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{
"id": "mp-30247",
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"structure_string": "Mg1 H2 O2\n1.0\n1.592945 -2.759062 0.000000\n1.592945 2.759062 0.000000\n0.000000 0.000000 4.781618\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.578699 H\n0.333333 0.666667 0.421301 H\n0.666667 0.333333 0.781776 O\n0.333333 0.666667 0.218224 O\n",
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{
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"structure_string": "Cs1 Mo1 O3\n1.0\n4.133080 0.000000 0.000000\n0.000000 4.133080 0.000000\n0.000000 0.000000 4.133080\nCs Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:39:45.475922Z",
"structure_string": "Lu3 Ga8 Ir3\n1.0\n-2.081500 4.976009 6.057826\n2.081500 -4.976009 6.057826\n2.081500 4.976009 -6.057826\nLu Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Lu\n0.170154 0.170154 0.000000 Lu\n0.829846 0.829846 0.000000 Lu\n0.661274 0.372939 0.288335 Ga\n0.338726 0.627061 0.711665 Ga\n0.084604 0.372939 0.711665 Ga\n0.915396 0.627061 0.288335 Ga\n0.537517 0.164148 0.373369 Ga\n0.462483 0.835852 0.626631 Ga\n0.790779 0.164148 0.626631 Ga\n0.209221 0.835852 0.373369 Ga\n0.000000 0.500000 0.500000 Ir\n0.212003 0.000000 0.212003 Ir\n0.787997 0.000000 0.787997 Ir\n",
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"chemical_system": "Ga-Ir-Lu",
"density": 10.978653397484456,
"density_atomic": 0.05578194807612936,
"volume": 250.97725129450953,
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"formula_full": "Lu3 Ga8 Ir3",
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"spacegroup": 71
},
{
"id": "mp-754911",
"created_at": "2022-09-04T14:39:13.968194Z",
"structure_string": "Mn6 O6 F6\n1.0\n4.812386 -0.271783 0.000000\n-0.819357 14.302613 0.000000\n0.000000 0.000000 3.062285\nMn O F\n6 6 6\ndirect\n0.054878 0.998343 0.000000 Mn\n0.008157 0.333509 0.000000 Mn\n0.969082 0.666636 0.000000 Mn\n0.528477 0.168381 0.500000 Mn\n0.490604 0.498973 0.500000 Mn\n0.451467 0.831762 0.500000 Mn\n0.201650 0.935941 0.500000 O\n0.338931 0.102366 0.000000 O\n0.266024 0.768079 0.000000 O\n0.301196 0.434166 0.000000 O\n0.716587 0.233091 0.000000 O\n0.676081 0.566380 0.000000 O\n0.199268 0.270113 0.500000 F\n0.164146 0.606305 0.500000 F\n0.693462 0.898290 0.000000 F\n0.850198 0.056473 0.500000 F\n0.816162 0.396484 0.500000 F\n0.773631 0.734707 0.500000 F\n",
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"formula_full": "Mn6 O6 F6",
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{
"id": "mp-1210600",
"created_at": "2022-09-04T14:39:17.216357Z",
"structure_string": "Mg4 Ga4 H20\n1.0\n6.994852 0.000000 0.000000\n0.000000 6.614026 0.000000\n0.000000 6.564148 7.903525\nMg Ga H\n4 4 20\ndirect\n0.368841 0.496186 0.757159 Mg\n0.631159 0.503814 0.242841 Mg\n0.868841 0.503814 0.742841 Mg\n0.131159 0.496186 0.257159 Mg\n0.375655 0.864860 0.882351 Ga\n0.624345 0.135140 0.117649 Ga\n0.875655 0.135140 0.617649 Ga\n0.124345 0.864860 0.382351 Ga\n0.069167 0.259726 0.507629 H\n0.930833 0.740274 0.492371 H\n0.569167 0.740274 0.992371 H\n0.430833 0.259726 0.007629 H\n0.366928 0.805238 0.754309 H\n0.633072 0.194762 0.245691 H\n0.866928 0.194762 0.745691 H\n0.133072 0.805238 0.254309 H\n0.882091 0.824382 0.729003 H\n0.117909 0.175618 0.270997 H\n0.382091 0.175618 0.770997 H\n0.617909 0.824382 0.229003 H\n0.116783 0.434153 0.813417 H\n0.883217 0.565847 0.186583 H\n0.616783 0.565847 0.686583 H\n0.383217 0.434153 0.313417 H\n0.309302 0.744515 0.502979 H\n0.690698 0.255485 0.497021 H\n0.809302 0.255485 0.997021 H\n0.190698 0.744515 0.002979 H\n",
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],
"chemical_system": "Ga-H-Mg",
"density": 1.799599691357178,
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"volume": 365.64973172260517,
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"formula_full": "Mg4 Ga4 H20",
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"spacegroup": 14
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{
"id": "mp-1245040",
"created_at": "2022-09-04T14:39:18.832262Z",
"structure_string": "V30 O75\n1.0\n12.809319 -0.245431 -0.717520\n-0.247144 11.990178 -0.043617\n-0.759465 -0.030956 12.017361\nV O\n30 75\ndirect\n0.880890 0.010659 0.874678 V\n0.905241 0.742045 0.781649 V\n0.736177 0.208660 0.728766 V\n0.832815 -0.000018 0.330980 V\n0.636950 0.969495 0.968396 V\n0.170584 0.683127 0.817406 V\n0.484724 0.595292 0.165065 V\n0.360155 0.013916 0.317170 V\n0.781184 0.228933 0.461219 V\n0.307123 0.642496 0.249974 V\n0.327206 0.247570 0.594997 V\n0.057798 0.693201 0.169912 V\n0.261515 0.956991 0.798922 V\n0.365127 0.213827 0.874366 V\n0.934815 0.411869 0.313168 V\n0.050860 0.047957 0.229308 V\n0.054119 0.844094 0.395528 V\n0.255737 0.055964 0.068339 V\n0.569791 0.553877 0.773147 V\n0.827932 0.333231 0.962404 V\n0.719466 0.493500 0.158606 V\n0.290185 0.855584 0.557104 V\n0.202262 0.447821 0.687119 V\n0.705313 0.190230 0.133778 V\n0.489594 0.029476 0.698306 V\n0.190780 0.487045 0.442323 V\n0.060435 0.460196 0.008200 V\n0.640964 0.682888 0.954635 V\n0.646879 0.560584 0.512741 V\n0.341116 0.289516 0.337781 V\n0.234673 0.380502 0.348557 O\n0.929552 0.889204 0.820845 O\n0.085431 0.544217 0.903446 O\n0.444100 0.699510 0.256879 O\n0.772946 0.268202 0.608784 O\n0.309014 0.179210 0.003807 O\n0.824333 0.504437 0.265112 O\n0.026958 0.554076 0.124325 O\n0.424926 0.144701 0.632667 O\n0.973420 0.078756 0.951297 O\n0.621000 0.837939 0.014502 O\n0.773752 0.137722 0.247127 O\n0.164281 0.553306 0.566433 O\n0.711229 0.463561 0.457569 O\n0.880830 0.323766 0.407221 O\n0.461062 0.479167 0.748678 O\n0.250460 0.961361 0.945206 O\n0.402760 0.289194 0.476703 O\n0.795907 0.441301 0.040580 O\n0.772203 0.980354 0.954287 O\n0.263036 0.396373 0.564673 O\n0.827803 0.106068 0.767751 O\n0.331879 0.967022 0.174986 O\n0.257856 0.599454 0.379970 O\n0.422295 0.340811 0.256647 O\n0.376611 0.074570 0.827856 O\n0.650902 0.542569 0.660874 O\n0.735080 0.910476 0.308984 O\n0.943650 0.905255 0.422263 O\n0.719865 0.620989 0.098008 O\n0.673685 0.326686 0.153331 O\n0.060491 0.423438 0.676409 O\n0.526390 0.560571 0.450912 O\n0.246777 0.560525 0.778469 O\n0.023131 0.720154 0.310910 O\n0.115256 0.348174 0.750925 O\n0.359946 0.935612 0.681097 O\n0.662915 0.228035 0.398638 O\n0.953983 0.339114 0.204117 O\n0.851301 0.654319 0.890524 O\n0.540765 0.960868 0.604617 O\n0.957084 0.351213 0.942847 O\n0.616290 0.083274 0.063386 O\n0.164215 0.393085 0.052949 O\n0.557082 0.696744 0.822564 O\n0.485083 0.036276 0.342844 O\n0.922689 0.996098 0.207877 O\n0.353532 0.539275 0.153986 O\n0.827516 0.728515 0.664623 O\n0.225877 0.805918 0.751505 O\n0.319082 0.934033 0.439059 O\n0.803949 0.210373 0.038117 O\n0.118930 0.933254 0.309252 O\n0.199933 0.716311 0.182086 O\n0.130261 0.068641 0.113564 O\n0.483780 0.262659 0.908978 O\n0.563986 0.979544 0.839656 O\n0.056097 0.475784 0.378756 O\n0.004121 0.781263 0.081952 O\n0.299583 0.145981 0.294836 O\n0.350886 0.741646 0.551175 O\n0.828835 0.096015 0.461912 O\n0.593865 0.512610 0.214279 O\n0.055340 0.151002 0.317594 O\n0.743500 0.316730 0.834018 O\n0.308219 0.291118 0.747554 O\n0.165024 0.024794 0.738584 O\n0.226849 0.171172 0.543462 O\n0.146394 0.827398 0.515267 O\n0.640027 0.527674 0.903750 O\n0.615869 0.148582 0.715178 O\n0.771714 0.732541 0.906282 O\n0.030727 0.697537 0.758672 O\n0.512369 0.648028 0.043253 O\n0.201354 0.723076 0.945155 O\n",
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{
"id": "mp-1201305",
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"structure_string": "Co4 N20 Cl12\n1.0\n5.556631 0.000000 0.000000\n0.000000 9.740405 0.000000\n0.000000 0.000000 14.098237\nCo N Cl\n4 20 12\ndirect\n0.786881 0.750000 0.137829 Co\n0.713119 0.750000 0.637829 Co\n0.213119 0.250000 0.862171 Co\n0.286881 0.250000 0.362171 Co\n0.520250 0.750000 0.189535 N\n0.979750 0.750000 0.689535 N\n0.479750 0.250000 0.810465 N\n0.020250 0.250000 0.310465 N\n0.012712 0.750000 0.206238 N\n0.487288 0.750000 0.706238 N\n0.987288 0.250000 0.793762 N\n0.512712 0.250000 0.293762 N\n0.731150 0.571706 0.087179 N\n0.768850 0.928294 0.587179 N\n0.268850 0.071706 0.912821 N\n0.231150 0.428294 0.412821 N\n0.268850 0.428294 0.912821 N\n0.231150 0.071706 0.412821 N\n0.731150 0.928294 0.087179 N\n0.768850 0.571706 0.587179 N\n0.724132 0.750000 0.001853 N\n0.775868 0.750000 0.501853 N\n0.275868 0.250000 0.998147 N\n0.224132 0.250000 0.498147 N\n0.972256 0.750000 0.934739 Cl\n0.527744 0.750000 0.434739 Cl\n0.027744 0.250000 0.065261 Cl\n0.472256 0.250000 0.565261 Cl\n0.967369 0.482790 0.367590 Cl\n0.532631 0.017210 0.867590 Cl\n0.032631 0.982790 0.632410 Cl\n0.467369 0.517210 0.132410 Cl\n0.032631 0.517210 0.632410 Cl\n0.467369 0.982790 0.132410 Cl\n0.967369 0.017210 0.367590 Cl\n0.532631 0.482790 0.867590 Cl\n",
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{
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"created_at": "2022-09-04T14:39:19.920283Z",
"structure_string": "Sr4 Mg1 Cr2 S2 O6\n1.0\n3.946862 0.000000 0.000000\n0.000000 3.946862 0.000000\n0.000000 0.000000 15.918278\nSr Mg Cr S O\n4 1 2 2 6\ndirect\n0.500000 0.000000 0.191282 Sr\n0.000000 0.500000 0.808718 Sr\n0.500000 0.000000 0.414362 Sr\n0.000000 0.500000 0.585638 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.310510 Cr\n0.500000 0.000000 0.689490 Cr\n0.000000 0.500000 0.096667 S\n0.500000 0.000000 0.903333 S\n0.500000 0.500000 0.292578 O\n0.000000 0.000000 0.291698 O\n0.000000 0.000000 0.708302 O\n0.500000 0.500000 0.707422 O\n0.000000 0.500000 0.431381 O\n0.500000 0.000000 0.568619 O\n",
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{
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"structure_string": "V2 Mo1 Ir1\n1.0\n-4.490828 5.187445 6.842120\n4.490828 -5.187445 6.842120\n4.490828 5.187445 -6.842120\nV Mo Ir\n2 1 1\ndirect\n0.000000 0.248207 0.248207 V\n0.000000 0.751793 0.751793 V\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Ir\n",
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{
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"created_at": "2022-09-04T14:39:12.268632Z",
"structure_string": "B6 C36 Br6 N6 F30\n1.0\n7.938894 8.599832 0.000000\n-7.938894 8.599832 0.000000\n0.000000 7.540926 9.364180\nB C Br N F\n6 36 6 6 30\ndirect\n0.514418 0.325392 0.875721 B\n0.485582 0.674608 0.124279 B\n0.674608 0.485582 0.624279 B\n0.325392 0.514418 0.375721 B\n0.458397 0.541603 0.750000 B\n0.541603 0.458397 0.250000 B\n0.307647 0.035983 0.726517 C\n0.692353 0.964017 0.273483 C\n0.964017 0.692353 0.773483 C\n0.035983 0.307647 0.226517 C\n0.667088 0.816541 0.507506 C\n0.332912 0.183459 0.492494 C\n0.183459 0.332912 0.992494 C\n0.816541 0.667088 0.007506 C\n0.739676 0.185365 0.693380 C\n0.260324 0.814635 0.306620 C\n0.814635 0.260324 0.806620 C\n0.185365 0.739676 0.193380 C\n0.386879 0.266007 0.613489 C\n0.613121 0.733993 0.386511 C\n0.733993 0.613121 0.886511 C\n0.266007 0.386879 0.113489 C\n0.827460 0.097680 0.692252 C\n0.172540 0.902320 0.307748 C\n0.902320 0.172540 0.807748 C\n0.097680 0.827460 0.192252 C\n0.908904 0.091096 0.750000 C\n0.091096 0.908904 0.250000 C\n0.622909 0.708336 0.507645 C\n0.377091 0.291664 0.492355 C\n0.291664 0.377091 0.992355 C\n0.708336 0.622909 0.007645 C\n0.730670 0.269330 0.750000 C\n0.269330 0.730670 0.250000 C\n0.299136 0.057454 0.606533 C\n0.700864 0.942546 0.393467 C\n0.942546 0.700864 0.893467 C\n0.057454 0.299136 0.106533 C\n0.351982 0.141141 0.729493 C\n0.648018 0.858859 0.270507 C\n0.858859 0.648018 0.770507 C\n0.141141 0.351982 0.229493 C\n0.337681 0.662319 0.750000 Br\n0.662319 0.337681 0.250000 Br\n0.527178 0.837289 0.953859 Br\n0.472822 0.162711 0.046141 Br\n0.162711 0.472822 0.546141 Br\n0.837289 0.527178 0.453859 Br\n0.640204 0.359796 0.750000 N\n0.359796 0.640204 0.250000 N\n0.420754 0.413642 0.873235 N\n0.579246 0.586358 0.126765 N\n0.586358 0.579246 0.626765 N\n0.413642 0.420754 0.373235 N\n0.661950 0.187458 0.637404 F\n0.338050 0.812542 0.362596 F\n0.812542 0.338050 0.862596 F\n0.187458 0.661950 0.137404 F\n0.676362 0.802048 0.621000 F\n0.323638 0.197952 0.379000 F\n0.197952 0.323638 0.879000 F\n0.802048 0.676362 0.121000 F\n0.432639 0.364277 0.619346 F\n0.567361 0.635723 0.380654 F\n0.635723 0.567361 0.880654 F\n0.364277 0.432639 0.119346 F\n0.993593 0.006407 0.750000 F\n0.006407 0.993593 0.250000 F\n0.273832 0.915427 0.837999 F\n0.726168 0.084573 0.162001 F\n0.084573 0.726168 0.662001 F\n0.915427 0.273832 0.337999 F\n0.834028 0.018823 0.636496 F\n0.165972 0.981177 0.363504 F\n0.981177 0.165972 0.863504 F\n0.018823 0.834028 0.136496 F\n0.361287 0.120476 0.844965 F\n0.638713 0.879525 0.155035 F\n0.879524 0.638713 0.655035 F\n0.120476 0.361287 0.344965 F\n0.258567 0.956663 0.600930 F\n0.741433 0.043337 0.399070 F\n0.043337 0.741433 0.899070 F\n0.956663 0.258567 0.100930 F\n",
"nsites": 84,
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"elements": [
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"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-N",
"density": 2.1177017356997196,
"density_atomic": 0.06569458396421775,
"volume": 1278.6442189169318,
"volume_molar": 9.16687555747383,
"formula_full": "B6 C36 Br6 N6 F30",
"formula_reduced": "BC6BrNF5",
"formula_anonymous": "ABCD5E6",
"energy": -570.44955941,
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"formation_energy": null,
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"band_gap": 3.8548,
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"is_magnetic": false,
"total_magnetization": 0.0003878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.667000Z",
"spacegroup": 15
},
{
"id": "mp-770872",
"created_at": "2022-09-04T14:39:35.579840Z",
"structure_string": "Li8 Cr8 O28\n1.0\n6.078954 0.000000 0.000000\n0.088032 7.635446 0.000000\n2.446727 0.029563 12.744955\nLi Cr O\n8 8 28\ndirect\n0.917302 0.193084 0.839969 Li\n0.385780 0.879458 0.844726 Li\n0.806145 0.567052 0.677592 Li\n0.229471 0.249780 0.583544 Li\n0.770529 0.750220 0.416456 Li\n0.193855 0.432948 0.322408 Li\n0.614220 0.120542 0.155274 Li\n0.082698 0.806916 0.160031 Li\n0.882346 0.647993 0.891605 Cr\n0.409247 0.275060 0.884208 Cr\n0.748680 0.056386 0.616028 Cr\n0.301719 0.670932 0.585273 Cr\n0.698281 0.329068 0.414727 Cr\n0.251320 0.943614 0.383972 Cr\n0.590753 0.724940 0.115792 Cr\n0.117654 0.352007 0.108395 Cr\n0.273055 0.418724 0.984720 O\n0.610313 0.165470 0.924780 O\n0.093572 0.766003 0.909817 O\n0.962684 0.471909 0.821722 O\n0.713717 0.761787 0.831292 O\n0.222766 0.133432 0.859141 O\n0.513509 0.390629 0.781953 O\n0.545591 0.997128 0.708296 O\n0.944776 0.145443 0.671748 O\n0.190714 0.802646 0.677657 O\n0.541346 0.598185 0.607057 O\n0.835962 0.882393 0.546309 O\n0.625991 0.212557 0.538900 O\n0.124740 0.506175 0.585423 O\n0.875260 0.493825 0.414577 O\n0.374009 0.787443 0.461100 O\n0.164038 0.117607 0.453691 O\n0.458654 0.401815 0.392943 O\n0.809286 0.197354 0.322343 O\n0.055224 0.854557 0.328252 O\n0.454409 0.002872 0.291704 O\n0.486491 0.609371 0.218047 O\n0.777234 0.866568 0.140859 O\n0.286283 0.238213 0.168708 O\n0.037316 0.528091 0.178278 O\n0.906428 0.233997 0.090183 O\n0.389687 0.834530 0.075220 O\n0.726945 0.581276 0.015280 O\n",
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"volume": 591.5637774707784,
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"formula_full": "Li8 Cr8 O28",
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"updated_at": "2021-11-28T01:34:24.667000Z",
"spacegroup": 2
},
{
"id": "mp-1380678",
"created_at": "2022-09-04T14:39:46.128918Z",
"structure_string": "Ba4 Ca2 Ti4 Cu2 F28\n1.0\n2.786196 7.182606 0.000000\n-2.786196 7.182606 0.000000\n0.000000 0.910611 15.231162\nBa Ca Ti Cu F\n4 2 4 2 28\ndirect\n0.736044 0.905428 0.123220 Ba\n0.905428 0.736044 0.623220 Ba\n0.263956 0.094572 0.876780 Ba\n0.094572 0.263956 0.376780 Ba\n0.428406 0.571594 0.250000 Ca\n0.571594 0.428406 0.750000 Ca\n0.852096 0.898326 0.376417 Ti\n0.147904 0.101674 0.623583 Ti\n0.898326 0.852096 0.876417 Ti\n0.101674 0.147904 0.123583 Ti\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.920199 0.084748 0.844156 F\n0.590105 0.106533 0.951064 F\n0.409895 0.893467 0.048936 F\n0.148650 0.359468 0.104627 F\n0.520486 0.379739 0.119056 F\n0.620261 0.479514 0.380944 F\n0.106533 0.590105 0.451064 F\n0.915252 0.079801 0.655844 F\n0.031995 0.647782 0.279493 F\n0.851350 0.640532 0.895373 F\n0.595643 0.169374 0.291331 F\n0.640532 0.851350 0.395373 F\n0.169374 0.595643 0.791331 F\n0.404357 0.830626 0.708669 F\n0.379739 0.520486 0.619056 F\n0.968005 0.352218 0.720507 F\n0.268617 0.914253 0.519801 F\n0.079801 0.915252 0.155844 F\n0.731383 0.085747 0.480199 F\n0.914253 0.268617 0.019801 F\n0.893467 0.409895 0.548936 F\n0.830626 0.404357 0.208669 F\n0.647782 0.031995 0.779493 F\n0.085747 0.731383 0.980199 F\n0.479514 0.620261 0.880944 F\n0.084748 0.920199 0.344156 F\n0.352218 0.968005 0.220507 F\n0.359468 0.148650 0.604627 F\n",
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}
]
}