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{
"id": "mp-1218433",
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"structure_string": "Sr3 Pr1 Mn4 O12\n1.0\n-3.884383 3.884383 3.884383\n3.884383 -3.884383 3.884383\n3.884383 3.884383 -3.884383\nSr Pr Mn O\n3 1 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.490361 0.245181 0.245181 O\n0.000000 0.754819 0.245181 O\n0.000000 0.245181 0.754819 O\n0.509639 0.754819 0.754819 O\n0.754819 0.509639 0.754819 O\n0.245181 0.000000 0.754819 O\n0.245181 0.490361 0.245181 O\n0.754819 0.000000 0.245181 O\n0.754819 0.754819 0.509639 O\n0.245181 0.245181 0.490361 O\n0.245181 0.754819 0.000000 O\n0.754819 0.245181 0.000000 O\n",
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{
"id": "mp-1208579",
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"structure_string": "Ta2 N2 Cl12\n1.0\n3.230659 6.179467 0.000000\n-3.230659 6.179467 0.000000\n0.000000 2.624645 12.195075\nTa N Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.880790 0.119210 0.750000 N\n0.119210 0.880790 0.250000 N\n0.464151 0.700230 0.602810 Cl\n0.535849 0.299770 0.397190 Cl\n0.299770 0.535849 0.897190 Cl\n0.700230 0.464151 0.102810 Cl\n0.370743 0.200123 0.658130 Cl\n0.629257 0.799877 0.341870 Cl\n0.799877 0.629257 0.841870 Cl\n0.200123 0.370743 0.158130 Cl\n0.795540 0.892231 0.040473 Cl\n0.204460 0.107769 0.959527 Cl\n0.107769 0.204460 0.459527 Cl\n0.892231 0.795540 0.540473 Cl\n",
"nsites": 16,
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"elements": [
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"spacegroup": 15
},
{
"id": "mp-1189686",
"created_at": "2022-09-04T14:46:57.486878Z",
"structure_string": "Nd12 Ir4\n1.0\n6.555511 0.000000 0.000000\n0.000000 7.400972 0.000000\n0.000000 0.000000 9.868483\nNd Ir\n12 4\ndirect\n0.328643 0.675305 0.065203 Nd\n0.171357 0.175305 0.434797 Nd\n0.671357 0.324695 0.565203 Nd\n0.828643 0.824695 0.934797 Nd\n0.671357 0.324695 0.934797 Nd\n0.828643 0.824695 0.565203 Nd\n0.328643 0.675305 0.434797 Nd\n0.171357 0.175305 0.065203 Nd\n0.862405 0.533631 0.250000 Nd\n0.637595 0.033631 0.250000 Nd\n0.137595 0.466369 0.750000 Nd\n0.362405 0.966369 0.750000 Nd\n0.060525 0.883241 0.250000 Ir\n0.439475 0.383241 0.250000 Ir\n0.939475 0.116759 0.750000 Ir\n0.560525 0.616759 0.750000 Ir\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ir-Nd",
"density": 8.669694370921434,
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"volume": 478.79070310890796,
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"formula_full": "Nd12 Ir4",
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"energy": -99.79540655,
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"spacegroup": 62
},
{
"id": "mp-1222405",
"created_at": "2022-09-04T14:46:57.490072Z",
"structure_string": "Li1 Cd3\n1.0\n1.592156 -2.757695 0.000000\n1.592156 2.757695 0.000000\n0.000000 0.000000 9.650587\nLi Cd\n1 3\ndirect\n0.333333 0.666667 0.000000 Li\n0.333333 0.666667 0.500000 Cd\n0.000000 0.000000 0.234774 Cd\n0.000000 0.000000 0.765226 Cd\n",
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{
"id": "mp-863420",
"created_at": "2022-09-04T14:46:57.497154Z",
"structure_string": "Rb16 H16 C12 O40\n1.0\n6.290333 0.000000 0.000000\n0.000000 12.468312 0.000000\n0.000000 0.000000 15.860520\nRb H C O\n16 16 12 40\ndirect\n0.189021 0.125116 0.623439 Rb\n0.189021 0.125116 0.876561 Rb\n0.179430 0.146934 0.127798 Rb\n0.179430 0.146934 0.372202 Rb\n0.679430 0.353066 0.627798 Rb\n0.679430 0.353066 0.872202 Rb\n0.689021 0.374884 0.376561 Rb\n0.689021 0.374884 0.123439 Rb\n0.310979 0.625116 0.876561 Rb\n0.310979 0.625116 0.623439 Rb\n0.320570 0.646934 0.127798 Rb\n0.320570 0.646934 0.372202 Rb\n0.820570 0.853066 0.872202 Rb\n0.820570 0.853066 0.627798 Rb\n0.810979 0.874884 0.123439 Rb\n0.810979 0.874884 0.376561 Rb\n0.705606 0.090859 0.592705 H\n0.705606 0.090859 0.907295 H\n0.628629 0.154558 0.199473 H\n0.628629 0.154558 0.300527 H\n0.128629 0.345442 0.699473 H\n0.128629 0.345442 0.800527 H\n0.205606 0.409141 0.092705 H\n0.205606 0.409141 0.407295 H\n0.794394 0.590859 0.907295 H\n0.794394 0.590859 0.592705 H\n0.871371 0.654558 0.199473 H\n0.871371 0.654558 0.300527 H\n0.371371 0.845442 0.699473 H\n0.371371 0.845442 0.800527 H\n0.294394 0.909141 0.092705 H\n0.294394 0.909141 0.407295 H\n0.719704 0.094420 0.750000 C\n0.660637 0.126728 0.028655 C\n0.660637 0.126728 0.471345 C\n0.160637 0.373272 0.528655 C\n0.160637 0.373272 0.971345 C\n0.219704 0.405580 0.250000 C\n0.780296 0.594420 0.750000 C\n0.839363 0.626728 0.028655 C\n0.839363 0.626728 0.471345 C\n0.339363 0.873272 0.528655 C\n0.339363 0.873272 0.971345 C\n0.280296 0.905580 0.250000 C\n0.880106 0.029652 0.750000 O\n0.757531 0.067009 0.532635 O\n0.757531 0.067009 0.967365 O\n0.721211 0.105295 0.103973 O\n0.721211 0.105295 0.396027 O\n0.635858 0.128711 0.679300 O\n0.635858 0.128711 0.820700 O\n0.568893 0.191347 0.250000 O\n0.523001 0.196060 0.008002 O\n0.523001 0.196060 0.491998 O\n0.023001 0.303940 0.508002 O\n0.023001 0.303940 0.991998 O\n0.068893 0.308653 0.750000 O\n0.135858 0.371289 0.179300 O\n0.135858 0.371289 0.320700 O\n0.221211 0.394705 0.603973 O\n0.221211 0.394705 0.896027 O\n0.257531 0.432991 0.032635 O\n0.257531 0.432991 0.467365 O\n0.380106 0.470348 0.250000 O\n0.619894 0.529652 0.750000 O\n0.742469 0.567009 0.967365 O\n0.742469 0.567009 0.532635 O\n0.778789 0.605295 0.103973 O\n0.778789 0.605295 0.396027 O\n0.864142 0.628711 0.820700 O\n0.864142 0.628711 0.679300 O\n0.931107 0.691347 0.250000 O\n0.976999 0.696060 0.008002 O\n0.976999 0.696060 0.491998 O\n0.476999 0.803940 0.508002 O\n0.476999 0.803940 0.991998 O\n0.431107 0.808653 0.750000 O\n0.364142 0.871289 0.179300 O\n0.364142 0.871289 0.320700 O\n0.278789 0.894705 0.896027 O\n0.278789 0.894705 0.603973 O\n0.242469 0.932991 0.032635 O\n0.242469 0.932991 0.467365 O\n0.119894 0.970348 0.250000 O\n",
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"elements": [
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"volume": 1243.937957540333,
"volume_molar": 8.91805890120808,
"formula_full": "Rb16 H16 C12 O40",
"formula_reduced": "Rb4H4C3O10",
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"energy": -534.61039097,
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{
"id": "mp-780462",
"created_at": "2022-09-04T14:46:57.501736Z",
"structure_string": "Na12 Mn4 P2 C8 O32\n1.0\n0.000000 7.104990 7.104990\n7.104990 0.000000 7.104990\n7.104990 7.104990 0.000000\nNa Mn P C O\n12 4 2 8 32\ndirect\n0.292131 0.707869 0.292131 Na\n0.707869 0.292131 0.292131 Na\n0.707869 0.707869 0.292131 Na\n0.542131 0.957869 0.542131 Na\n0.292131 0.707869 0.707869 Na\n0.292131 0.292131 0.707869 Na\n0.957869 0.542131 0.542131 Na\n0.957869 0.957869 0.542131 Na\n0.707869 0.292131 0.707869 Na\n0.542131 0.957869 0.957869 Na\n0.542131 0.542131 0.957869 Na\n0.957869 0.542131 0.957869 Na\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 P\n0.906928 0.906928 0.279216 C\n0.343072 0.343072 0.343072 C\n0.343072 0.970784 0.343072 C\n0.970784 0.343072 0.343072 C\n0.279216 0.906928 0.906928 C\n0.906928 0.279216 0.906928 C\n0.906928 0.906928 0.906928 C\n0.343072 0.343072 0.970784 C\n0.023892 0.927421 0.280694 O\n0.927421 0.767994 0.280694 O\n0.767994 0.023892 0.280694 O\n0.482006 0.322579 0.226108 O\n0.939711 0.686763 0.686763 O\n0.482006 0.969306 0.322579 O\n0.322579 0.969306 0.226108 O\n0.686763 0.939711 0.686763 O\n0.686763 0.686763 0.686763 O\n0.226108 0.482006 0.322579 O\n0.322579 0.226108 0.482006 O\n0.686763 0.686763 0.939711 O\n0.969306 0.482006 0.226108 O\n0.226108 0.969306 0.482006 O\n0.969306 0.226108 0.322579 O\n0.280694 0.927421 0.767994 O\n0.969306 0.322579 0.482006 O\n0.280694 0.023892 0.927421 O\n0.023892 0.280694 0.767994 O\n0.280694 0.767994 0.023892 O\n0.563237 0.563237 0.310289 O\n0.927421 0.023892 0.767994 O\n0.023892 0.767994 0.927421 O\n0.563237 0.563237 0.563237 O\n0.563237 0.310289 0.563237 O\n0.927421 0.280694 0.023892 O\n0.767994 0.280694 0.927421 O\n0.310289 0.563237 0.563237 O\n0.767994 0.927421 0.023892 O\n0.482006 0.226108 0.969306 O\n0.322579 0.482006 0.969306 O\n0.226108 0.322579 0.969306 O\n",
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{
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"structure_string": "Ho6 Ge10\n1.0\n0.000000 6.886926 8.647711\n2.879939 0.000000 8.647711\n2.879939 6.886926 0.000000\nHo Ge\n6 10\ndirect\n0.999031 0.000969 0.999031 Ho\n0.249031 0.250969 0.249031 Ho\n0.585478 0.577417 0.897144 Ho\n0.897144 0.939961 0.585478 Ho\n0.310039 0.352856 0.672583 Ho\n0.672583 0.664522 0.310039 Ho\n0.546511 0.453489 0.546511 Ge\n0.796511 0.703489 0.796511 Ge\n0.218917 0.912461 0.470453 Ge\n0.470453 0.398169 0.218917 Ge\n0.851831 0.779547 0.337539 Ge\n0.337539 0.031083 0.851831 Ge\n0.994097 0.179375 0.328573 Ge\n0.328573 0.497955 0.994097 Ge\n0.752045 0.921427 0.070625 Ge\n0.070625 0.255903 0.752045 Ge\n",
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{
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"structure_string": "H4 Ru4 Rh4 C24 O24\n1.0\n10.155377 0.000000 0.000000\n-1.464963 10.152101 0.000000\n-0.078219 -0.897205 10.405316\nH Ru Rh C O\n4 4 4 24 24\ndirect\n0.859388 0.894264 0.188799 H\n0.140612 0.105736 0.811201 H\n0.757961 0.903384 0.406219 H\n0.242039 0.096616 0.593781 H\n0.698410 0.914433 0.246630 Ru\n0.301590 0.085567 0.753370 Ru\n0.784650 0.735123 0.435427 Ru\n0.215350 0.264877 0.564573 Ru\n0.618683 0.641072 0.220328 Rh\n0.381317 0.358928 0.779672 Rh\n0.887719 0.726917 0.186723 Rh\n0.112281 0.273083 0.813277 Rh\n0.581308 0.677255 0.430183 C\n0.418692 0.322745 0.569817 C\n0.951570 0.563563 0.186520 C\n0.048430 0.436437 0.813480 C\n0.530244 0.949424 0.311881 C\n0.469756 0.050576 0.688119 C\n0.588803 0.450974 0.213448 C\n0.411197 0.549026 0.786552 C\n0.820012 0.571567 0.488721 C\n0.179988 0.428433 0.511279 C\n0.649804 0.932710 0.072459 C\n0.350196 0.067290 0.927541 C\n0.975741 0.798712 0.388872 C\n0.024259 0.201288 0.611128 C\n0.803091 0.809926 0.608366 C\n0.196909 0.190074 0.391634 C\n0.448503 0.666447 0.162091 C\n0.551497 0.333553 0.837909 C\n0.725337 0.652560 0.053886 C\n0.274663 0.347440 0.946114 C\n0.023303 0.797283 0.075655 C\n0.976697 0.202717 0.924345 C\n0.782448 0.093826 0.281342 C\n0.217552 0.906174 0.718658 C\n0.569988 0.336567 0.203102 O\n0.430012 0.663433 0.796898 O\n0.626779 0.947242 0.966306 O\n0.373221 0.052758 0.033694 O\n0.821899 0.856251 0.713182 O\n0.178101 0.143749 0.286818 O\n0.482029 0.663949 0.487627 O\n0.517971 0.336051 0.512373 O\n0.430680 0.976022 0.352211 O\n0.569320 0.023978 0.647789 O\n0.830801 0.202615 0.302209 O\n0.169199 0.797385 0.697791 O\n0.840534 0.471567 0.523205 O\n0.159466 0.528433 0.476795 O\n0.995146 0.465070 0.181760 O\n0.004854 0.534930 0.818240 O\n0.715667 0.632501 0.941569 O\n0.284333 0.367499 0.058431 O\n0.084408 0.849890 0.415680 O\n0.915592 0.150110 0.584320 O\n0.100985 0.841582 0.004922 O\n0.899015 0.158418 0.995078 O\n0.345948 0.681758 0.120721 O\n0.654052 0.318242 0.879279 O\n",
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