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{
"id": "mp-562406",
"created_at": "2022-09-04T14:42:13.223547Z",
"structure_string": "Co4 H68 N24 Cl6 O20\n1.0\n6.990196 0.000000 0.000000\n0.000000 8.909209 0.000000\n0.000000 0.000000 17.657064\nCo H N Cl O\n4 68 24 6 20\ndirect\n0.500000 0.650119 0.393407 Co\n0.500000 0.349881 0.606593 Co\n0.000000 0.849881 0.893407 Co\n0.000000 0.150119 0.106593 Co\n0.223661 0.471935 0.376749 H\n0.276339 0.028065 0.876749 H\n0.300895 0.112024 0.184449 H\n0.114583 0.637705 0.119754 H\n0.791808 0.686020 0.474891 H\n0.000000 0.588793 0.840796 H\n0.285989 0.323723 0.087435 H\n0.276339 0.971935 0.123251 H\n0.723661 0.971935 0.123251 H\n0.348480 0.469491 0.296940 H\n0.699105 0.112024 0.184449 H\n0.208192 0.313980 0.525109 H\n0.617217 0.798443 0.279890 H\n0.851177 0.667748 0.989016 H\n0.291808 0.186020 0.025109 H\n0.648823 0.832252 0.489016 H\n0.351177 0.167748 0.510984 H\n0.614583 0.862295 0.619754 H\n0.776339 0.528065 0.623251 H\n0.699105 0.887976 0.815551 H\n0.117217 0.298443 0.220110 H\n0.148823 0.332252 0.010984 H\n0.848480 0.030509 0.796940 H\n0.500000 0.088793 0.659204 H\n0.348480 0.530509 0.703060 H\n0.614583 0.137705 0.380246 H\n0.223661 0.528065 0.623251 H\n0.848480 0.969491 0.203060 H\n0.885417 0.362295 0.880246 H\n0.291808 0.813980 0.974891 H\n0.791808 0.313980 0.525109 H\n0.199105 0.612024 0.315551 H\n0.285989 0.676277 0.912565 H\n0.800895 0.612024 0.315551 H\n0.351177 0.832252 0.489016 H\n0.214011 0.176277 0.587435 H\n0.617217 0.201557 0.720110 H\n0.714011 0.323723 0.087435 H\n0.117217 0.701557 0.779890 H\n0.385417 0.862295 0.619754 H\n0.708192 0.813980 0.974891 H\n0.785989 0.823723 0.412565 H\n0.382783 0.798443 0.279890 H\n0.500000 0.911207 0.340796 H\n0.723661 0.028065 0.876749 H\n0.651520 0.530509 0.703060 H\n0.776339 0.471935 0.376749 H\n0.882783 0.701557 0.779890 H\n0.714011 0.676277 0.912565 H\n0.851177 0.332252 0.010984 H\n0.882783 0.298443 0.220110 H\n0.885417 0.637705 0.119754 H\n0.648823 0.167748 0.510984 H\n0.148823 0.667748 0.989016 H\n0.151520 0.969491 0.203060 H\n0.708192 0.186020 0.025109 H\n0.114583 0.362295 0.880246 H\n0.785989 0.176277 0.587435 H\n0.214011 0.823723 0.412565 H\n0.151520 0.030509 0.796940 H\n0.199105 0.387976 0.684449 H\n0.385417 0.137705 0.380246 H\n0.000000 0.411207 0.159204 H\n0.208192 0.686020 0.474891 H\n0.300895 0.887976 0.815551 H\n0.800895 0.387976 0.684449 H\n0.651520 0.469491 0.296940 H\n0.382783 0.201557 0.720110 H\n0.798750 0.738897 0.948239 N\n0.201250 0.261103 0.051761 N\n0.798750 0.261103 0.051761 N\n0.500000 0.335667 0.872174 N\n0.796919 0.038645 0.160790 N\n0.000000 0.164333 0.372174 N\n0.000000 0.835667 0.627826 N\n0.703081 0.538645 0.339210 N\n0.703081 0.461355 0.660790 N\n0.298750 0.761103 0.448239 N\n0.000000 0.306758 0.185210 N\n0.298750 0.238897 0.551761 N\n0.203081 0.038645 0.160790 N\n0.000000 0.693242 0.814790 N\n0.701250 0.238897 0.551761 N\n0.296919 0.461355 0.660790 N\n0.701250 0.761103 0.448239 N\n0.296919 0.538645 0.339210 N\n0.500000 0.193242 0.685210 N\n0.500000 0.664333 0.127826 N\n0.201250 0.738897 0.948239 N\n0.796919 0.961355 0.839210 N\n0.500000 0.806758 0.314790 N\n0.203081 0.961355 0.839210 N\n0.000000 0.188505 0.708725 Cl\n0.500000 0.311495 0.208725 Cl\n0.500000 0.688505 0.791275 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.811495 0.291275 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.413300 0.931090 O\n0.342759 0.294455 0.841133 O\n0.657241 0.705545 0.158867 O\n0.000000 0.984097 0.036930 O\n0.000000 0.015903 0.963070 O\n0.500000 0.089717 0.403068 O\n0.842759 0.794455 0.658867 O\n0.842759 0.205545 0.341133 O\n0.500000 0.586700 0.068910 O\n0.657241 0.294455 0.841133 O\n0.500000 0.910283 0.596932 O\n0.000000 0.410283 0.903068 O\n0.000000 0.913300 0.568910 O\n0.000000 0.589717 0.096932 O\n0.000000 0.086700 0.431090 O\n0.157241 0.794455 0.658867 O\n0.342759 0.705545 0.158867 O\n0.500000 0.484097 0.463070 O\n0.500000 0.515903 0.536930 O\n0.157241 0.205545 0.341133 O\n",
"nsites": 122,
"nelements": 5,
"elements": [
"Co",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O",
"density": 1.7715432675078093,
"density_atomic": 0.11094630405096732,
"volume": 1099.6310426344148,
"volume_molar": 5.427977805581974,
"formula_full": "Co4 H68 N24 Cl6 O20",
"formula_reduced": "Co2H34N12Cl3O10",
"formula_anonymous": "A2B3C10D12E34",
"energy": -646.68301149,
"energy_per_atom": -5.30068042204918,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -626.39101149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000569,
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"updated_at": "2021-11-28T01:35:37.292000Z",
"spacegroup": 58
},
{
"id": "mp-729048",
"created_at": "2022-09-04T14:39:39.917241Z",
"structure_string": "Co4 H64 Ru4 N40 Cl4 O40\n1.0\n17.965474 0.000000 0.000000\n0.000000 6.193677 0.000000\n0.000000 1.201827 14.669861\nCo H Ru N Cl O\n4 64 4 40 4 40\ndirect\n0.502384 0.354784 0.231297 Co\n0.002384 0.645216 0.268703 Co\n0.497616 0.645216 0.768703 Co\n0.997616 0.354784 0.731297 Co\n0.708728 0.579962 0.616915 H\n0.208728 0.420038 0.883085 H\n0.291272 0.420038 0.383085 H\n0.791272 0.579962 0.116915 H\n0.552645 0.122828 0.104869 H\n0.052645 0.877172 0.395131 H\n0.447355 0.877172 0.895131 H\n0.947355 0.122828 0.604869 H\n0.564213 0.382578 0.075035 H\n0.064213 0.617422 0.424965 H\n0.435787 0.617422 0.924965 H\n0.935787 0.382578 0.575035 H\n0.480884 0.270395 0.067998 H\n0.980884 0.729605 0.432002 H\n0.519116 0.729605 0.932002 H\n0.019116 0.270395 0.567998 H\n0.370007 0.232344 0.275974 H\n0.870007 0.767656 0.224026 H\n0.629993 0.767656 0.724026 H\n0.129993 0.232344 0.775974 H\n0.375040 0.345695 0.170232 H\n0.875040 0.654305 0.329768 H\n0.624960 0.654305 0.829768 H\n0.124960 0.345695 0.670232 H\n0.400092 0.089744 0.192432 H\n0.900092 0.910256 0.307568 H\n0.599908 0.910256 0.807568 H\n0.099908 0.089744 0.692432 H\n0.642171 0.361994 0.228246 H\n0.142171 0.638006 0.271754 H\n0.357829 0.638006 0.771754 H\n0.857829 0.361994 0.728246 H\n0.607576 0.601585 0.195749 H\n0.107576 0.398415 0.304251 H\n0.392424 0.398415 0.804251 H\n0.892424 0.601585 0.695749 H\n0.614930 0.526552 0.305607 H\n0.114930 0.473448 0.194393 H\n0.385070 0.473448 0.694393 H\n0.885070 0.526552 0.805607 H\n0.510914 0.946968 0.255912 H\n0.010914 0.053032 0.244088 H\n0.489086 0.053032 0.744088 H\n0.989086 0.946968 0.755912 H\n0.524478 0.051954 0.353173 H\n0.024478 0.948046 0.146827 H\n0.475522 0.948046 0.646827 H\n0.975522 0.051954 0.853173 H\n0.592897 0.048970 0.276746 H\n0.092897 0.951030 0.223254 H\n0.407103 0.951030 0.723254 H\n0.907103 0.048970 0.776746 H\n0.424998 0.370417 0.374473 H\n0.924998 0.629583 0.125527 H\n0.575002 0.629583 0.625527 H\n0.075002 0.370417 0.874473 H\n0.514041 0.397300 0.402223 H\n0.014041 0.602700 0.097777 H\n0.485959 0.602700 0.597777 H\n0.985959 0.397300 0.902223 H\n0.466934 0.604979 0.352710 H\n0.966934 0.395021 0.147290 H\n0.533066 0.395021 0.647290 H\n0.033066 0.604979 0.852710 H\n0.726928 0.938426 0.528528 Ru\n0.226928 0.061574 0.971472 Ru\n0.273072 0.061574 0.471472 Ru\n0.773072 0.938426 0.028528 Ru\n0.763883 0.140175 0.448810 N\n0.263883 0.859825 0.051190 N\n0.236117 0.859825 0.551190 N\n0.736117 0.140175 0.948810 N\n0.682385 0.766848 0.421586 N\n0.182385 0.233152 0.078414 N\n0.317615 0.233152 0.578414 N\n0.817615 0.766848 0.921586 N\n0.624511 0.106273 0.533804 N\n0.124511 0.893727 0.966196 N\n0.375489 0.893727 0.466196 N\n0.875489 0.106273 0.033804 N\n0.769980 0.078722 0.646674 N\n0.269980 0.921278 0.853326 N\n0.230020 0.921278 0.353326 N\n0.730020 0.078722 0.146674 N\n0.826388 0.752173 0.523359 N\n0.326388 0.247827 0.976641 N\n0.173612 0.247827 0.476641 N\n0.673612 0.752173 0.023359 N\n0.528250 0.271975 0.107174 N\n0.028250 0.728025 0.392826 N\n0.471750 0.728025 0.892826 N\n0.971750 0.271975 0.607174 N\n0.401313 0.240030 0.216608 N\n0.901313 0.759970 0.283392 N\n0.598687 0.759970 0.783392 N\n0.098687 0.240030 0.716608 N\n0.602344 0.472221 0.243103 N\n0.102344 0.527779 0.256897 N\n0.397656 0.527779 0.756897 N\n0.897656 0.472221 0.743103 N\n0.536762 0.072526 0.285234 N\n0.036762 0.927474 0.214766 N\n0.463238 0.927474 0.714766 N\n0.963238 0.072526 0.785234 N\n0.474884 0.440879 0.353197 N\n0.974884 0.559121 0.146803 N\n0.525116 0.559121 0.646803 N\n0.025116 0.440879 0.853197 N\n0.464698 0.685865 0.163745 Cl\n0.964698 0.314135 0.336255 Cl\n0.535302 0.314135 0.836255 Cl\n0.035302 0.685865 0.663745 Cl\n0.724754 0.711643 0.360697 O\n0.224754 0.288357 0.139303 O\n0.275246 0.288357 0.639303 O\n0.775246 0.711643 0.860697 O\n0.614395 0.723574 0.420243 O\n0.114395 0.276426 0.079757 O\n0.385605 0.276426 0.579757 O\n0.885605 0.723574 0.920243 O\n0.605199 0.228160 0.465824 O\n0.105199 0.771840 0.034176 O\n0.394801 0.771840 0.534176 O\n0.894801 0.228160 0.965824 O\n0.583429 0.080458 0.602087 O\n0.083429 0.919542 0.897913 O\n0.416571 0.919542 0.397913 O\n0.916571 0.080458 0.102087 O\n0.737477 0.228057 0.681534 O\n0.237477 0.771943 0.818466 O\n0.262523 0.771943 0.318466 O\n0.762523 0.228057 0.181534 O\n0.830201 0.004767 0.679986 O\n0.330201 0.995233 0.820014 O\n0.169799 0.995233 0.320014 O\n0.669799 0.004767 0.179986 O\n0.827360 0.556333 0.552283 O\n0.327360 0.443667 0.947717 O\n0.172640 0.443667 0.447717 O\n0.672640 0.556333 0.052283 O\n0.884083 0.839937 0.489725 O\n0.384083 0.160063 0.010275 O\n0.115917 0.160063 0.510275 O\n0.615917 0.839937 0.989725 O\n0.787174 0.266174 0.392721 O\n0.287174 0.733826 0.107279 O\n0.212826 0.733826 0.607279 O\n0.712826 0.266174 0.892721 O\n0.681073 0.716409 0.615810 O\n0.181073 0.283591 0.884190 O\n0.318927 0.283591 0.384190 O\n0.818927 0.716409 0.115810 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
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"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O-Ru",
"density": 2.081919542038611,
"density_atomic": 0.0955677510881903,
"volume": 1632.3498065371716,
"volume_molar": 6.301436092644625,
"formula_full": "Co4 H64 Ru4 N40 Cl4 O40",
"formula_reduced": "CoH16RuN10ClO10",
"formula_anonymous": "ABCD10E10F16",
"energy": -928.82883466,
"energy_per_atom": -5.9540309914102565,
"energy_above_hull": null,
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"energy_uncorrected": -877.90083466,
"band_gap": 2.0519,
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"is_magnetic": true,
"total_magnetization": 16.3200549,
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"updated_at": "2021-11-28T01:34:33.109000Z",
"spacegroup": 14
},
{
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"id": "mp-600233",
"created_at": "2022-09-04T14:48:30.903690Z",
"structure_string": "Co4 H56 C12 N4 Cl12 O8\n1.0\n7.281171 0.000000 0.000000\n0.000000 8.245992 0.000000\n0.000000 0.000000 16.876708\nCo H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.074075 0.688772 0.961176 H\n0.573913 0.694124 0.715469 H\n0.461912 0.788502 0.310607 H\n0.750000 0.744534 0.371214 H\n0.750000 0.755466 0.871214 H\n0.461912 0.711498 0.810607 H\n0.925925 0.311228 0.038824 H\n0.873859 0.491095 0.865954 H\n0.926087 0.805876 0.215469 H\n0.538088 0.288502 0.189393 H\n0.250000 0.543777 0.224962 H\n0.126141 0.991095 0.634046 H\n0.038088 0.711498 0.810607 H\n0.079727 0.117285 0.230363 H\n0.373859 0.991095 0.634046 H\n0.574075 0.188772 0.538824 H\n0.961912 0.288502 0.189393 H\n0.425925 0.811228 0.461176 H\n0.574075 0.311228 0.038824 H\n0.073913 0.305876 0.284531 H\n0.038088 0.788502 0.310607 H\n0.100557 0.314107 0.983772 H\n0.920273 0.617285 0.269637 H\n0.626141 0.008905 0.365954 H\n0.750000 0.456223 0.775038 H\n0.961912 0.211498 0.689393 H\n0.750000 0.043777 0.275038 H\n0.538088 0.211498 0.689393 H\n0.250000 0.255466 0.628786 H\n0.579727 0.882715 0.769637 H\n0.079727 0.382715 0.730363 H\n0.579727 0.617285 0.269637 H\n0.626141 0.491095 0.865954 H\n0.925925 0.188772 0.538824 H\n0.074075 0.811228 0.461176 H\n0.926087 0.694124 0.715469 H\n0.425925 0.688772 0.961176 H\n0.073913 0.194124 0.784531 H\n0.250000 0.956223 0.724962 H\n0.899443 0.814107 0.516228 H\n0.420273 0.117285 0.230363 H\n0.100557 0.185893 0.483772 H\n0.600557 0.814107 0.516228 H\n0.920273 0.882715 0.769637 H\n0.250000 0.244534 0.128786 H\n0.873859 0.008905 0.365954 H\n0.600557 0.685893 0.016228 H\n0.426087 0.194124 0.784531 H\n0.399443 0.185893 0.483772 H\n0.899443 0.685893 0.016228 H\n0.126141 0.508905 0.134046 H\n0.373859 0.508905 0.134046 H\n0.573913 0.805876 0.215469 H\n0.426087 0.305876 0.284531 H\n0.420273 0.382715 0.730363 H\n0.399443 0.314107 0.983772 H\n0.421465 0.250502 0.725565 C\n0.921465 0.749498 0.274435 C\n0.750000 0.520414 0.831958 C\n0.921465 0.750502 0.774435 C\n0.250000 0.020414 0.668042 C\n0.250000 0.479586 0.168042 C\n0.421465 0.249498 0.225565 C\n0.578535 0.749498 0.274435 C\n0.750000 0.979586 0.331958 C\n0.578535 0.750502 0.774435 C\n0.078535 0.250502 0.725565 C\n0.078535 0.249498 0.225565 C\n0.250000 0.198632 0.683873 N\n0.750000 0.801368 0.316127 N\n0.750000 0.698632 0.816127 N\n0.250000 0.301368 0.183873 N\n0.250000 0.002041 0.418162 Cl\n0.750000 0.502041 0.081838 Cl\n0.750000 0.435285 0.404820 Cl\n0.750000 0.064715 0.904820 Cl\n0.250000 0.494391 0.403080 Cl\n0.250000 0.935285 0.095180 Cl\n0.250000 0.564715 0.595180 Cl\n0.750000 0.505609 0.596920 Cl\n0.250000 0.005609 0.903080 Cl\n0.750000 0.994391 0.096920 Cl\n0.750000 0.997959 0.581838 Cl\n0.250000 0.497959 0.918162 Cl\n0.537652 0.748498 0.475072 O\n0.962348 0.751502 0.975072 O\n0.037652 0.248498 0.024928 O\n0.037652 0.251502 0.524928 O\n0.537652 0.751502 0.975072 O\n0.462348 0.248498 0.024928 O\n0.962348 0.748498 0.475072 O\n0.462348 0.251502 0.524928 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.7137632830089133,
"density_atomic": 0.0947413037700932,
"volume": 1013.2856122917757,
"volume_molar": 6.3564047784415205,
"formula_full": "Co4 H56 C12 N4 Cl12 O8",
"formula_reduced": "CoH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -489.50094537,
"energy_per_atom": -5.0989681809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.64094537000005,
"band_gap": 2.6521,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0004828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.248000Z",
"spacegroup": 62
}
]
}