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{
"id": "mp-1244907",
"created_at": "2022-09-04T14:40:59.912877Z",
"structure_string": "Be50 O50\n1.0\n8.892275 0.066692 -0.159297\n0.073409 9.894528 0.075880\n-0.162858 0.073053 9.131378\nBe O\n50 50\ndirect\n0.663134 0.108623 0.512736 Be\n0.302790 0.987401 0.840417 Be\n0.503235 0.635335 0.169857 Be\n0.759289 0.448994 0.935707 Be\n0.120512 0.881332 0.675560 Be\n0.443297 0.793301 0.791494 Be\n0.616698 0.424083 0.398517 Be\n0.456886 0.293458 0.591320 Be\n0.964771 0.860798 0.935020 Be\n0.129599 0.897129 0.400747 Be\n0.896854 0.000468 0.382437 Be\n0.774209 0.190898 0.939923 Be\n0.108917 0.610360 0.284842 Be\n0.919482 0.019762 0.649966 Be\n0.499071 0.563491 0.887617 Be\n0.019948 0.887620 0.166167 Be\n0.422568 0.886029 0.287356 Be\n0.858705 0.455110 0.197908 Be\n0.663321 0.966074 0.779207 Be\n0.023664 0.327665 0.013617 Be\n0.727579 0.364803 0.686673 Be\n0.340367 0.507191 0.374158 Be\n0.908957 0.718093 0.324320 Be\n0.052840 0.111006 0.838214 Be\n0.551134 0.373581 0.115426 Be\n0.992400 0.456176 0.763369 Be\n0.713288 0.722717 0.923879 Be\n0.393126 0.980161 0.519108 Be\n0.263836 0.495456 0.058394 Be\n0.408334 0.242763 0.354568 Be\n0.953135 0.231116 0.515828 Be\n0.987930 0.612713 0.001354 Be\n0.297897 0.215288 0.030780 Be\n0.095263 0.655472 0.544118 Be\n0.714985 0.872012 0.171688 Be\n0.219074 0.629247 0.794718 Be\n0.903832 0.471723 0.474125 Be\n0.192345 0.425184 0.539034 Be\n0.247652 0.772886 0.033711 Be\n0.260634 0.344901 0.812286 Be\n0.540440 0.688000 0.464273 Be\n0.588587 0.101016 0.075301 Be\n0.487129 0.843130 0.064817 Be\n0.738510 0.257115 0.279047 Be\n0.742466 0.604918 0.690502 Be\n0.537224 0.235166 0.863821 Be\n0.128996 0.345703 0.274715 Be\n0.901146 0.085261 0.110558 Be\n0.691257 0.845835 0.501934 Be\n0.187846 0.083486 0.274861 Be\n0.967840 0.175314 0.671474 O\n0.945248 0.603418 0.183010 O\n0.310777 0.937410 0.672985 O\n0.808751 0.150633 0.419201 O\n0.888978 0.720498 0.908731 O\n0.509995 0.569962 0.352088 O\n0.987529 0.337498 0.176844 O\n0.952610 0.173412 0.962554 O\n0.791995 0.860066 0.345848 O\n0.730990 0.985523 0.616220 O\n0.948604 0.622368 0.457469 O\n0.342009 0.357570 0.469115 O\n0.159057 0.446868 0.714716 O\n0.788316 0.417642 0.357074 O\n0.506230 0.848377 0.444604 O\n0.223632 0.489404 0.231481 O\n0.615766 0.825584 0.814153 O\n0.021097 0.948690 0.519555 O\n0.485392 0.125732 0.495987 O\n0.005053 0.954715 0.791503 O\n0.279177 0.970875 0.364979 O\n0.374765 0.761073 0.178100 O\n0.854148 0.471162 0.652853 O\n0.854798 0.926423 0.078578 O\n0.478764 0.233422 0.030518 O\n0.262155 0.214652 0.236921 O\n0.448376 0.514158 0.049331 O\n0.223257 0.582969 0.469548 O\n0.178528 0.623648 0.971736 O\n0.113730 0.868248 0.036732 O\n0.019352 0.041263 0.253041 O\n0.637356 0.083911 0.885449 O\n0.552998 0.309481 0.284834 O\n0.703758 0.314218 0.844596 O\n0.369765 0.862651 0.930874 O\n0.120461 0.725114 0.688018 O\n0.393753 0.640897 0.780115 O\n0.614389 0.356360 0.563427 O\n0.410386 0.291088 0.754190 O\n0.633511 0.736888 0.090370 O\n0.544101 0.966394 0.165231 O\n0.745628 0.164466 0.131538 O\n0.680822 0.693392 0.565348 O\n0.211076 0.352042 0.978901 O\n0.229494 0.113784 0.901326 O\n0.668415 0.570426 0.845001 O\n0.944144 0.457560 0.923415 O\n0.051467 0.351143 0.456639 O\n0.713900 0.432656 0.094323 O\n0.077632 0.783029 0.300587 O\n",
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"elements": [
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"formula_full": "Be50 O50",
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"updated_at": "2021-11-28T01:35:09.989000Z",
"spacegroup": 1
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{
"id": "mp-1215587",
"created_at": "2022-09-04T14:39:07.332126Z",
"structure_string": "Yb1 Lu1 B24\n1.0\n-3.737600 -3.737600 -0.000000\n0.000000 3.737600 -3.737600\n3.736214 -3.736214 -7.473815\nYb Lu B\n1 1 24\ndirect\n0.500000 -0.000000 0.500000 Yb\n0.000000 -0.000000 0.000000 Lu\n0.912644 0.499830 0.249768 B\n0.412814 0.500170 0.750232 B\n0.081388 0.500250 0.418362 B\n0.581348 0.499737 0.918916 B\n0.250402 0.837588 0.249768 B\n0.749598 0.836954 0.750232 B\n0.081388 0.162775 0.418362 B\n0.581348 0.162695 0.918916 B\n0.912644 0.163046 0.249768 B\n0.412814 0.162412 0.750232 B\n0.250402 0.163046 0.249768 B\n0.749598 0.162412 0.750232 B\n0.418652 0.837305 0.081084 B\n0.918612 0.837225 0.581638 B\n0.418652 0.500263 0.081084 B\n0.918612 0.499750 0.581638 B\n0.081611 0.500263 0.081084 B\n0.581138 0.499750 0.581638 B\n0.587186 0.499830 0.249768 B\n0.087356 0.500170 0.750232 B\n0.587186 0.837588 0.249768 B\n0.087356 0.836954 0.750232 B\n0.418862 0.500250 0.418362 B\n0.918389 0.499737 0.918916 B\n",
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"density": 4.831221690571278,
"density_atomic": 0.12452474668081831,
"volume": 208.7938397228237,
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"formula_full": "Yb1 Lu1 B24",
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"energy": -171.7789128,
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"updated_at": "2021-11-28T01:34:27.780000Z",
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},
{
"id": "mp-1275121",
"created_at": "2022-09-04T14:46:10.802720Z",
"structure_string": "Ni1 H2 O2\n1.0\n3.152660 -0.000416 -0.009950\n-1.576691 2.730874 -0.000009\n-0.025952 -0.014993 4.662924\nNi H O\n1 2 2\ndirect\n0.999852 0.928766 0.999912 Ni\n0.664432 0.278818 0.571373 H\n0.335654 0.614427 0.428685 H\n0.664521 0.262764 0.779615 O\n0.335541 0.598273 0.220415 O\n",
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"volume": 40.141525258491924,
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"formula_full": "Ni1 H2 O2",
"formula_reduced": "Ni(HO)2",
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"energy": -28.68143824,
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"updated_at": "2021-11-28T01:37:22.651000Z",
"spacegroup": 5
},
{
"id": "mp-1007881",
"created_at": "2022-09-04T14:48:11.164328Z",
"structure_string": "Fe2 B2\n1.0\n1.445942 -3.753606 0.000000\n1.445942 3.753606 0.000000\n0.000000 0.000000 2.958077\nFe B\n2 2\ndirect\n0.858486 0.141514 0.750000 Fe\n0.141514 0.858486 0.250000 Fe\n0.569795 0.430205 0.750000 B\n0.430205 0.569795 0.250000 B\n",
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"elements": [
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"density": 6.894127542086433,
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"volume": 32.109905523967726,
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"formula_full": "Fe2 B2",
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"energy": -31.79276175,
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"spacegroup": 63
},
{
"id": "mp-1104892",
"created_at": "2022-09-04T14:45:12.796771Z",
"structure_string": "Pu1 B12\n1.0\n0.000000 3.736270 3.736270\n3.736270 0.000000 3.736270\n3.736270 3.736270 0.000000\nPu B\n1 12\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.838089 B\n0.161911 0.500000 0.838089 B\n0.500000 0.161911 0.838089 B\n0.161911 0.838089 0.500000 B\n0.500000 0.838089 0.500000 B\n0.500000 0.838089 0.161911 B\n0.838089 0.161911 0.500000 B\n0.838089 0.500000 0.161911 B\n0.838089 0.500000 0.500000 B\n0.500000 0.500000 0.161911 B\n0.500000 0.161911 0.500000 B\n0.161911 0.500000 0.500000 B\n",
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"elements": [
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"density": 5.949283001402006,
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"volume": 104.3145176136858,
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"formula_full": "Pu1 B12",
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"updated_at": "2021-11-28T01:36:52.472000Z",
"spacegroup": 225
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{
"id": "mp-1224477",
"created_at": "2022-09-04T14:39:09.435573Z",
"structure_string": "H11 I1 N2 O6\n1.0\n5.540447 0.000000 0.000000\n1.164546 5.422382 0.000000\n1.191358 0.947963 5.341127\nH I N O\n11 1 2 6\ndirect\n0.349440 0.267660 0.544498 H\n0.550101 0.346249 0.267576 H\n0.272080 0.545848 0.348674 H\n0.655107 0.729740 0.450613 H\n0.455297 0.650559 0.729159 H\n0.734120 0.451920 0.652706 H\n0.268018 0.272141 0.270862 H\n0.727944 0.731635 0.729599 H\n0.024914 0.970360 0.447989 H\n0.441480 0.014294 0.977654 H\n0.027741 0.554507 0.983433 H\n0.975086 0.015865 0.997787 I\n0.361849 0.359517 0.359015 N\n0.642389 0.639211 0.638445 N\n0.110322 0.867230 0.312358 O\n0.315445 0.099239 0.863836 O\n0.870478 0.319851 0.109654 O\n0.902214 0.132763 0.678890 O\n0.679098 0.892348 0.132742 O\n0.138307 0.685613 0.903258 O\n",
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"elements": [
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"formula_full": "H11 I1 N2 O6",
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{
"id": "mp-10118",
"created_at": "2022-09-04T14:43:14.346920Z",
"structure_string": "Mn3 B4\n1.0\n-1.478764 1.486626 6.385291\n1.478764 -1.486626 6.385291\n1.478764 1.486626 -6.385291\nMn B\n3 4\ndirect\n0.186312 0.686312 0.500000 Mn\n0.813688 0.313688 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.432805 0.432805 0.000000 B\n0.567195 0.567195 0.000000 B\n0.357447 0.857447 0.500000 B\n0.642553 0.142553 0.500000 B\n",
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{
"id": "mp-10064",
"created_at": "2022-09-04T14:42:50.015429Z",
"structure_string": "Si1 O2\n1.0\n0.000000 2.291416 2.291416\n2.291416 0.000000 2.291416\n2.291416 2.291416 0.000000\nSi O\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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{
"id": "mp-1104104",
"created_at": "2022-09-04T14:45:54.722070Z",
"structure_string": "Be12 Fe1\n1.0\n-3.575387 3.575387 2.039115\n3.575387 -3.575387 2.039115\n3.575387 3.575387 -2.039115\nBe Fe\n12 1\ndirect\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.346025 0.346025 Be\n0.000000 0.653975 0.653975 Be\n0.653975 0.000000 0.653975 Be\n0.346025 0.000000 0.346025 Be\n0.500000 0.290342 0.790342 Be\n0.500000 0.709658 0.209658 Be\n0.709658 0.500000 0.209658 Be\n0.290342 0.500000 0.790342 Be\n0.000000 0.000000 0.000000 Fe\n",
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{
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