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{
"id": "mp-1186318",
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{
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{
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"nsites": 43,
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"elements": [
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"O"
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"density_atomic": 0.08746295573586021,
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"formula_full": "Mg1 V12 Zn6 O24",
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"energy": -332.69032309,
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{
"id": "mp-972591",
"created_at": "2022-09-04T14:42:38.608677Z",
"structure_string": "Sm1 Mg16 Al12\n1.0\n-5.277465 5.277465 5.277465\n5.277465 -5.277465 5.277465\n5.277465 5.277465 -5.277465\nSm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.640224 0.000000 0.000000 Mg\n0.359776 0.359776 0.359776 Mg\n0.283018 0.602517 0.602517 Mg\n0.716982 0.319499 0.319499 Mg\n0.000000 0.680501 0.397483 Mg\n0.397483 0.000000 0.680501 Mg\n0.602517 0.602517 0.283018 Mg\n0.000000 0.000000 0.640224 Mg\n0.319499 0.716982 0.319499 Mg\n0.680501 0.397483 0.000000 Mg\n0.680501 0.000000 0.397483 Mg\n0.319499 0.319499 0.716982 Mg\n0.000000 0.640224 0.000000 Mg\n0.602517 0.283018 0.602517 Mg\n0.397483 0.680501 0.000000 Mg\n0.000000 0.397483 0.680501 Mg\n0.817849 0.630416 0.630416 Al\n0.182151 0.812567 0.812567 Al\n0.000000 0.369584 0.187433 Al\n0.369584 0.187433 0.000000 Al\n0.630416 0.817849 0.630416 Al\n0.187433 0.369584 0.000000 Al\n0.812567 0.182151 0.812567 Al\n0.187433 0.000000 0.369584 Al\n0.812567 0.812567 0.182151 Al\n0.630416 0.630416 0.817849 Al\n0.369584 0.000000 0.187433 Al\n0.000000 0.187433 0.369584 Al\n",
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"elements": [
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"density_atomic": 0.0493244125214889,
"volume": 587.9441541724542,
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"formula_full": "Sm1 Mg16 Al12",
"formula_reduced": "Sm(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -77.31023841,
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"spacegroup": 217
},
{
"id": "mp-1185546",
"created_at": "2022-09-04T14:42:38.626290Z",
"structure_string": "Cs1 Rb2 Bi1\n1.0\n0.000000 4.613744 4.613744\n4.613744 0.000000 4.613744\n4.613744 4.613744 0.000000\nCs Rb Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Bi\n",
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"density": 4.3353563979616005,
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"formula_full": "Cs1 Rb2 Bi1",
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"updated_at": "2021-11-28T01:35:49.915000Z",
"spacegroup": 225
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{
"id": "mp-560832",
"created_at": "2022-09-04T14:42:38.650554Z",
"structure_string": "Ca9 H18 C9 O36\n1.0\n5.322693 -9.219175 0.000000\n5.322693 9.219175 0.000000\n0.000000 0.000000 7.644260\nCa H C O\n9 18 9 36\ndirect\n0.184740 0.093512 0.331676 Ca\n0.518543 0.750689 0.353639 Ca\n0.852214 0.426867 0.340041 Ca\n0.232146 0.481457 0.020305 Ca\n0.249311 0.767854 0.686972 Ca\n0.573133 0.425348 0.673374 Ca\n0.906488 0.091228 0.665010 Ca\n0.574652 0.147786 0.006707 Ca\n0.908772 0.815260 0.998343 Ca\n0.336986 0.215025 0.922903 H\n0.216217 0.330717 0.579888 H\n0.212868 0.879780 0.090468 H\n0.331098 0.115977 0.765658 H\n0.461484 0.996310 0.429633 H\n0.878038 0.663014 0.589569 H\n0.120220 0.333088 0.423802 H\n0.784975 0.121962 0.256236 H\n0.003690 0.465174 0.762966 H\n0.784879 0.668902 0.432324 H\n0.666912 0.787132 0.757135 H\n0.560593 0.001912 0.586458 H\n0.114499 0.783783 0.246555 H\n0.669283 0.885501 0.913221 H\n0.884023 0.215121 0.098991 H\n0.998088 0.558682 0.919791 H\n0.441318 0.439407 0.253125 H\n0.534826 0.538516 0.096299 H\n0.766844 0.257080 0.711804 C\n0.742920 0.509764 0.045137 C\n0.428278 0.584617 0.725755 C\n0.083212 0.905287 0.633036 C\n0.156339 0.571722 0.392422 C\n0.415383 0.843661 0.059088 C\n0.490236 0.233156 0.378471 C\n0.094713 0.177925 0.966370 C\n0.822075 0.916788 0.299703 C\n0.055139 0.058234 0.885293 O\n0.476255 0.933394 0.513662 O\n0.066606 0.542861 0.846995 O\n0.543584 0.641321 0.625078 O\n0.025338 0.248568 0.937210 O\n0.003094 0.944861 0.551959 O\n0.207653 0.235434 0.069265 O\n0.881131 0.314073 0.611458 O\n0.027781 0.792347 0.735932 O\n0.132555 0.866595 0.170398 O\n0.685927 0.567058 0.944792 O\n0.611942 0.277030 0.456613 O\n0.734040 0.867445 0.837065 O\n0.764566 0.972219 0.402598 O\n0.133405 0.265960 0.503732 O\n0.941766 0.996906 0.218626 O\n0.665088 0.388058 0.123280 O\n0.085798 0.640620 0.420233 O\n0.554823 0.914202 0.086900 O\n0.223230 0.974662 0.603877 O\n0.722970 0.334912 0.789947 O\n0.097737 0.456416 0.291745 O\n0.358679 0.902263 0.958412 O\n0.399789 0.196756 0.842600 O\n0.432942 0.118869 0.278125 O\n0.417478 0.300374 0.409200 O\n0.457139 0.523745 0.180329 O\n0.796967 0.600211 0.509267 O\n0.387740 0.664761 0.804864 O\n0.803244 0.203033 0.175934 O\n0.882896 0.582522 0.075867 O\n0.277021 0.612260 0.471531 O\n0.335239 0.722979 0.138197 O\n0.751432 0.776770 0.270544 O\n0.699626 0.117104 0.742533 O\n0.359380 0.445177 0.753566 O\n",
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"formula_full": "Ca9 H18 C9 O36",
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"spacegroup": 144
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{
"id": "mp-672274",
"created_at": "2022-09-04T14:42:38.685201Z",
"structure_string": "Yb2 In8 Rh2\n1.0\n4.275605 0.000000 0.000000\n0.000000 7.505265 0.000000\n0.000000 0.000000 8.743017\nYb In Rh\n2 8 2\ndirect\n0.000000 0.400589 0.250000 Yb\n0.000000 0.599411 0.750000 Yb\n0.500000 0.315362 0.563026 In\n0.500000 0.315362 0.936974 In\n0.500000 0.684638 0.436974 In\n0.500000 0.684638 0.063026 In\n0.000000 0.000000 0.000000 In\n0.500000 0.931950 0.750000 In\n0.500000 0.068050 0.250000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.803087 0.250000 Rh\n0.000000 0.196913 0.750000 Rh\n",
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"formula_full": "Yb2 In8 Rh2",
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{
"id": "mp-648833",
"created_at": "2022-09-04T14:42:38.729423Z",
"structure_string": "K8 Ir4 C4 Br20 O4\n1.0\n7.448687 0.000000 0.000000\n0.000000 10.646676 0.000000\n0.000000 0.000000 15.317833\nK Ir C Br O\n8 4 4 20 4\ndirect\n0.850183 0.498804 0.348294 K\n0.350183 0.998804 0.151706 K\n0.149817 0.998804 0.651706 K\n0.649817 0.498804 0.848294 K\n0.350183 0.501196 0.151706 K\n0.649817 0.001196 0.848294 K\n0.149817 0.501196 0.651706 K\n0.850183 0.001196 0.348294 K\n0.199800 0.250000 0.875806 Ir\n0.800200 0.750000 0.124194 Ir\n0.699800 0.750000 0.624194 Ir\n0.300200 0.250000 0.375806 Ir\n0.952430 0.250000 0.049983 C\n0.452430 0.750000 0.450017 C\n0.047570 0.750000 0.950017 C\n0.547570 0.250000 0.549983 C\n0.694746 0.986885 0.623176 Br\n0.805254 0.513115 0.123176 Br\n0.571956 0.250000 0.277901 Br\n0.194746 0.013115 0.876824 Br\n0.305254 0.013115 0.376824 Br\n0.194746 0.486885 0.876824 Br\n0.967856 0.750000 0.522445 Br\n0.602167 0.750000 0.250640 Br\n0.467856 0.250000 0.977555 Br\n0.397833 0.250000 0.749360 Br\n0.694746 0.513115 0.623176 Br\n0.305254 0.486885 0.376824 Br\n0.102167 0.250000 0.249360 Br\n0.428044 0.750000 0.722099 Br\n0.805254 0.986885 0.123176 Br\n0.928044 0.250000 0.777901 Br\n0.532144 0.750000 0.022445 Br\n0.897833 0.750000 0.750640 Br\n0.071956 0.750000 0.222099 Br\n0.032144 0.250000 0.477555 Br\n0.963818 0.750000 0.013655 O\n0.463818 0.250000 0.486345 O\n0.536182 0.750000 0.513655 O\n0.036182 0.250000 0.986345 O\n",
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{
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