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{
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"structure_string": "Rh8 C16 I8 O16\n1.0\n9.720477 0.000000 0.000000\n0.000000 9.538655 0.000000\n0.000000 8.305360 11.410310\nRh C I O\n8 16 8 16\ndirect\n0.789960 0.789493 0.312687 Rh\n0.441476 0.772440 0.369358 Rh\n0.710040 0.789493 0.812687 Rh\n0.210040 0.210507 0.687313 Rh\n0.941476 0.227560 0.130642 Rh\n0.289960 0.210507 0.187313 Rh\n0.058524 0.772440 0.869358 Rh\n0.558524 0.227560 0.630642 Rh\n0.643807 0.274690 0.497156 C\n0.690440 0.354980 0.645294 C\n0.356193 0.725310 0.502844 C\n0.143807 0.725310 0.002844 C\n0.930993 0.728028 0.419251 C\n0.569007 0.728028 0.919251 C\n0.376423 0.325140 0.240887 C\n0.309560 0.645020 0.354706 C\n0.190440 0.645020 0.854706 C\n0.069007 0.271972 0.580749 C\n0.623577 0.674860 0.759113 C\n0.856193 0.274690 0.997156 C\n0.430993 0.271972 0.080749 C\n0.123577 0.325140 0.740887 C\n0.809560 0.354980 0.145294 C\n0.876423 0.674860 0.259113 C\n0.072566 0.155061 0.325778 I\n0.427434 0.155061 0.825778 I\n0.572566 0.844939 0.174222 I\n0.645974 0.941456 0.394677 I\n0.927434 0.844939 0.674222 I\n0.145974 0.058544 0.105323 I\n0.854026 0.941456 0.894677 I\n0.354026 0.058544 0.605323 I\n0.520367 0.318930 0.013963 O\n0.479633 0.681070 0.986037 O\n0.725698 0.435532 0.151751 O\n0.979633 0.318930 0.513963 O\n0.799244 0.303732 0.915073 O\n0.200756 0.696268 0.084927 O\n0.225698 0.564468 0.348249 O\n0.774302 0.435532 0.651751 O\n0.299244 0.696268 0.584927 O\n0.568738 0.601509 0.727226 O\n0.274302 0.564468 0.848249 O\n0.700756 0.303732 0.415073 O\n0.020367 0.681070 0.486037 O\n0.068738 0.398491 0.772774 O\n0.931262 0.601509 0.227226 O\n0.431262 0.398491 0.272774 O\n",
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},
{
"id": "mp-1199826",
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"structure_string": "Rh4 C12 N24 Cl12\n1.0\n11.982102 0.000000 0.000000\n0.000000 10.025718 0.000000\n0.000000 2.733082 17.243998\nRh C N Cl\n4 12 24 12\ndirect\n0.749608 0.782153 0.944235 Rh\n0.249608 0.217847 0.555765 Rh\n0.250392 0.217847 0.055765 Rh\n0.750392 0.782153 0.444235 Rh\n0.021788 0.845221 0.862955 C\n0.521788 0.154779 0.637045 C\n0.978212 0.154779 0.137045 C\n0.478212 0.845221 0.362955 C\n0.120234 0.879653 0.832808 C\n0.620234 0.120347 0.667192 C\n0.879766 0.120347 0.167192 C\n0.379766 0.879653 0.332808 C\n0.229387 0.886426 0.823390 C\n0.729387 0.113574 0.676610 C\n0.770613 0.113574 0.176610 C\n0.270613 0.886426 0.323390 C\n0.933212 0.813585 0.890986 N\n0.433212 0.186415 0.609014 N\n0.066788 0.186415 0.109014 N\n0.566788 0.813585 0.390986 N\n0.328514 0.892057 0.815511 N\n0.828514 0.107943 0.684489 N\n0.671486 0.107943 0.184489 N\n0.171486 0.892057 0.315511 N\n0.843002 0.716048 0.110019 N\n0.343002 0.283952 0.389981 N\n0.156998 0.283952 0.889981 N\n0.656998 0.716048 0.610019 N\n0.083988 0.547975 0.343804 N\n0.583988 0.452025 0.156196 N\n0.916012 0.452025 0.656196 N\n0.416012 0.547975 0.843804 N\n0.633499 0.767386 0.995091 N\n0.133499 0.232614 0.504909 N\n0.366501 0.232614 0.004909 N\n0.866501 0.767386 0.495091 N\n0.783936 0.696231 0.159693 N\n0.283936 0.303769 0.340307 N\n0.216064 0.303769 0.840307 N\n0.716064 0.696231 0.659693 N\n0.798920 0.561259 0.939967 Cl\n0.298920 0.438741 0.560033 Cl\n0.201080 0.438741 0.060033 Cl\n0.701080 0.561259 0.439967 Cl\n0.699936 0.827657 0.816118 Cl\n0.199936 0.172343 0.683882 Cl\n0.300064 0.172343 0.183882 Cl\n0.800064 0.827657 0.316118 Cl\n0.800431 0.000161 0.961722 Cl\n0.300431 0.999839 0.538278 Cl\n0.199569 0.999839 0.038278 Cl\n0.699569 0.000161 0.461722 Cl\n",
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},
{
"id": "mp-1179740",
"created_at": "2022-09-04T14:42:21.005689Z",
"structure_string": "Rh2 C16 N8 Cl14\n1.0\n8.242475 0.000000 0.000000\n0.000000 8.966622 0.000000\n0.000000 0.000000 13.711439\nRh C N Cl\n2 16 8 14\ndirect\n0.123123 0.500000 0.500000 Rh\n0.876877 0.000000 0.000000 Rh\n0.569554 0.209359 0.453269 C\n0.569554 0.790641 0.546731 C\n0.430446 0.290641 0.953269 C\n0.430446 0.709359 0.046731 C\n0.353218 0.254590 0.329808 C\n0.353218 0.745410 0.670192 C\n0.646782 0.245410 0.829808 C\n0.646782 0.754590 0.170192 C\n0.841643 0.447697 0.163389 C\n0.841643 0.552303 0.836611 C\n0.158357 0.052303 0.663389 C\n0.158357 0.947697 0.336611 C\n0.094539 0.296210 0.143253 C\n0.094539 0.703790 0.856747 C\n0.905461 0.203790 0.643253 C\n0.905461 0.796210 0.356747 C\n0.448503 0.223503 0.399129 N\n0.448503 0.776497 0.600871 N\n0.551497 0.276497 0.899129 N\n0.551497 0.723503 0.100871 N\n0.952555 0.364503 0.143939 N\n0.952555 0.635497 0.856061 N\n0.047445 0.135497 0.643939 N\n0.047445 0.864503 0.356061 N\n0.905521 0.380113 0.593421 Cl\n0.905521 0.619887 0.406579 Cl\n0.094479 0.119887 0.093421 Cl\n0.094479 0.880113 0.906579 Cl\n0.124734 0.291396 0.394872 Cl\n0.124734 0.708604 0.605128 Cl\n0.875266 0.208604 0.894872 Cl\n0.875266 0.791396 0.105128 Cl\n0.316599 0.397746 0.601654 Cl\n0.316599 0.602254 0.398346 Cl\n0.683401 0.102254 0.101654 Cl\n0.683401 0.897746 0.898346 Cl\n0.610498 0.000000 0.500000 Cl\n0.389502 0.500000 0.000000 Cl\n",
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},
{
"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 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{
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"structure_string": "Rh1 N7 Cl1 O6\n1.0\n-3.718546 3.718546 5.305204\n3.718546 -3.718546 5.305204\n3.718546 3.718546 -5.305204\nRh N Cl O\n1 7 1 6\ndirect\n0.817759 0.817759 0.000000 Rh\n0.657887 0.657887 0.000000 N\n0.705644 0.064407 0.018887 N\n0.045521 0.686757 0.981113 N\n0.686757 0.705644 0.641236 N\n0.064407 0.045521 0.358764 N\n0.619503 0.119503 0.500000 N\n0.119503 0.619503 0.500000 N\n0.060337 0.060337 0.000000 Cl\n0.738104 0.238104 0.500000 O\n0.238104 0.738104 0.500000 O\n0.495117 0.931029 0.303258 O\n0.627770 0.191859 0.696742 O\n0.191859 0.495117 0.564088 O\n0.931029 0.627770 0.435912 O\n",
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{
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"id": "mp-707955",
"created_at": "2022-09-04T14:39:37.209467Z",
"structure_string": "Ru16 C48 N8 O52\n1.0\n9.862327 0.000000 0.000000\n-4.289589 13.398944 0.000000\n-2.094092 -3.103875 16.249293\nRu C N O\n16 48 8 52\ndirect\n0.543806 0.836834 0.616504 Ru\n0.456194 0.163166 0.383496 Ru\n0.788478 0.856389 0.739081 Ru\n0.211522 0.143611 0.260919 Ru\n0.530512 0.957204 0.767825 Ru\n0.469488 0.042796 0.232175 Ru\n0.574984 0.792378 0.840151 Ru\n0.425016 0.207622 0.159849 Ru\n0.822405 0.626932 0.119591 Ru\n0.177595 0.373068 0.880409 Ru\n0.049623 0.616863 0.241132 Ru\n0.950377 0.383137 0.758868 Ru\n0.802778 0.724544 0.278732 Ru\n0.197222 0.275456 0.721268 Ru\n0.818118 0.540946 0.329199 Ru\n0.181882 0.459054 0.670801 Ru\n0.565377 0.728223 0.543182 C\n0.434623 0.271777 0.456818 C\n0.623538 0.936074 0.550691 C\n0.376462 0.063926 0.449309 C\n0.347818 0.812694 0.567364 C\n0.652182 0.187306 0.432636 C\n0.797911 0.721279 0.700719 C\n0.202089 0.278721 0.299281 C\n0.911573 0.917316 0.666515 C\n0.088427 0.082684 0.333485 C\n0.935068 0.879473 0.833836 C\n0.064932 0.120527 0.166164 C\n0.320611 0.904774 0.755420 C\n0.679389 0.095226 0.244580 C\n0.523091 0.060768 0.705381 C\n0.476909 0.939232 0.294619 C\n0.551301 0.031940 0.876510 C\n0.448699 0.968060 0.123490 C\n0.607886 0.667828 0.849805 C\n0.392114 0.332172 0.150195 C\n0.677799 0.859373 0.949833 C\n0.322201 0.140627 0.050167 C\n0.391736 0.752696 0.874637 C\n0.608264 0.247304 0.125363 C\n0.928045 0.731738 0.064683 C\n0.071955 0.268262 0.935317 C\n0.827833 0.520265 0.037540 C\n0.172167 0.479735 0.962460 C\n0.637935 0.626921 0.070360 C\n0.362065 0.373079 0.929640 C\n0.179131 0.614841 0.336461 C\n0.820869 0.385159 0.663539 C\n0.189076 0.688783 0.181144 C\n0.810924 0.311217 0.818856 C\n0.044771 0.483907 0.184993 C\n0.955229 0.516093 0.815007 C\n0.819890 0.788445 0.390432 C\n0.180110 0.211555 0.609568 C\n0.806884 0.838997 0.227448 C\n0.193116 0.161003 0.772552 C\n0.592058 0.672256 0.260662 C\n0.407942 0.327744 0.739338 C\n0.898754 0.582740 0.445583 C\n0.101246 0.417260 0.554417 C\n0.841161 0.411024 0.321735 C\n0.158839 0.588976 0.678265 C\n0.625571 0.494652 0.349051 C\n0.374429 0.505348 0.650949 C\n0.751364 0.990139 0.778102 N\n0.248636 0.009861 0.221898 N\n0.551125 0.806917 0.726083 N\n0.448875 0.193083 0.273917 N\n0.023016 0.749621 0.295667 N\n0.976984 0.250379 0.704333 N\n0.813178 0.577373 0.221505 N\n0.186822 0.422627 0.778495 N\n0.843022 0.072863 0.803031 O\n0.156978 0.927137 0.196969 O\n0.577248 0.660811 0.499107 O\n0.422752 0.339189 0.500893 O\n0.675667 0.998283 0.514507 O\n0.324333 0.001717 0.485493 O\n0.228272 0.795154 0.537043 O\n0.771728 0.204846 0.462957 O\n0.808750 0.642672 0.678835 O\n0.191250 0.357328 0.321165 O\n0.990733 0.957346 0.626373 O\n0.009267 0.042654 0.373627 O\n0.026072 0.896181 0.889878 O\n0.973928 0.103819 0.110122 O\n0.196094 0.875306 0.748289 O\n0.803906 0.124694 0.251711 O\n0.518955 0.126432 0.670935 O\n0.481045 0.873568 0.329065 O\n0.565929 0.080908 0.940877 O\n0.434071 0.919092 0.059123 O\n0.625668 0.590763 0.855137 O\n0.374332 0.409237 0.144863 O\n0.741886 0.904861 0.013841 O\n0.258114 0.095139 0.986159 O\n0.280397 0.725707 0.895316 O\n0.719603 0.274293 0.104684 O\n0.118187 0.826188 0.332429 O\n0.881813 0.173812 0.667571 O\n0.997665 0.792876 0.033308 O\n0.002335 0.207124 0.966692 O\n0.826767 0.453017 0.988312 O\n0.173233 0.546983 0.011688 O\n0.524940 0.626619 0.040188 O\n0.475060 0.373381 0.959812 O\n0.259815 0.616484 0.393981 O\n0.740185 0.383516 0.606019 O\n0.277309 0.734621 0.148593 O\n0.722691 0.265379 0.851407 O\n0.044575 0.406098 0.151495 O\n0.955425 0.593902 0.848505 O\n0.836587 0.831126 0.457388 O\n0.163413 0.168874 0.542612 O\n0.803599 0.908701 0.198416 O\n0.196401 0.091299 0.801584 O\n0.467231 0.639208 0.250375 O\n0.532769 0.360792 0.749625 O\n0.948190 0.611033 0.514810 O\n0.051810 0.388967 0.485190 O\n0.851889 0.330536 0.314126 O\n0.148111 0.669464 0.685874 O\n0.507733 0.463887 0.360394 O\n0.492267 0.536113 0.639606 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Ru",
"density": 2.4264423935820405,
"density_atomic": 0.05774803955592262,
"volume": 2147.259040368282,
"volume_molar": 10.428303378451869,
"formula_full": "Ru16 C48 N8 O52",
"formula_reduced": "Ru4C12N2O13",
"formula_anonymous": "A2B4C12D13",
"energy": -1024.45555364,
"energy_per_atom": -8.261738335806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -985.84355364,
"band_gap": 1.57,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0268843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.107000Z",
"spacegroup": 2
}
]
}