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{
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"structure_string": "Co1 H22 N7 Cl4 O8\n1.0\n6.884696 0.000000 0.000000\n3.295447 6.355203 0.000000\n3.209951 2.004923 9.452075\nCo H N Cl O\n1 22 7 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.190793 0.573835 0.069189 H\n0.563271 0.166471 0.068540 H\n0.171141 0.189426 0.064987 H\n0.346131 0.752858 0.838621 H\n0.871809 0.342542 0.782961 H\n0.749695 0.062238 0.843024 H\n0.998624 0.881509 0.789636 H\n0.066709 0.349500 0.840110 H\n0.345558 0.996379 0.784817 H\n0.567034 0.576141 0.540180 H\n0.334010 0.596555 0.540272 H\n0.665990 0.403445 0.459728 H\n0.432966 0.423859 0.459820 H\n0.654442 0.003621 0.215183 H\n0.933291 0.650500 0.159890 H\n0.001376 0.118491 0.210364 H\n0.250305 0.937762 0.156976 H\n0.128191 0.657458 0.217039 H\n0.653869 0.247142 0.161379 H\n0.828859 0.810574 0.935013 H\n0.436729 0.833529 0.931460 H\n0.809207 0.426165 0.930811 H\n0.683442 0.114043 0.127286 N\n0.072224 0.686110 0.127713 N\n0.115706 0.069147 0.122574 N\n0.500000 0.500000 0.500000 N\n0.884294 0.930853 0.877426 N\n0.927776 0.313890 0.872287 N\n0.316558 0.885957 0.872714 N\n0.184226 0.194738 0.438406 Cl\n0.370773 0.371715 0.889149 Cl\n0.629227 0.628285 0.110851 Cl\n0.815774 0.805262 0.561594 Cl\n0.134088 0.143269 0.592240 O\n0.700012 0.656525 0.612172 O\n0.024309 0.695439 0.616496 O\n0.675548 0.997800 0.617974 O\n0.324452 0.002200 0.382026 O\n0.975691 0.304561 0.383504 O\n0.299988 0.343475 0.387828 O\n0.865912 0.856731 0.407760 O\n",
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{
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"formula_full": "Co1 H22 N7 Cl4 O8",
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"updated_at": "2021-11-28T01:34:41.366000Z",
"spacegroup": 8
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{
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"formula_full": "Co4 H88 C12 N24 O32",
"formula_reduced": "CoH22C3(N3O4)2",
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{
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"id": "mp-1204304",
"created_at": "2022-09-04T14:42:23.546660Z",
"structure_string": "Co2 H40 C44 N20 O12\n1.0\n7.742642 0.000000 0.000000\n0.000000 11.587381 0.000000\n-4.793371 0.000000 15.537329\nCo H C N O\n2 40 44 20 12\ndirect\n0.500000 0.660790 0.750000 Co\n0.500000 0.339210 0.250000 Co\n0.558942 0.681635 0.928818 H\n0.441058 0.681635 0.571182 H\n0.441058 0.318365 0.071182 H\n0.558942 0.318365 0.428818 H\n0.344703 0.676916 0.881303 H\n0.655297 0.676916 0.618697 H\n0.655297 0.323084 0.118697 H\n0.344703 0.323084 0.381303 H\n0.667254 0.457683 0.875458 H\n0.332746 0.457683 0.624542 H\n0.332746 0.542317 0.124542 H\n0.667254 0.542317 0.375458 H\n0.673188 0.244224 0.881363 H\n0.326812 0.244224 0.618637 H\n0.326812 0.755776 0.118637 H\n0.673188 0.755776 0.381363 H\n0.581361 0.074842 0.889461 H\n0.418639 0.074842 0.610539 H\n0.418639 0.925158 0.110539 H\n0.581361 0.925158 0.389461 H\n0.580816 0.862816 0.883196 H\n0.419184 0.862816 0.616804 H\n0.419184 0.137184 0.116804 H\n0.580816 0.137184 0.383196 H\n0.215815 0.116015 0.969300 H\n0.784185 0.116015 0.530700 H\n0.784185 0.883985 0.030700 H\n0.215815 0.883985 0.469300 H\n0.026277 0.108434 0.819363 H\n0.973723 0.108434 0.680637 H\n0.973723 0.891566 0.180637 H\n0.026277 0.891566 0.319363 H\n0.112938 0.475531 0.802876 H\n0.887062 0.475531 0.697124 H\n0.887062 0.524469 0.197124 H\n0.112938 0.524469 0.302876 H\n0.296665 0.469491 0.954694 H\n0.703335 0.469491 0.545306 H\n0.703335 0.530509 0.045306 H\n0.296665 0.530509 0.454694 H\n0.592578 0.407326 0.819707 C\n0.407422 0.407326 0.680293 C\n0.407422 0.592674 0.180293 C\n0.592578 0.592674 0.319707 C\n0.595613 0.287350 0.822591 C\n0.404387 0.287350 0.677409 C\n0.404387 0.712650 0.177409 C\n0.595613 0.712650 0.322591 C\n0.500000 0.223685 0.750000 C\n0.500000 0.776315 0.250000 C\n0.500000 0.095951 0.750000 C\n0.500000 0.904049 0.250000 C\n0.545455 0.032619 0.826921 C\n0.454545 0.032619 0.673079 C\n0.454545 0.967381 0.173079 C\n0.545455 0.967381 0.326921 C\n0.544812 0.912790 0.823948 C\n0.455188 0.912790 0.676052 C\n0.455188 0.087210 0.176052 C\n0.544812 0.087210 0.323948 C\n0.192088 0.195150 0.931136 C\n0.807912 0.195150 0.568864 C\n0.807912 0.804850 0.068864 C\n0.192088 0.804850 0.431136 C\n0.085177 0.190757 0.845628 C\n0.914823 0.190757 0.654372 C\n0.914823 0.809243 0.154372 C\n0.085177 0.809243 0.345628 C\n0.054137 0.291732 0.795828 C\n0.945863 0.291732 0.704172 C\n0.945863 0.708268 0.204172 C\n0.054137 0.708268 0.295828 C\n0.130629 0.393757 0.837204 C\n0.869371 0.393757 0.662796 C\n0.869371 0.606243 0.162796 C\n0.130629 0.606243 0.337204 C\n0.235228 0.390266 0.922838 C\n0.764772 0.390266 0.577162 C\n0.764772 0.609734 0.077162 C\n0.235228 0.609734 0.422838 C\n0.922935 0.700753 0.849293 C\n0.077065 0.700753 0.650707 C\n0.077065 0.299247 0.150707 C\n0.922935 0.299247 0.349293 C\n0.114448 0.839549 0.916679 N\n0.885552 0.839549 0.583321 N\n0.885552 0.160451 0.083321 N\n0.114448 0.160451 0.416679 N\n0.778388 0.668028 0.809362 N\n0.221612 0.668028 0.690638 N\n0.221612 0.331972 0.190638 N\n0.778388 0.331972 0.309362 N\n0.089412 0.724213 0.894618 N\n0.910588 0.724213 0.605382 N\n0.910588 0.275787 0.105382 N\n0.089412 0.275787 0.394618 N\n0.500000 0.468020 0.750000 N\n0.500000 0.531980 0.250000 N\n0.500000 0.852275 0.750000 N\n0.500000 0.147725 0.250000 N\n0.268905 0.292949 0.970037 N\n0.731095 0.292949 0.529963 N\n0.731095 0.707051 0.029963 N\n0.268905 0.707051 0.470037 N\n0.989114 0.910614 0.889225 O\n0.010886 0.910614 0.610775 O\n0.010886 0.089386 0.110775 O\n0.989114 0.089386 0.389225 O\n0.268034 0.865359 0.964231 O\n0.731966 0.865359 0.535769 O\n0.731966 0.134641 0.035769 O\n0.268034 0.134641 0.464231 O\n0.463302 0.655028 0.875456 O\n0.536698 0.655028 0.624544 O\n0.536698 0.344972 0.124544 O\n0.463302 0.344972 0.375456 O\n",
"nsites": 118,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.3803838075161299,
"density_atomic": 0.0846508219170134,
"volume": 1393.9616571671347,
"volume_molar": 7.114096028392669,
"formula_full": "Co2 H40 C44 N20 O12",
"formula_reduced": "CoH20C22(N5O3)2",
"formula_anonymous": "AB6C10D20E22",
"energy": -798.64128999,
"energy_per_atom": -6.768146525338984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -787.12128999,
"band_gap": 2.5676,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4078518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.899000Z",
"spacegroup": 13
}
]
}