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"energy": -297.9645694,
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"energy_uncorrected": -288.5535694,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:23.761000Z",
"spacegroup": 2
},
{
"id": "mp-1180427",
"created_at": "2022-09-04T14:45:26.953797Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.109681 -0.408111 -1.553460\n-1.983001 7.313032 -4.826650\n-0.797039 0.612143 11.152082\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.500000 0.500000 Ni\n0.653958 0.270314 0.389725 H\n0.346042 0.729686 0.610275 H\n0.672107 0.455402 0.721206 H\n0.327893 0.544598 0.278794 H\n0.410959 0.382190 0.739269 H\n0.589041 0.617810 0.260731 H\n0.366794 0.586814 0.663735 H\n0.633206 0.413186 0.336265 H\n0.401858 0.195947 0.033097 H\n0.598142 0.804053 0.966903 H\n0.170198 0.034001 0.316804 H\n0.829802 0.965999 0.683196 H\n0.807549 0.408392 0.873113 H\n0.192451 0.591608 0.126887 H\n0.923843 0.525481 0.844470 H\n0.076157 0.474519 0.155530 H\n0.903442 0.950600 0.210181 H\n0.096558 0.049400 0.789819 H\n0.242294 0.933676 0.204247 H\n0.757706 0.066324 0.795753 H\n0.506538 0.096060 0.691889 H\n0.493462 0.903940 0.308111 H\n0.329659 0.008491 0.538225 H\n0.670341 0.991509 0.461775 H\n0.103614 0.799225 0.504623 H\n0.896386 0.200775 0.495377 H\n0.094458 0.762429 0.646621 H\n0.905542 0.237571 0.353379 H\n0.516547 0.008891 0.859789 H\n0.483453 0.991109 0.140211 H\n0.341680 0.880819 0.856111 H\n0.658320 0.119181 0.143889 H\n0.122033 0.277683 0.746394 H\n0.877967 0.722317 0.253606 H\n0.119958 0.128418 0.567550 H\n0.880042 0.871582 0.432450 H\n0.166035 0.983443 0.020395 H\n0.833965 0.016557 0.979605 H\n0.115146 0.194033 0.092060 H\n0.884854 0.805967 0.907940 H\n0.528269 0.333378 0.927109 H\n0.471731 0.666622 0.072891 H\n0.356563 0.392645 0.953889 H\n0.643437 0.607355 0.046111 H\n0.377588 0.057714 0.654918 C\n0.622412 0.942286 0.345082 C\n0.140120 0.862641 0.623547 C\n0.859880 0.137359 0.376453 C\n0.388495 0.984483 0.836382 C\n0.611505 0.015517 0.163618 C\n0.155353 0.161688 0.680776 C\n0.844647 0.838312 0.319224 C\n0.075932 0.048171 0.030458 C\n0.924068 0.951829 0.969542 C\n0.399154 0.282654 0.894478 C\n0.600846 0.717346 0.105522 C\n0.315955 0.916089 0.679351 N\n0.684045 0.083911 0.320649 N\n0.330562 0.214730 0.737615 N\n0.669438 0.785270 0.262385 N\n0.075211 0.008376 0.682870 N\n0.924789 0.991624 0.317130 N\n0.351713 0.144203 0.924063 N\n0.648287 0.855797 0.075937 N\n0.180055 0.656492 0.968166 Cl\n0.819945 0.343508 0.031834 Cl\n0.559841 0.441481 0.655168 O\n0.440159 0.558519 0.344832 O\n0.347570 0.599234 0.578034 O\n0.652430 0.400766 0.421966 O\n0.523411 0.494891 0.243524 O\n0.476589 0.505109 0.756476 O\n0.813907 0.444309 0.801935 O\n0.186093 0.555691 0.198065 O\n0.272027 0.035269 0.304822 O\n0.727973 0.964731 0.695178 O\n",
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"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
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}
]
}