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{
"id": "mp-1198926",
"created_at": "2022-09-04T14:39:58.391942Z",
"structure_string": "Re8 H96 C24 S24 N48 Cl48\n1.0\n11.362463 0.000000 0.000000\n-0.000000 16.101656 0.000000\n0.000000 0.000000 20.513876\nRe H C S N Cl\n8 96 24 24 48 48\ndirect\n0.697341 0.158412 0.386195 Re\n0.197341 0.341588 0.613805 Re\n0.302659 0.658412 0.113805 Re\n0.802659 0.841588 0.886195 Re\n0.302659 0.841588 0.613805 Re\n0.802659 0.658412 0.386195 Re\n0.697341 0.341588 0.886195 Re\n0.197341 0.158412 0.113805 Re\n0.560739 0.389321 0.296352 H\n0.060739 0.110679 0.703648 H\n0.439261 0.889321 0.203648 H\n0.939261 0.610679 0.796352 H\n0.439261 0.610679 0.703648 H\n0.939261 0.889321 0.296352 H\n0.560739 0.110679 0.796352 H\n0.060739 0.389321 0.203648 H\n0.663865 0.322422 0.259010 H\n0.163865 0.177578 0.740990 H\n0.336135 0.822422 0.240990 H\n0.836135 0.677578 0.759010 H\n0.336135 0.677578 0.740990 H\n0.836135 0.822422 0.259010 H\n0.663865 0.177578 0.759010 H\n0.163865 0.322422 0.240990 H\n0.440892 0.472467 0.236615 H\n0.940892 0.027533 0.763385 H\n0.559108 0.972467 0.263385 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H\n0.827204 0.980950 0.470728 H\n0.672796 0.019050 0.970728 H\n0.172796 0.480950 0.029272 H\n0.545784 0.431784 0.442819 H\n0.045784 0.068216 0.557181 H\n0.454216 0.931784 0.057181 H\n0.954216 0.568216 0.942819 H\n0.454216 0.568216 0.557181 H\n0.954216 0.931784 0.442819 H\n0.545784 0.068216 0.942819 H\n0.045784 0.431784 0.057181 H\n0.561084 0.393300 0.198130 C\n0.061084 0.106700 0.801870 C\n0.438916 0.893300 0.301870 C\n0.938916 0.606700 0.698130 C\n0.438916 0.606700 0.801870 C\n0.938916 0.893300 0.198130 C\n0.561084 0.106700 0.698130 C\n0.061084 0.393300 0.301870 C\n0.692616 0.181240 0.145257 C\n0.192616 0.318760 0.854743 C\n0.307384 0.681240 0.354743 C\n0.807384 0.818760 0.645257 C\n0.307384 0.818760 0.854743 C\n0.807384 0.681240 0.145257 C\n0.692616 0.318760 0.645257 C\n0.192616 0.181240 0.354743 C\n0.681125 0.353141 0.464474 C\n0.181125 0.146859 0.535526 C\n0.318875 0.853141 0.035526 C\n0.818875 0.646859 0.964474 C\n0.318875 0.646859 0.535526 C\n0.818875 0.853141 0.464474 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N\n0.099608 0.366336 0.245225 N\n0.478024 0.450538 0.194112 N\n0.978024 0.049462 0.805888 N\n0.521976 0.950538 0.305888 N\n0.021976 0.549462 0.694112 N\n0.521976 0.549462 0.805888 N\n0.021976 0.950538 0.194112 N\n0.478024 0.049462 0.694112 N\n0.978024 0.450538 0.305888 N\n0.582235 0.165142 0.130747 N\n0.082235 0.334858 0.869253 N\n0.417765 0.665142 0.369253 N\n0.917765 0.834858 0.630747 N\n0.417765 0.834858 0.869253 N\n0.917765 0.665142 0.130747 N\n0.582235 0.334858 0.630747 N\n0.082235 0.165142 0.369253 N\n0.768825 0.121913 0.159717 N\n0.268825 0.378087 0.840283 N\n0.231175 0.621913 0.340283 N\n0.731175 0.878087 0.659717 N\n0.231175 0.878087 0.840283 N\n0.731175 0.621913 0.159717 N\n0.768825 0.378087 0.659717 N\n0.268825 0.121913 0.340283 N\n0.792723 0.346966 0.483463 N\n0.292723 0.153034 0.516537 N\n0.207277 0.846966 0.016537 N\n0.707277 0.653034 0.983463 N\n0.207277 0.653034 0.516537 N\n0.707277 0.846966 0.483463 N\n0.792723 0.153034 0.983463 N\n0.292723 0.346966 0.016537 N\n0.628364 0.426886 0.462186 N\n0.128364 0.073114 0.537814 N\n0.371636 0.926886 0.037814 N\n0.871636 0.573114 0.962186 N\n0.371636 0.573114 0.537814 N\n0.871636 0.926886 0.462186 N\n0.628364 0.073114 0.962186 N\n0.128364 0.426886 0.037814 N\n0.549466 0.168641 0.304069 Cl\n0.049466 0.331359 0.695931 Cl\n0.450534 0.668641 0.195931 Cl\n0.950534 0.831359 0.804069 Cl\n0.450534 0.831359 0.695931 Cl\n0.950534 0.668641 0.304069 Cl\n0.549466 0.331359 0.804069 Cl\n0.049466 0.168641 0.195931 Cl\n0.814860 0.256908 0.330966 Cl\n0.314860 0.243092 0.669034 Cl\n0.185140 0.756908 0.169034 Cl\n0.685140 0.743092 0.830966 Cl\n0.185140 0.743092 0.669034 Cl\n0.685140 0.756908 0.330966 Cl\n0.814860 0.243092 0.830966 Cl\n0.314860 0.256908 0.169034 Cl\n0.840622 0.144153 0.469894 Cl\n0.340622 0.355847 0.530106 Cl\n0.159378 0.644153 0.030106 Cl\n0.659378 0.855847 0.969894 Cl\n0.159378 0.855847 0.530106 Cl\n0.659378 0.644153 0.469894 Cl\n0.840622 0.355847 0.969894 Cl\n0.340622 0.144153 0.030106 Cl\n0.786598 0.049795 0.326789 Cl\n0.286598 0.450205 0.673211 Cl\n0.213402 0.549795 0.173211 Cl\n0.713402 0.950205 0.826789 Cl\n0.213402 0.950205 0.673211 Cl\n0.713402 0.549795 0.326789 Cl\n0.786598 0.450205 0.826789 Cl\n0.286598 0.049795 0.173211 Cl\n0.574643 0.060641 0.442776 Cl\n0.074643 0.439359 0.557224 Cl\n0.425357 0.560641 0.057224 Cl\n0.925357 0.939359 0.942776 Cl\n0.425357 0.939359 0.557224 Cl\n0.925357 0.560641 0.442776 Cl\n0.574643 0.439359 0.942776 Cl\n0.074643 0.060641 0.057224 Cl\n0.904076 0.463698 0.149841 Cl\n0.404076 0.036302 0.850159 Cl\n0.095924 0.963698 0.350159 Cl\n0.595924 0.536302 0.649841 Cl\n0.095924 0.536302 0.850159 Cl\n0.595924 0.963698 0.149841 Cl\n0.904076 0.036302 0.649841 Cl\n0.404076 0.463698 0.350159 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Re-S",
"density": 2.2203171893955416,
"density_atomic": 0.06607861456164282,
"volume": 3753.105322277119,
"volume_molar": 9.113600216878217,
"formula_full": "Re8 H96 C24 S24 N48 Cl48",
"formula_reduced": "ReH12C3S3(NCl)6",
"formula_anonymous": "AB3C3D6E6F12",
"energy": -1383.39971652,
"energy_per_atom": -5.578224663387097,
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"energy_uncorrected": -1324.52771652,
"band_gap": 1.0428,
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"updated_at": "2021-11-28T01:35:05.828000Z",
"spacegroup": 61
},
{
"id": "mp-1204558",
"created_at": "2022-09-04T14:43:20.443489Z",
"structure_string": "Bi4 Ru20 C72 O72\n1.0\n11.664139 -0.002798 0.068432\n2.811609 15.885379 4.796122\n0.013332 0.011850 18.005778\nBi Ru C O\n4 20 72 72\ndirect\n0.612931 0.787266 0.243197 Bi\n0.387069 0.212734 0.756803 Bi\n0.997111 0.765600 0.752517 Bi\n0.002889 0.234400 0.247483 Bi\n0.756871 0.886612 0.143626 Ru\n0.243129 0.113388 0.856374 Ru\n0.832829 0.699292 0.219279 Ru\n0.167171 0.300708 0.780721 Ru\n0.501420 0.819444 0.371147 Ru\n0.498580 0.180556 0.628853 Ru\n0.375616 0.797906 0.228344 Ru\n0.624384 0.202094 0.771656 Ru\n0.396164 0.668623 0.378667 Ru\n0.603836 0.331377 0.621333 Ru\n0.807702 0.873305 0.656844 Ru\n0.192298 0.126695 0.343156 Ru\n0.819882 0.683421 0.717910 Ru\n0.180118 0.316579 0.282090 Ru\n0.092537 0.787981 0.884137 Ru\n0.907463 0.212019 0.115863 Ru\n0.228619 0.781436 0.736339 Ru\n0.771381 0.218564 0.263661 Ru\n0.280329 0.645904 0.884817 Ru\n0.719671 0.354096 0.115183 Ru\n0.652563 0.991403 0.122641 C\n0.347437 0.008597 0.877359 C\n0.896351 0.904314 0.086679 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O\n0.722465 0.336940 0.363557 O\n0.453463 0.738717 0.942531 O\n0.546537 0.261283 0.057469 O\n0.106178 0.545730 0.841435 O\n0.893822 0.454270 0.158565 O\n0.271846 0.529938 0.050553 O\n0.728154 0.470062 0.949447 O\n0.481676 0.545066 0.820179 O\n0.518324 0.454934 0.179821 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Bi",
"Ru",
"C",
"O"
],
"chemical_system": "Bi-C-O-Ru",
"density": 2.426309989264328,
"density_atomic": 0.05036358044567134,
"volume": 3335.74377582679,
"volume_molar": 11.957332474596914,
"formula_full": "Bi4 Ru20 C72 O72",
"formula_reduced": "BiRu5(CO)18",
"formula_anonymous": "AB5C18D18",
"energy": -1373.4697982700002,
"energy_per_atom": -8.175415465892858,
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"energy_uncorrected": -1324.00579827,
"band_gap": 0.4697,
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"is_magnetic": true,
"total_magnetization": 4.0,
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"updated_at": "2021-11-28T01:36:12.650000Z",
"spacegroup": 2
},
{
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{
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{
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}