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{
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"results": [
{
"id": "mp-643670",
"created_at": "2022-09-04T14:39:59.841517Z",
"structure_string": "Mn16 In8 C72 O72\n1.0\n-6.923065 6.923065 14.392782\n6.923065 -6.923065 14.392782\n6.923065 6.923065 -14.392782\nMn In C O\n16 8 72 72\ndirect\n0.330045 0.293203 0.679447 Mn\n0.793203 0.613756 0.963159 Mn\n0.669955 0.706797 0.320553 Mn\n0.278651 0.028651 0.250000 Mn\n0.471349 0.221349 0.250000 Mn\n0.164554 0.914554 0.250000 Mn\n0.721349 0.971349 0.750000 Mn\n0.585446 0.335446 0.250000 Mn\n0.528651 0.778651 0.750000 Mn\n0.835446 0.085446 0.750000 Mn\n0.886244 0.349403 0.179447 Mn\n0.206797 0.386244 0.036841 Mn\n0.414554 0.664554 0.750000 Mn\n0.849403 0.169955 0.463159 Mn\n0.113756 0.650597 0.820553 Mn\n0.150597 0.830045 0.536841 Mn\n0.835764 0.166496 0.945483 In\n0.390281 0.335764 0.169268 In\n0.333504 0.778987 0.669268 In\n0.278987 0.109719 0.445483 In\n0.666496 0.221013 0.330732 In\n0.721013 0.890281 0.554517 In\n0.609719 0.664236 0.830732 In\n0.164236 0.833504 0.054517 In\n0.340967 0.220467 0.202513 C\n0.023626 0.860487 0.438467 C\n0.396831 0.969469 0.315226 C\n0.712761 0.478539 0.838240 C\n0.077980 0.414841 0.938467 C\n0.287239 0.521461 0.161760 C\n0.482047 0.861547 0.702513 C\n0.091103 0.691687 0.431675 C\n0.638453 0.840967 0.620500 C\n0.530531 0.345756 0.427361 C\n0.906420 0.219178 0.871562 C\n0.191687 0.260012 0.600584 C\n0.361547 0.159033 0.379500 C\n0.746335 0.311075 0.092688 C\n0.534859 0.406420 0.187243 C\n0.846352 0.753665 0.064740 C\n0.021461 0.359700 0.234221 C\n0.153648 0.246335 0.935260 C\n0.195591 0.433452 0.162058 C\n0.908897 0.308313 0.568325 C\n0.771394 0.033533 0.337942 C\n0.603169 0.030531 0.684774 C\n0.659033 0.779533 0.797487 C\n0.374521 0.212761 0.734221 C\n0.933452 0.271394 0.237860 C\n0.140300 0.874521 0.661760 C\n0.533533 0.695591 0.262140 C\n0.469469 0.654244 0.572639 C\n0.152384 0.965141 0.371562 C\n0.066548 0.728606 0.762140 C\n0.625479 0.787239 0.265779 C\n0.960103 0.039711 0.834036 C\n0.418395 0.103169 0.072639 C\n0.922020 0.585159 0.061533 C\n0.718388 0.653648 0.407312 C\n0.239988 0.340572 0.931675 C\n0.360487 0.422020 0.836861 C\n0.228606 0.966467 0.662058 C\n0.808313 0.739988 0.399416 C\n0.294325 0.873933 0.334036 C\n0.373933 0.539897 0.579607 C\n0.279533 0.982047 0.120500 C\n0.039897 0.960289 0.165964 C\n0.465141 0.593580 0.812757 C\n0.720467 0.017953 0.879500 C\n0.845756 0.918395 0.815226 C\n0.085159 0.523626 0.663139 C\n0.760012 0.659428 0.068325 C\n0.914841 0.476374 0.336861 C\n0.466467 0.304409 0.737860 C\n0.811075 0.218388 0.564740 C\n0.705675 0.126067 0.665964 C\n0.626067 0.460103 0.420393 C\n0.460289 0.794325 0.920393 C\n0.639513 0.577980 0.163139 C\n0.581605 0.896831 0.927361 C\n0.188925 0.781612 0.435260 C\n0.840572 0.408897 0.100584 C\n0.859700 0.125479 0.338240 C\n0.847616 0.034859 0.628438 C\n0.804409 0.566548 0.837942 C\n0.253665 0.688925 0.907312 C\n0.093580 0.780822 0.128438 C\n0.978539 0.640300 0.765779 C\n0.281612 0.346352 0.592688 C\n0.280822 0.652384 0.687243 C\n0.539711 0.205675 0.079607 C\n0.517953 0.138453 0.297487 C\n0.159428 0.591103 0.899416 C\n0.976374 0.139513 0.561533 C\n0.719178 0.347616 0.312757 C\n0.154244 0.081605 0.184774 C\n0.457614 0.915030 0.673291 O\n0.433568 0.578640 0.460107 O\n0.566432 0.421360 0.539893 O\n0.415030 0.241739 0.457417 O\n0.622449 0.495421 0.064182 O\n0.804573 0.360641 0.351941 O\n0.381467 0.026539 0.960107 O\n0.284322 0.957614 0.042583 O\n0.715678 0.042386 0.957417 O\n0.004579 0.568761 0.127028 O\n0.814502 0.448008 0.054080 O\n0.596318 0.835830 0.229703 O\n0.747516 0.619689 0.460521 O\n0.260421 0.314502 0.866493 O\n0.040429 0.013550 0.886703 O\n0.195427 0.639359 0.648059 O\n0.252484 0.380311 0.539479 O\n0.893873 0.633384 0.729703 O\n0.139359 0.991300 0.443932 O\n0.473461 0.933568 0.354928 O\n0.187858 0.466188 0.240587 O\n0.335830 0.606127 0.239511 O\n0.921360 0.881467 0.854928 O\n0.725601 0.947270 0.259413 O\n0.033812 0.774399 0.721670 O\n0.119689 0.159168 0.872172 O\n0.526539 0.066432 0.645072 O\n0.664170 0.393873 0.760489 O\n0.866616 0.096318 0.260489 O\n0.258261 0.215678 0.173291 O\n0.542386 0.084970 0.326709 O\n0.941733 0.877551 0.372972 O\n0.860641 0.008700 0.556068 O\n0.346274 0.459571 0.473120 O\n0.213004 0.752484 0.372172 O\n0.659168 0.286996 0.039479 O\n0.893928 0.760421 0.445920 O\n0.377551 0.504579 0.935818 O\n0.653726 0.540429 0.526880 O\n0.051992 0.606072 0.366493 O\n0.741739 0.784322 0.826709 O\n0.786996 0.247516 0.627828 O\n0.931239 0.558267 0.435818 O\n0.047368 0.695427 0.056068 O\n0.966188 0.225601 0.278330 O\n0.552730 0.312142 0.778330 O\n0.812142 0.533812 0.759413 O\n0.373153 0.846274 0.386703 O\n0.618533 0.973461 0.039893 O\n0.133384 0.903682 0.739511 O\n0.403682 0.164170 0.770297 O\n0.995421 0.431239 0.872972 O\n0.078640 0.118533 0.145072 O\n0.491300 0.547368 0.851941 O\n0.274399 0.052730 0.740587 O\n0.340832 0.713004 0.960521 O\n0.106127 0.366616 0.270297 O\n0.486450 0.873153 0.026880 O\n0.739579 0.685498 0.133507 O\n0.058267 0.122449 0.627028 O\n0.626847 0.153726 0.613297 O\n0.508700 0.452632 0.148059 O\n0.952632 0.304573 0.943932 O\n0.959571 0.986450 0.113297 O\n0.513550 0.126847 0.973120 O\n0.948008 0.393928 0.633507 O\n0.584970 0.758261 0.542583 O\n0.185498 0.551992 0.945920 O\n0.447270 0.687858 0.221670 O\n0.880311 0.840832 0.127828 O\n0.068761 0.441733 0.564182 O\n0.106072 0.239579 0.554080 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Mn",
"In",
"C",
"O"
],
"chemical_system": "C-In-Mn-O",
"density": 2.2954091155336473,
"density_atomic": 0.06088463749801832,
"volume": 2759.316748916639,
"volume_molar": 9.891067775834273,
"formula_full": "Mn16 In8 C72 O72",
"formula_reduced": "Mn2In(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1311.28164116,
"energy_per_atom": -7.805247864047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1235.12964116,
"band_gap": 2.4416,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.953000Z",
"spacegroup": 88
},
{
"id": "mp-1180014",
"created_at": "2022-09-04T14:46:56.296520Z",
"structure_string": "Rh24 C76 N4 O60\n1.0\n9.714772 0.000000 -1.276005\n0.000000 17.928814 0.000000\n-0.208442 0.000000 17.975164\nRh C N O\n24 76 4 60\ndirect\n0.001410 0.424594 0.493469 Rh\n0.998590 0.924594 0.006531 Rh\n0.998590 0.575406 0.506531 Rh\n0.001410 0.075406 0.993469 Rh\n0.044094 0.292863 0.589628 Rh\n0.955906 0.792863 0.910372 Rh\n0.955906 0.707137 0.410372 Rh\n0.044094 0.207137 0.089628 Rh\n0.003748 0.189517 0.468698 Rh\n0.996252 0.689517 0.031302 Rh\n0.996252 0.810483 0.531302 Rh\n0.003748 0.310483 0.968698 Rh\n0.962552 0.316046 0.372687 Rh\n0.037448 0.816046 0.127313 Rh\n0.037448 0.683954 0.627313 Rh\n0.962552 0.183954 0.872687 Rh\n0.803924 0.297150 0.492164 Rh\n0.196076 0.797150 0.007836 Rh\n0.196076 0.702850 0.507836 Rh\n0.803924 0.202850 0.992164 Rh\n0.202892 0.303680 0.470362 Rh\n0.797108 0.803680 0.029638 Rh\n0.797108 0.696320 0.529638 Rh\n0.202892 0.196320 0.970362 Rh\n0.905316 0.493797 0.557844 C\n0.094684 0.993797 0.942156 C\n0.094684 0.506203 0.442156 C\n0.905316 0.006203 0.057844 C\n0.185348 0.376847 0.562084 C\n0.814652 0.876847 0.937916 C\n0.814652 0.623153 0.437916 C\n0.185348 0.123153 0.062084 C\n0.821030 0.389647 0.418610 C\n0.178970 0.889647 0.081390 C\n0.178970 0.610353 0.581390 C\n0.821030 0.110353 0.918610 C\n0.978488 0.343631 0.670486 C\n0.021512 0.843631 0.829514 C\n0.021512 0.656369 0.329514 C\n0.978488 0.156369 0.170486 C\n0.181276 0.238652 0.654939 C\n0.818724 0.738652 0.845061 C\n0.818724 0.761348 0.345061 C\n0.181276 0.261348 0.154939 C\n0.888506 0.201804 0.562074 C\n0.111494 0.701804 0.937926 C\n0.111494 0.798196 0.437926 C\n0.888506 0.298196 0.062074 C\n0.124796 0.111073 0.508128 C\n0.875204 0.611073 0.991872 C\n0.875204 0.888927 0.491872 C\n0.124796 0.388927 0.008128 C\n0.883657 0.121964 0.408547 C\n0.116343 0.621964 0.091453 C\n0.116343 0.878036 0.591453 C\n0.883657 0.378036 0.908547 C\n0.122926 0.225953 0.382067 C\n0.877074 0.725953 0.117933 C\n0.877074 0.774047 0.617933 C\n0.122926 0.274047 0.882067 C\n0.030861 0.379714 0.301379 C\n0.969139 0.879714 0.198621 C\n0.969139 0.620286 0.698621 C\n0.030861 0.120286 0.801379 C\n0.822454 0.276164 0.298509 C\n0.177546 0.776164 0.201491 C\n0.177546 0.723836 0.701491 C\n0.822454 0.223836 0.798509 C\n0.688508 0.340094 0.557924 C\n0.311492 0.840094 0.942076 C\n0.311492 0.659906 0.442076 C\n0.688508 0.159906 0.057924 C\n0.652773 0.250203 0.431203 C\n0.347227 0.750203 0.068797 C\n0.347227 0.749797 0.568797 C\n0.652773 0.249797 0.931203 C\n0.320114 0.361415 0.416412 C\n0.679886 0.861415 0.083588 C\n0.679886 0.638585 0.583588 C\n0.320114 0.138585 0.916412 C\n0.350621 0.244200 0.519386 C\n0.649379 0.744200 0.980614 C\n0.649379 0.755800 0.480614 C\n0.350621 0.255800 0.019386 C\n0.297659 0.474404 0.798861 C\n0.702341 0.974404 0.701139 C\n0.702341 0.525596 0.201139 C\n0.297659 0.025596 0.298861 C\n0.437572 0.486173 0.855743 C\n0.562428 0.986173 0.644257 C\n0.562428 0.513827 0.144257 C\n0.437572 0.013827 0.355743 C\n0.433224 0.431566 0.794294 C\n0.566776 0.931566 0.705706 C\n0.566776 0.568434 0.205706 C\n0.433224 0.068434 0.294294 C\n0.472829 0.559168 0.836446 C\n0.527171 0.059168 0.663554 C\n0.527171 0.440832 0.163554 C\n0.472829 0.940832 0.336446 C\n0.405950 0.520446 0.769068 N\n0.594050 0.020446 0.730932 N\n0.594050 0.479554 0.230932 N\n0.405950 0.979554 0.269068 N\n0.828766 0.488861 0.602781 O\n0.171233 0.988861 0.897219 O\n0.171233 0.511139 0.397219 O\n0.828766 0.011139 0.102781 O\n0.267724 0.412556 0.601714 O\n0.732276 0.912556 0.898286 O\n0.732276 0.587444 0.398286 O\n0.267724 0.087444 0.101714 O\n0.735024 0.429499 0.386817 O\n0.264976 0.929499 0.113183 O\n0.264976 0.570501 0.613183 O\n0.735024 0.070501 0.886817 O\n0.944195 0.374445 0.721056 O\n0.055805 0.874445 0.778944 O\n0.055805 0.625555 0.278944 O\n0.944195 0.125555 0.221056 O\n0.264540 0.206878 0.694501 O\n0.735460 0.706878 0.805499 O\n0.735460 0.793122 0.305499 O\n0.264540 0.293122 0.194501 O\n0.836889 0.159896 0.600606 O\n0.163111 0.659896 0.899394 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O\n0.395893 0.107408 0.883773 O\n0.438328 0.206361 0.547826 O\n0.561672 0.706361 0.952174 O\n0.561672 0.793639 0.452174 O\n0.438328 0.293639 0.047826 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Rh",
"density": 2.336480692362802,
"density_atomic": 0.05246247754334949,
"volume": 3126.043749353766,
"volume_molar": 11.478948463735694,
"formula_full": "Rh24 C76 N4 O60",
"formula_reduced": "Rh6C19NO15",
"formula_anonymous": "AB6C15D19",
"energy": -1279.59292709,
"energy_per_atom": -7.8023958968902445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1236.92892709,
"band_gap": 0.0801999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6697785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.017000Z",
"spacegroup": 14
},
{
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{
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{
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0.222204 Si\n0.013954 0.716490 0.777796 Si\n0.612448 0.122685 0.266286 Si\n0.387552 0.877315 0.733714 Si\n0.597866 0.648211 0.455128 H\n0.402134 0.351789 0.544872 H\n0.586022 0.585582 0.360298 H\n0.413978 0.414418 0.639702 H\n0.723642 0.674621 0.423176 H\n0.276358 0.325379 0.576824 H\n0.664957 0.865143 0.508157 H\n0.335043 0.134857 0.491843 H\n0.793806 0.927136 0.475829 H\n0.206195 0.072864 0.524171 H\n0.686076 0.962048 0.448224 H\n0.313924 0.037952 0.551776 H\n0.436205 0.715134 0.394010 H\n0.563795 0.284866 0.605990 H\n0.457497 0.799246 0.324594 H\n0.542503 0.200754 0.675406 H\n0.425883 0.663233 0.296327 H\n0.574117 0.336767 0.703673 H\n0.436849 0.683969 0.047898 H\n0.563151 0.316031 0.952102 H\n0.428982 0.737669 0.139749 H\n0.571018 0.262331 0.860251 H\n0.528529 0.824471 0.090931 H\n0.471471 0.175529 0.909069 H\n0.463214 0.512183 0.109243 H\n0.536786 0.487817 0.890757 H\n0.572984 0.535163 0.189790 H\n0.427016 0.464837 0.810210 H\n0.459191 0.558097 0.204355 H\n0.540809 0.441903 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"elements": [
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"updated_at": "2021-11-28T01:36:42.941000Z",
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},
{
"id": "mp-1199661",
"created_at": "2022-09-04T14:46:25.181086Z",
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{
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