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{
"id": "mp-552963",
"created_at": "2022-09-04T14:47:06.181960Z",
"structure_string": "Pr2 Ti2 S2 O5\n1.0\n-1.944430 1.944430 11.707373\n1.944430 -1.944430 11.707373\n1.944430 1.944430 -11.707373\nPr Ti S O\n2 2 2 5\ndirect\n0.665704 0.665704 0.000000 Pr\n0.334296 0.334296 0.000000 Pr\n0.077364 0.077364 0.000000 Ti\n0.922636 0.922636 0.000000 Ti\n0.796704 0.796704 0.000000 S\n0.203296 0.203296 0.000000 S\n0.096042 0.596042 0.500000 O\n0.903958 0.403958 0.500000 O\n0.000000 0.000000 0.000000 O\n0.403958 0.903958 0.500000 O\n0.596042 0.096042 0.500000 O\n",
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{
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"structure_string": "Pr8 Si8 P24\n1.0\n5.724713 0.000000 0.000000\n0.000000 5.897406 0.000000\n0.000000 0.000000 25.496372\nPr Si P\n8 8 24\ndirect\n0.754188 0.523679 0.410410 Pr\n0.254188 0.476321 0.589590 Pr\n0.254188 0.976321 0.910410 Pr\n0.754188 0.023679 0.089590 Pr\n0.252682 0.023904 0.402097 Pr\n0.752682 0.976096 0.597903 Pr\n0.752682 0.476096 0.902097 Pr\n0.252682 0.523904 0.097903 Pr\n0.336472 0.444427 0.294655 Si\n0.836472 0.555573 0.705345 Si\n0.836472 0.055573 0.794655 Si\n0.336472 0.944427 0.205345 Si\n0.834110 0.115528 0.291024 Si\n0.334110 0.884472 0.708976 Si\n0.334110 0.384472 0.791024 Si\n0.834110 0.615528 0.208976 Si\n0.463730 0.815903 0.497276 P\n0.963730 0.184097 0.502724 P\n0.963730 0.684097 0.997276 P\n0.463730 0.315903 0.002724 P\n0.561749 0.187378 0.501523 P\n0.061749 0.812622 0.498477 P\n0.061749 0.312622 0.001523 P\n0.561749 0.687378 0.998477 P\n0.750639 0.016735 0.372710 P\n0.250639 0.983265 0.627290 P\n0.250639 0.483265 0.872710 P\n0.750639 0.516735 0.127290 P\n0.251811 0.527573 0.376705 P\n0.751811 0.472427 0.623295 P\n0.751811 0.972427 0.876705 P\n0.251811 0.027573 0.123295 P\n0.226216 0.082593 0.284314 P\n0.726216 0.917407 0.715686 P\n0.726216 0.417407 0.784314 P\n0.226216 0.582593 0.215686 P\n0.728403 0.481026 0.289192 P\n0.228403 0.518974 0.710808 P\n0.228403 0.018974 0.789192 P\n0.728403 0.981026 0.210808 P\n",
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"volume": 860.7819135079388,
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"formula_full": "Pr8 Si8 P24",
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},
{
"id": "mp-637235",
"created_at": "2022-09-04T14:47:13.675076Z",
"structure_string": "K4 C8 N12\n1.0\n16.277571 0.000000 0.000000\n0.000000 3.902942 0.000000\n0.000000 1.133295 6.819916\nK C N\n4 8 12\ndirect\n0.903984 0.342985 0.325116 K\n0.596016 0.342985 0.825116 K\n0.403984 0.657015 0.174884 K\n0.096016 0.657015 0.674884 K\n0.784892 0.870926 0.958249 C\n0.215108 0.129074 0.041751 C\n0.413012 0.951352 0.655633 C\n0.913012 0.048648 0.844367 C\n0.284892 0.129074 0.541751 C\n0.086988 0.951352 0.155633 C\n0.586988 0.048648 0.344367 C\n0.715108 0.870926 0.458249 C\n0.463417 0.847698 0.774074 N\n0.285312 0.195457 0.054649 N\n0.137617 0.063927 0.013260 N\n0.963417 0.152302 0.725926 N\n0.714688 0.804543 0.945351 N\n0.214688 0.195457 0.554649 N\n0.785312 0.804543 0.445351 N\n0.036583 0.847698 0.274074 N\n0.862383 0.936073 0.986740 N\n0.637617 0.936073 0.486740 N\n0.362383 0.063927 0.513260 N\n0.536583 0.152302 0.225926 N\n",
"nsites": 24,
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"elements": [
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"spacegroup": 14
},
{
"id": "mp-560086",
"created_at": "2022-09-04T14:47:06.279655Z",
"structure_string": "Nd8 Ge6 S24\n1.0\n6.226749 -9.740063 0.000000\n6.226749 9.740063 0.000000\n-9.008941 0.000000 7.244323\nNd Ge S\n8 6 24\ndirect\n0.935902 0.474739 0.712639 Nd\n0.212639 0.974739 0.435902 Nd\n0.999147 0.999147 0.999147 Nd\n0.435902 0.212639 0.974739 Nd\n0.474739 0.712639 0.935902 Nd\n0.712639 0.935902 0.474739 Nd\n0.974739 0.435902 0.212639 Nd\n0.499147 0.499147 0.499147 Nd\n0.644027 0.469380 0.855812 Ge\n0.855812 0.644027 0.469380 Ge\n0.144027 0.355812 0.969380 Ge\n0.469380 0.855812 0.644027 Ge\n0.355812 0.969380 0.144027 Ge\n0.969380 0.144027 0.355812 Ge\n0.297369 0.612088 0.586102 S\n0.631713 0.086431 0.353038 S\n0.688219 0.872398 0.685942 S\n0.812711 0.885735 0.281558 S\n0.853038 0.586431 0.131713 S\n0.086102 0.112088 0.797369 S\n0.586431 0.131713 0.853038 S\n0.086431 0.353038 0.631713 S\n0.885735 0.281558 0.812711 S\n0.797369 0.086102 0.112088 S\n0.131713 0.853038 0.586431 S\n0.353038 0.631713 0.086431 S\n0.872398 0.685942 0.688219 S\n0.586102 0.297369 0.612088 S\n0.188219 0.185942 0.372398 S\n0.112088 0.797369 0.086102 S\n0.685942 0.688219 0.872398 S\n0.612088 0.586102 0.297369 S\n0.385735 0.312711 0.781558 S\n0.781558 0.385735 0.312711 S\n0.312711 0.781558 0.385735 S\n0.281558 0.812711 0.885735 S\n0.372398 0.188219 0.185942 S\n0.185942 0.372398 0.188219 S\n",
"nsites": 38,
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"elements": [
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"density": 4.458491723752565,
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"volume": 878.7208414818633,
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"formula_full": "Nd8 Ge6 S24",
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"energy": -224.37506269,
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"spacegroup": 161
},
{
"id": "mp-560802",
"created_at": "2022-09-04T14:47:13.770125Z",
"structure_string": "Te7 O6 F30\n1.0\n9.756682 -4.562158 0.000000\n9.756682 4.562158 0.000000\n7.623448 0.000000 7.608494\nTe O F\n7 6 30\ndirect\n0.767894 0.391700 0.080954 Te\n0.608300 0.919046 0.232106 Te\n0.391700 0.080954 0.767894 Te\n0.919046 0.232106 0.608300 Te\n0.000000 0.000000 0.000000 Te\n0.232106 0.608300 0.919046 Te\n0.080954 0.767894 0.391700 Te\n0.076371 0.756583 0.050050 O\n0.243417 0.949950 0.923629 O\n0.050050 0.076371 0.756583 O\n0.949950 0.923629 0.243417 O\n0.756583 0.050050 0.076371 O\n0.923629 0.243417 0.949950 O\n0.052891 0.366727 0.458823 F\n0.909284 0.520939 0.910775 F\n0.458823 0.052891 0.366727 F\n0.801791 0.379054 0.458584 F\n0.947109 0.633273 0.541177 F\n0.910775 0.909284 0.520939 F\n0.633273 0.541177 0.947109 F\n0.379054 0.458584 0.801791 F\n0.266822 0.252549 0.621759 F\n0.520939 0.910775 0.909284 F\n0.090716 0.479061 0.089225 F\n0.541177 0.947109 0.633273 F\n0.198209 0.620946 0.541416 F\n0.620946 0.541416 0.198209 F\n0.541416 0.198209 0.620946 F\n0.252549 0.621759 0.266822 F\n0.733178 0.747451 0.378241 F\n0.378241 0.733178 0.747451 F\n0.215037 0.901065 0.249735 F\n0.901065 0.249735 0.215037 F\n0.750265 0.784963 0.098935 F\n0.479061 0.089225 0.090716 F\n0.098935 0.750265 0.784963 F\n0.458584 0.801791 0.379054 F\n0.784963 0.098935 0.750265 F\n0.089225 0.090716 0.479061 F\n0.366727 0.458823 0.052891 F\n0.747451 0.378241 0.733178 F\n0.249735 0.215037 0.901065 F\n0.621759 0.266822 0.252549 F\n",
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"density": 3.822393617176795,
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"formula_full": "Te7 O6 F30",
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{
"id": "mp-759189",
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"structure_string": "Mn2 Al4 P4 H36 O36\n1.0\n7.073456 0.000000 0.000000\n-3.507780 9.636581 0.000000\n-0.027534 -3.478597 10.020629\nMn Al P H O\n2 4 4 36 36\ndirect\n0.630262 0.269528 0.510457 Mn\n0.369738 0.730472 0.489543 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.259118 0.748356 0.996265 Al\n0.740882 0.251644 0.003735 Al\n0.433269 0.092245 0.181456 P\n0.865420 0.461093 0.827702 P\n0.134580 0.538907 0.172298 P\n0.566731 0.907755 0.818544 P\n0.295396 0.035791 0.855146 H\n0.104189 0.056315 0.784060 H\n0.365088 0.049637 0.608528 H\n0.812982 0.010158 0.664907 H\n0.557701 0.149237 0.716296 H\n0.347805 0.348299 0.744252 H\n0.926559 0.178452 0.742021 H\n0.222902 0.445493 0.828683 H\n0.899161 0.126575 0.532983 H\n0.172392 0.230903 0.260080 H\n0.292179 0.329901 0.475895 H\n0.080317 0.258722 0.022044 H\n0.146383 0.385099 0.329920 H\n0.938296 0.183345 0.404997 H\n0.088117 0.530247 0.614029 H\n0.402006 0.466660 0.600329 H\n0.418260 0.272938 0.044258 H\n0.270453 0.666545 0.707705 H\n0.729547 0.333455 0.292295 H\n0.581740 0.727062 0.955742 H\n0.597994 0.533340 0.399671 H\n0.911883 0.469753 0.385971 H\n0.061704 0.816655 0.595003 H\n0.853617 0.614901 0.670080 H\n0.919683 0.741278 0.977956 H\n0.707821 0.670099 0.524105 H\n0.827608 0.769097 0.739920 H\n0.100839 0.873425 0.467017 H\n0.777098 0.554507 0.171317 H\n0.073441 0.821548 0.257979 H\n0.652195 0.651701 0.255748 H\n0.442299 0.850763 0.283704 H\n0.187018 0.989842 0.335093 H\n0.634912 0.950363 0.391472 H\n0.895811 0.943685 0.215940 H\n0.704604 0.964209 0.144854 H\n0.147636 0.015494 0.848191 O\n0.566265 0.065901 0.883095 O\n0.477785 0.146033 0.639081 O\n0.945644 0.092633 0.675596 O\n0.423219 0.124222 0.332323 O\n0.308251 0.386609 0.833377 O\n0.249650 0.114001 0.118936 O\n0.139430 0.291642 0.343434 O\n0.830920 0.135638 0.454626 O\n0.825288 0.310063 0.847681 O\n0.091414 0.560099 0.876206 O\n0.387725 0.363690 0.560287 O\n0.634561 0.200838 0.158087 O\n0.728423 0.539402 0.905190 O\n0.471766 0.673636 0.996979 O\n0.832813 0.439478 0.676505 O\n0.228828 0.593301 0.613632 O\n0.047722 0.825001 0.992712 O\n0.952278 0.174999 0.007288 O\n0.771172 0.406699 0.386368 O\n0.167187 0.560522 0.323495 O\n0.528234 0.326364 0.003021 O\n0.271577 0.460598 0.094810 O\n0.365439 0.799162 0.841913 O\n0.612275 0.636310 0.439713 O\n0.908586 0.439901 0.123794 O\n0.174712 0.689937 0.152319 O\n0.169080 0.864362 0.545374 O\n0.860570 0.708358 0.656566 O\n0.750350 0.885999 0.881064 O\n0.691749 0.613391 0.166623 O\n0.576781 0.875778 0.667677 O\n0.054356 0.907367 0.324404 O\n0.522215 0.853967 0.360919 O\n0.433735 0.934099 0.116905 O\n0.852364 0.984506 0.151809 O\n",
"nsites": 82,
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"elements": [
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},
{
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"structure_string": "Nb12 Cd2 Br32 O36\n1.0\n0.000000 10.763932 10.763932\n10.763932 0.000000 10.763932\n10.763932 10.763932 0.000000\nNb Cd Br O\n12 2 32 36\ndirect\n0.351987 0.351987 0.648013 Nb\n0.648013 0.648013 0.351987 Nb\n0.351987 0.648013 0.351987 Nb\n0.648013 0.351987 0.648013 Nb\n0.648013 0.351987 0.351987 Nb\n0.351987 0.648013 0.648013 Nb\n0.898013 0.898013 0.601987 Nb\n0.601987 0.601987 0.898013 Nb\n0.898013 0.601987 0.898013 Nb\n0.601987 0.898013 0.601987 Nb\n0.601987 0.898013 0.898013 Nb\n0.898013 0.601987 0.601987 Nb\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.261125 0.497793 0.497793 Br\n0.497793 0.261125 0.743288 Br\n0.497793 0.743288 0.261125 Br\n0.743288 0.497793 0.497793 Br\n0.497793 0.497793 0.261125 Br\n0.261125 0.743288 0.497793 Br\n0.743288 0.261125 0.497793 Br\n0.497793 0.497793 0.743288 Br\n0.497793 0.261125 0.497793 Br\n0.743288 0.497793 0.261125 Br\n0.261125 0.497793 0.743288 Br\n0.497793 0.743288 0.497793 Br\n0.988875 0.752207 0.752207 Br\n0.752207 0.988875 0.506712 Br\n0.752207 0.506712 0.988875 Br\n0.506712 0.752207 0.752207 Br\n0.752207 0.752207 0.988875 Br\n0.988875 0.506712 0.752207 Br\n0.506712 0.988875 0.752207 Br\n0.752207 0.752207 0.506712 Br\n0.752207 0.988875 0.752207 Br\n0.506712 0.752207 0.988875 Br\n0.988875 0.752207 0.506712 Br\n0.752207 0.506712 0.752207 Br\n0.037079 0.320974 0.320974 Br\n0.320974 0.037079 0.320974 Br\n0.320974 0.320974 0.037079 Br\n0.320974 0.320974 0.320974 Br\n0.212921 0.929026 0.929026 Br\n0.929026 0.212921 0.929026 Br\n0.929026 0.929026 0.212921 Br\n0.929026 0.929026 0.929026 Br\n0.272442 0.272442 0.727558 O\n0.727558 0.727558 0.272442 O\n0.272442 0.727558 0.272442 O\n0.727558 0.272442 0.727558 O\n0.727558 0.272442 0.272442 O\n0.272442 0.727558 0.727558 O\n0.977558 0.977558 0.522442 O\n0.522442 0.522442 0.977558 O\n0.977558 0.522442 0.977558 O\n0.522442 0.977558 0.522442 O\n0.522442 0.977558 0.977558 O\n0.977558 0.522442 0.522442 O\n0.600394 0.183238 0.183238 O\n0.183238 0.600394 0.033131 O\n0.183238 0.033131 0.600394 O\n0.033131 0.183238 0.183238 O\n0.183238 0.183238 0.600394 O\n0.600394 0.033131 0.183238 O\n0.033131 0.600394 0.183238 O\n0.183238 0.183238 0.033131 O\n0.183238 0.600394 0.183238 O\n0.033131 0.183238 0.600394 O\n0.600394 0.183238 0.033131 O\n0.183238 0.033131 0.183238 O\n0.649606 0.066762 0.066762 O\n0.066762 0.649606 0.216869 O\n0.066762 0.216869 0.649606 O\n0.216869 0.066762 0.066762 O\n0.066762 0.066762 0.649606 O\n0.649606 0.216869 0.066762 O\n0.216869 0.649606 0.066762 O\n0.066762 0.066762 0.216869 O\n0.066762 0.649606 0.066762 O\n0.216869 0.066762 0.649606 O\n0.649606 0.066762 0.216869 O\n0.066762 0.216869 0.066762 O\n",
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},
{
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"structure_string": "Hf2 Br2 N2\n1.0\n3.582026 0.000000 0.000000\n0.000000 4.121947 0.000000\n0.000000 0.000000 9.053209\nHf Br N\n2 2 2\ndirect\n0.500000 0.000000 0.095390 Hf\n0.000000 0.500000 0.904610 Hf\n0.500000 0.500000 0.673443 Br\n0.000000 0.000000 0.326557 Br\n0.500000 0.500000 0.032705 N\n0.000000 0.000000 0.967295 N\n",
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},
{
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"structure_string": "Dy16 Mg4 Rh4\n1.0\n0.000000 6.856255 6.856255\n6.856255 0.000000 6.856255\n6.856255 6.856255 0.000000\nDy Mg Rh\n16 4 4\ndirect\n0.064628 0.435372 0.435372 Dy\n0.653205 0.040386 0.653205 Dy\n0.812284 0.812284 0.187716 Dy\n0.435372 0.064628 0.064628 Dy\n0.435372 0.435372 0.064628 Dy\n0.187716 0.187716 0.812284 Dy\n0.812284 0.187716 0.187716 Dy\n0.064628 0.435372 0.064628 Dy\n0.435372 0.064628 0.435372 Dy\n0.040386 0.653205 0.653205 Dy\n0.187716 0.812284 0.812284 Dy\n0.653205 0.653205 0.040386 Dy\n0.187716 0.812284 0.187716 Dy\n0.064628 0.064628 0.435372 Dy\n0.812284 0.187716 0.812284 Dy\n0.653205 0.653205 0.653205 Dy\n0.420332 0.420332 0.739004 Mg\n0.420332 0.420332 0.420332 Mg\n0.420332 0.739004 0.420332 Mg\n0.739004 0.420332 0.420332 Mg\n0.858175 0.425475 0.858175 Rh\n0.425475 0.858175 0.858175 Rh\n0.858175 0.858175 0.425475 Rh\n0.858175 0.858175 0.858175 Rh\n",
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},
{
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"structure_string": "Rb4 Cu4 O4\n1.0\n0.000000 0.000000 -5.915551\n-4.822652 -4.822652 -2.957775\n-4.822652 4.822652 -2.957775\nRb Cu O\n4 4 4\ndirect\n0.252253 0.806418 0.193582 Rb\n0.252253 0.193582 0.806418 Rb\n0.554165 0.193582 0.193582 Rb\n0.941329 0.806418 0.806418 Rb\n0.885300 0.500000 0.229401 Cu\n0.614700 0.500000 0.770599 Cu\n0.885300 0.229401 0.500000 Cu\n0.614700 0.770599 0.500000 Cu\n0.740634 0.230107 0.769893 O\n0.740634 0.769893 0.230107 O\n0.489474 0.769893 0.769893 O\n0.029259 0.230107 0.230107 O\n",
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],
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"formula_full": "Rb4 Cu4 O4",
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},
{
"id": "mp-729333",
"created_at": "2022-09-04T14:47:09.769482Z",
"structure_string": "K8 Zr4 Si12 O40\n1.0\n11.865305 0.000000 0.000000\n0.000000 6.678790 0.000000\n0.000000 3.553914 12.890563\nK Zr Si O\n8 4 12 40\ndirect\n0.950628 0.177696 0.594549 K\n0.450628 0.822304 0.905451 K\n0.049372 0.822304 0.405451 K\n0.549372 0.177696 0.094549 K\n0.614123 0.325116 0.376713 K\n0.114123 0.674884 0.123287 K\n0.385877 0.674884 0.623287 K\n0.885877 0.325116 0.876713 K\n0.713575 0.871443 0.721362 Zr\n0.213575 0.128557 0.778638 Zr\n0.286425 0.128557 0.278638 Zr\n0.786425 0.871443 0.221362 Zr\n0.471847 0.160371 0.654281 Si\n0.971847 0.839629 0.845719 Si\n0.528153 0.839629 0.345719 Si\n0.028153 0.160371 0.154281 Si\n0.685813 0.407540 0.651663 Si\n0.185813 0.592460 0.848337 Si\n0.314187 0.592460 0.348337 Si\n0.814187 0.407540 0.151663 Si\n0.262492 0.211768 0.516983 Si\n0.762492 0.788232 0.983017 Si\n0.737508 0.788232 0.483017 Si\n0.237508 0.211768 0.016983 Si\n0.752392 0.192340 0.700726 O\n0.252392 0.807660 0.799274 O\n0.247608 0.807660 0.299274 O\n0.747608 0.192340 0.200726 O\n0.542614 0.946038 0.692521 O\n0.042614 0.053962 0.807479 O\n0.457386 0.053962 0.307479 O\n0.957386 0.946038 0.192521 O\n0.680452 0.558632 0.729210 O\n0.180452 0.441368 0.770790 O\n0.319548 0.441368 0.270790 O\n0.819548 0.558632 0.229210 O\n0.683710 0.832568 0.880542 O\n0.183710 0.167432 0.619458 O\n0.316290 0.167432 0.119458 O\n0.816290 0.832568 0.380542 O\n0.887284 0.799840 0.756947 O\n0.387284 0.200160 0.743053 O\n0.112716 0.200160 0.243053 O\n0.612716 0.799840 0.256947 O\n0.767202 0.921133 0.564753 O\n0.267202 0.078867 0.935247 O\n0.232798 0.078867 0.435247 O\n0.732798 0.921133 0.064753 O\n0.556293 0.361989 0.616440 O\n0.056293 0.638011 0.883560 O\n0.443707 0.638011 0.383560 O\n0.943707 0.361989 0.116440 O\n0.395937 0.152340 0.551794 O\n0.895937 0.847660 0.948206 O\n0.604063 0.847660 0.448206 O\n0.104063 0.152340 0.051794 O\n0.745835 0.534014 0.540245 O\n0.245835 0.465986 0.959755 O\n0.254165 0.465986 0.459755 O\n0.754165 0.534014 0.040245 O\n0.006031 0.601626 0.644868 O\n0.506031 0.398374 0.855132 O\n0.993969 0.398374 0.355132 O\n0.493969 0.601626 0.144868 O\n",
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},
{
"id": "mp-1194150",
"created_at": "2022-09-04T14:47:06.221254Z",
"structure_string": "Re6 Br20 N2\n1.0\n5.504524 7.386664 0.000000\n-5.504524 7.386664 0.000000\n0.000000 0.489621 10.409231\nRe Br N\n6 20 2\ndirect\n0.236763 0.236763 0.187626 Re\n0.763237 0.763237 0.812374 Re\n0.414323 0.188791 0.370452 Re\n0.188791 0.414323 0.370452 Re\n0.585677 0.811209 0.629548 Re\n0.811209 0.585677 0.629548 Re\n0.611692 0.297597 0.289860 Br\n0.297597 0.611692 0.289860 Br\n0.388308 0.702403 0.710140 Br\n0.702403 0.388308 0.710140 Br\n0.679399 0.001969 0.493601 Br\n0.001969 0.679399 0.493601 Br\n0.320601 0.998031 0.506399 Br\n0.998031 0.320601 0.506399 Br\n0.370880 0.370880 0.036226 Br\n0.629120 0.629120 0.963774 Br\n0.075567 0.075567 0.258376 Br\n0.924433 0.924433 0.741624 Br\n0.469063 0.004198 0.186914 Br\n0.004198 0.469063 0.186914 Br\n0.530937 0.995802 0.813086 Br\n0.995802 0.530937 0.813086 Br\n0.639603 0.639603 0.436860 Br\n0.360397 0.360397 0.563140 Br\n0.155921 0.155921 0.959861 Br\n0.844079 0.844079 0.040139 Br\n0.791429 0.208571 0.000000 N\n0.208571 0.791429 0.000000 N\n",
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}
]
}