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{
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},
{
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"updated_at": "2021-11-28T01:39:59.571000Z",
"spacegroup": 39
},
{
"id": "mp-698303",
"created_at": "2022-09-04T14:48:10.644964Z",
"structure_string": "Mn2 P4 H72 C24 N12 Cl4 O4\n1.0\n4.173486 11.955883 0.000000\n-4.173486 11.955883 0.000000\n0.000000 9.796676 12.744268\nMn P H C N Cl O\n2 4 72 24 12 4 4\ndirect\n0.699443 0.300557 0.750000 Mn\n0.300557 0.699443 0.250000 Mn\n0.336084 0.462926 0.955848 P\n0.537074 0.663916 0.544152 P\n0.663916 0.537074 0.044152 P\n0.462926 0.336084 0.455848 P\n0.212135 0.849858 0.916887 H\n0.150142 0.787865 0.583113 H\n0.787865 0.150142 0.083113 H\n0.849858 0.212135 0.416887 H\n0.415182 0.628358 0.932835 H\n0.371642 0.584818 0.567165 H\n0.584818 0.371642 0.067165 H\n0.628358 0.415182 0.432835 H\n0.242944 0.710963 0.045751 H\n0.289037 0.757056 0.454249 H\n0.757056 0.289037 0.954249 H\n0.710963 0.242944 0.545751 H\n0.960694 0.787544 0.075440 H\n0.212456 0.039306 0.424560 H\n0.039306 0.212456 0.924560 H\n0.787544 0.960694 0.575440 H\n0.966174 0.756974 0.976523 H\n0.243026 0.033826 0.523477 H\n0.033826 0.243026 0.023477 H\n0.756974 0.966174 0.476523 H\n0.962115 0.919843 0.944458 H\n0.080157 0.037885 0.555542 H\n0.037885 0.080157 0.055542 H\n0.919843 0.962115 0.444458 H\n0.298236 0.501916 0.759794 H\n0.498084 0.701764 0.740206 H\n0.701764 0.498084 0.240206 H\n0.501916 0.298236 0.259794 H\n0.171282 0.692599 0.795294 H\n0.307401 0.828718 0.704706 H\n0.828718 0.307401 0.204706 H\n0.692599 0.171282 0.295294 H\n0.067850 0.630378 0.820123 H\n0.369622 0.932150 0.679877 H\n0.932150 0.369622 0.179877 H\n0.630378 0.067850 0.320123 H\n0.140067 0.361946 0.952302 H\n0.638054 0.859933 0.547698 H\n0.859933 0.638054 0.047698 H\n0.361946 0.140067 0.452302 H\n0.260952 0.251584 0.039785 H\n0.748416 0.739048 0.460215 H\n0.739048 0.748416 0.960215 H\n0.251584 0.260952 0.539785 H\n0.373193 0.224953 0.908559 H\n0.775047 0.626807 0.591441 H\n0.626807 0.775047 0.091441 H\n0.224953 0.373193 0.408559 H\n0.181395 0.311389 0.193609 H\n0.688611 0.818605 0.306391 H\n0.818605 0.688611 0.806391 H\n0.311389 0.181395 0.693609 H\n0.128372 0.509437 0.157772 H\n0.490563 0.871628 0.342228 H\n0.871628 0.490563 0.842228 H\n0.509437 0.128372 0.657772 H\n0.286475 0.314552 0.231614 H\n0.685448 0.713525 0.268386 H\n0.713525 0.685448 0.768386 H\n0.314552 0.286475 0.731614 H\n0.587858 0.089227 0.140591 H\n0.910773 0.412142 0.359409 H\n0.412142 0.910773 0.859409 H\n0.089227 0.587858 0.640591 H\n0.627439 0.112922 0.007311 H\n0.887078 0.372561 0.492689 H\n0.372561 0.887078 0.992689 H\n0.112922 0.627439 0.507311 H\n0.498046 0.059686 0.109881 H\n0.940314 0.501954 0.390119 H\n0.501954 0.940314 0.890119 H\n0.059686 0.498046 0.609881 H\n0.273134 0.714970 0.965047 C\n0.285030 0.726866 0.534953 C\n0.726866 0.285030 0.034953 C\n0.714970 0.273134 0.465047 C\n0.013094 0.787392 0.991813 C\n0.212608 0.986906 0.508187 C\n0.986906 0.212608 0.008187 C\n0.787392 0.013094 0.491813 C\n0.189216 0.579866 0.818796 C\n0.420134 0.810784 0.681204 C\n0.810784 0.420134 0.181204 C\n0.579866 0.189216 0.318796 C\n0.252654 0.318930 0.957760 C\n0.681070 0.747346 0.542240 C\n0.747346 0.681070 0.042240 C\n0.318930 0.252654 0.457760 C\n0.235000 0.367051 0.168205 C\n0.632949 0.765000 0.331795 C\n0.765000 0.632949 0.831795 C\n0.367051 0.235000 0.668205 C\n0.530157 0.136171 0.082805 C\n0.863829 0.469843 0.417195 C\n0.469843 0.863829 0.917195 C\n0.136171 0.530157 0.582805 C\n0.204081 0.664138 0.961752 N\n0.335862 0.795919 0.538248 N\n0.795919 0.335862 0.038248 N\n0.664138 0.204081 0.461752 N\n0.223717 0.473809 0.923529 N\n0.526191 0.776283 0.576471 N\n0.776283 0.526191 0.076471 N\n0.473809 0.223717 0.423529 N\n0.374372 0.323269 0.072215 N\n0.676731 0.625628 0.427785 N\n0.625628 0.676731 0.927785 N\n0.323269 0.374372 0.572215 N\n0.934759 0.254271 0.728135 Cl\n0.745729 0.065241 0.771865 Cl\n0.065241 0.745729 0.271865 Cl\n0.254271 0.934759 0.228135 Cl\n0.510696 0.404182 0.879988 O\n0.595818 0.489304 0.620012 O\n0.489304 0.595818 0.120012 O\n0.404182 0.510696 0.379988 O\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Mn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-P",
"density": 1.2644991980703622,
"density_atomic": 0.09592555529561156,
"volume": 1271.8195857614317,
"volume_molar": 6.277931612114946,
"formula_full": "Mn2 P4 H72 C24 N12 Cl4 O4",
"formula_reduced": "MnP2H36C12N6(ClO)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -674.7051587999999,
"energy_per_atom": -5.53037015409836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.8331588,
"band_gap": 4.1058,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0300229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.748000Z",
"spacegroup": 15
}
]
}