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{
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{
"id": "mp-778045",
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"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n6.007312 0.000000 0.000000\n1.923001 9.536398 0.000000\n1.769416 3.857471 8.799061\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.046940 0.465766 0.815317 Li\n0.042910 0.964689 0.311406 Li\n0.456091 0.034320 0.187704 Li\n0.542625 0.466767 0.312259 Li\n0.455088 0.533964 0.687140 Li\n0.544349 0.966287 0.814068 Li\n0.954313 0.035475 0.685480 Li\n0.955952 0.534493 0.188512 Li\n0.314884 0.294602 0.623261 Mn\n0.685893 0.205339 0.877866 Mn\n0.814144 0.794242 0.622934 Mn\n0.182163 0.202746 0.372277 Fe\n0.316833 0.791127 0.122396 Fe\n0.182208 0.707100 0.871751 Fe\n0.817290 0.295940 0.129420 Fe\n0.681073 0.707961 0.368956 Fe\n0.333202 0.368252 0.041655 B\n0.169399 0.130727 0.964861 B\n0.164837 0.634462 0.459775 B\n0.333927 0.867014 0.539183 B\n0.665685 0.132816 0.459641 B\n0.830833 0.368445 0.537091 B\n0.837846 0.866076 0.037568 B\n0.667810 0.631369 0.962208 B\n0.180868 0.011650 0.106622 O\n0.010804 0.247414 0.561173 O\n0.016139 0.743750 0.063738 O\n0.159019 0.365316 0.158492 O\n0.175454 0.518250 0.603247 O\n0.512813 0.247286 0.068429 O\n0.165944 0.864568 0.658870 O\n0.339546 0.134167 0.846506 O\n0.338334 0.638661 0.342627 O\n0.485829 0.253329 0.431637 O\n0.323961 0.486345 0.899178 O\n0.318777 0.986333 0.398230 O\n0.675444 0.016527 0.603345 O\n0.678561 0.512676 0.103970 O\n0.511931 0.745667 0.561194 O\n0.660069 0.365311 0.655131 O\n0.667271 0.865187 0.155713 O\n0.839142 0.133681 0.342987 O\n0.486663 0.752410 0.938433 O\n0.819078 0.486933 0.395416 O\n0.838911 0.635198 0.844984 O\n0.989843 0.252297 0.940121 O\n0.983217 0.754364 0.432172 O\n0.826090 0.982702 0.895052 O\n",
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"volume": 504.08164610821325,
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"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
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"spacegroup": 1
},
{
"id": "mp-1234455",
"created_at": "2022-09-04T14:39:45.841801Z",
"structure_string": "Mg1 Co5 P8 O28\n1.0\n7.802703 -0.079436 0.182962\n-0.610492 7.777164 -0.269311\n0.275111 -3.123515 10.069487\nMg Co P O\n1 5 8 28\ndirect\n0.887583 0.207398 0.172146 Mg\n0.267523 0.863742 0.599484 Co\n0.239527 0.836884 0.067476 Co\n0.499465 0.508155 0.996883 Co\n0.741638 0.168932 0.918096 Co\n0.722592 0.143154 0.408214 Co\n0.183776 0.216486 0.031058 P\n0.163902 0.183368 0.316719 P\n0.299816 0.566121 0.756962 P\n0.466773 0.757506 0.310542 P\n0.520100 0.250669 0.690972 P\n0.665505 0.429613 0.241183 P\n0.857346 0.808528 0.692726 P\n0.843543 0.789693 0.974364 P\n0.005153 0.769313 0.046196 O\n0.963445 0.139666 0.326352 O\n0.127224 0.466223 0.743203 O\n0.163331 0.281086 0.194958 O\n0.292630 0.363528 0.993956 O\n0.250418 0.308839 0.436134 O\n0.329972 0.714960 0.689418 O\n0.318497 0.793402 0.413887 O\n0.357406 0.656130 0.908459 O\n0.371682 0.102752 0.659938 O\n0.260882 0.030551 0.984430 O\n0.404232 0.704055 0.163273 O\n0.247435 0.003140 0.244216 O\n0.453436 0.437169 0.689685 O\n0.534943 0.571910 0.321147 O\n0.747043 0.969927 0.748152 O\n0.583760 0.294079 0.836415 O\n0.772564 0.978286 0.034878 O\n0.617635 0.898249 0.338677 O\n0.614918 0.358544 0.088423 O\n0.671195 0.213571 0.592554 O\n0.638803 0.259284 0.286850 O\n0.774412 0.643984 0.589459 O\n0.706315 0.639919 0.978554 O\n0.907352 0.756579 0.823720 O\n0.854372 0.490307 0.249948 O\n0.031988 0.868273 0.636996 O\n0.997009 0.214357 0.990802 O\n",
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"elements": [
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],
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"formula_full": "Mg1 Co5 P8 O28",
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},
{
"id": "mp-1223921",
"created_at": "2022-09-04T14:39:45.990347Z",
"structure_string": "K2 V1 Co6 Cu2 As5 O24\n1.0\n6.935472 0.000000 0.000000\n-2.469765 8.590822 0.000000\n-2.475565 -1.102904 8.522246\nK V Co Cu As O\n2 1 6 2 5 24\ndirect\n0.249793 0.985787 0.014011 K\n0.749811 0.013489 0.986298 K\n0.372398 0.645937 0.878182 V\n0.129592 0.377509 0.061013 Co\n0.368976 0.940575 0.622577 Co\n0.870281 0.622907 0.940553 Co\n0.629928 0.059786 0.377861 Co\n0.249575 0.256472 0.742670 Co\n0.751304 0.741123 0.257772 Co\n0.249962 0.501524 0.497162 Cu\n0.750076 0.497357 0.502929 Cu\n0.749803 0.285663 0.714431 As\n0.250586 0.715090 0.285992 As\n0.127685 0.122323 0.352739 As\n0.627761 0.352627 0.122659 As\n0.871915 0.877291 0.647027 As\n0.818910 0.406602 0.028864 O\n0.680500 0.971234 0.593053 O\n0.175559 0.592921 0.971157 O\n0.319778 0.028472 0.406928 O\n0.382052 0.330833 0.989572 O\n0.117856 0.010160 0.669989 O\n0.622467 0.672165 0.012622 O\n0.881894 0.990664 0.330206 O\n0.975831 0.250521 0.825891 O\n0.523900 0.174100 0.749735 O\n0.025247 0.751100 0.174626 O\n0.476389 0.826269 0.249814 O\n0.625358 0.174467 0.184379 O\n0.874102 0.815664 0.825217 O\n0.375413 0.824665 0.812998 O\n0.126302 0.184463 0.174570 O\n0.236310 0.515848 0.276248 O\n0.264774 0.724216 0.485230 O\n0.763994 0.484902 0.724257 O\n0.736608 0.276417 0.515330 O\n0.185960 0.275657 0.499802 O\n0.311570 0.498855 0.719996 O\n0.814142 0.723868 0.499412 O\n0.685640 0.500478 0.276226 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.475119240348486,
"density_atomic": 0.0787762279725013,
"volume": 507.7673941682374,
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"formula_full": "K2 V1 Co6 Cu2 As5 O24",
"formula_reduced": "K2VCo6Cu2As5O24",
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"energy": -271.16944009,
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"updated_at": "2021-11-28T01:34:40.794000Z",
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},
{
"id": "mp-1218961",
"created_at": "2022-09-04T14:39:45.984374Z",
"structure_string": "Sn2 Pb2 S4\n1.0\n-2.945703 2.943532 -0.321647\n2.998687 2.974636 -0.184007\n0.050524 0.019077 -17.070937\nSn Pb S\n2 2 4\ndirect\n0.325115 0.613286 0.244360 Sn\n0.223584 0.865594 0.587745 Sn\n0.670552 0.382978 0.759121 Pb\n0.776805 0.109040 0.413836 Pb\n0.716132 0.446317 0.600937 S\n0.284076 0.578405 0.397298 S\n0.173278 0.901362 0.741706 S\n0.830459 0.103016 0.254998 S\n",
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],
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"volume": 300.25508514454515,
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"formula_full": "Sn2 Pb2 S4",
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{
"id": "mp-995220",
"created_at": "2022-09-04T14:39:45.987952Z",
"structure_string": "H28 C14 O7\n1.0\n4.548853 0.000000 0.000000\n0.791231 5.292688 0.000000\n0.853215 0.990024 19.151038\nH C O\n28 14 7\ndirect\n0.727207 0.078769 0.407777 H\n0.555922 0.186033 0.526758 H\n0.160216 0.770347 0.120115 H\n0.128801 0.920606 0.716583 H\n0.877912 0.155833 0.627457 H\n0.118229 0.016193 0.393980 H\n0.823844 0.752171 0.739383 H\n0.809500 0.869069 0.162565 H\n0.769215 0.495677 0.457213 H\n0.438368 0.507243 0.682938 H\n0.203795 0.053537 0.830171 H\n0.555292 0.003815 0.644948 H\n0.162218 0.427943 0.450810 H\n0.687488 0.695424 0.058976 H\n0.534486 0.956517 0.876268 H\n0.365159 0.612259 0.357397 H\n0.988749 0.964007 0.938841 H\n0.273528 0.974968 0.998839 H\n0.064239 0.858077 0.263878 H\n0.418224 0.700516 0.234019 H\n0.648736 0.454096 0.125368 H\n0.726345 0.382034 0.979530 H\n0.718144 0.366414 0.842092 H\n0.642166 0.203200 0.767784 H\n0.139611 0.344808 0.715792 H\n0.741062 0.126762 0.043210 H\n0.590689 0.851412 0.524229 H\n0.350521 0.326558 0.315251 H\n0.769671 0.992320 0.614665 C\n0.879181 0.251310 0.012739 C\n0.941023 0.113033 0.427879 C\n0.375800 0.124906 0.859459 C\n0.247483 0.515086 0.720950 C\n0.539407 0.304329 0.813352 C\n0.956180 0.397203 0.426206 C\n0.194738 0.670159 0.254994 C\n0.964559 0.700492 0.146598 C\n0.104147 0.093746 0.966867 C\n0.228755 0.518058 0.323731 C\n0.707969 0.008240 0.537628 C\n0.027027 0.752017 0.705299 C\n0.812480 0.558337 0.096368 C\n0.025183 0.388614 0.058824 O\n0.941750 0.509644 0.356951 O\n0.347108 0.527853 0.789849 O\n0.956011 0.761606 0.633660 O\n0.980890 0.003915 0.497296 O\n0.049595 0.541100 0.206576 O\n0.242085 0.255632 0.917951 O\n",
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"formula_full": "H28 C14 O7",
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{
"id": "mp-1221116",
"created_at": "2022-09-04T14:39:46.006818Z",
"structure_string": "Na4 Co4 P8 H4 O28\n1.0\n-6.605357 -0.033124 -0.224909\n-0.585238 6.197016 -2.600941\n0.611312 -6.131510 -10.553766\nNa Co P H O\n4 4 8 4 28\ndirect\n0.618097 0.371493 0.118489 Na\n0.618042 0.871488 0.618459 Na\n0.337443 0.108092 0.343916 Na\n0.337512 0.608162 0.843980 Na\n0.149179 0.256733 0.640573 Co\n0.851649 0.740717 0.356442 Co\n0.149164 0.756679 0.140539 Co\n0.851642 0.240503 0.856325 Co\n0.118348 0.219002 0.081025 P\n0.118468 0.719011 0.581038 P\n0.880073 0.281863 0.418830 P\n0.880027 0.781852 0.918826 P\n0.643475 0.847632 0.130790 P\n0.643475 0.347765 0.630795 P\n0.356121 0.651214 0.369215 P\n0.356130 0.151165 0.869241 P\n0.287599 0.416131 0.216167 H\n0.287733 0.916038 0.716216 H\n0.712295 0.089124 0.285842 H\n0.712331 0.589209 0.785842 H\n0.209108 0.417406 0.135542 O\n0.209309 0.917341 0.635546 O\n0.792085 0.082816 0.362471 O\n0.791977 0.582857 0.862452 O\n0.590265 0.060330 0.190886 O\n0.590223 0.560460 0.690846 O\n0.403114 0.438957 0.307007 O\n0.403277 0.938884 0.807072 O\n0.829837 0.738533 0.184055 O\n0.829892 0.238781 0.684083 O\n0.174063 0.766682 0.315587 O\n0.173996 0.266470 0.815543 O\n0.113497 0.072136 0.164148 O\n0.113432 0.572150 0.664153 O\n0.889974 0.429397 0.336956 O\n0.890028 0.929355 0.836934 O\n0.466168 0.717474 0.115166 O\n0.466250 0.217513 0.615215 O\n0.536072 0.777703 0.388072 O\n0.535978 0.277784 0.888077 O\n0.712935 0.882258 0.008869 O\n0.712948 0.382247 0.508850 O\n0.284626 0.616048 0.490517 O\n0.284575 0.116035 0.990544 O\n0.921846 0.277303 0.021793 O\n0.921964 0.777454 0.521838 O\n0.076695 0.219340 0.477128 O\n0.076664 0.719410 0.977100 O\n",
"nsites": 48,
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"formula_full": "Na4 Co4 P8 H4 O28",
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{
"id": "mp-756128",
"created_at": "2022-09-04T14:39:46.019039Z",
"structure_string": "Li4 Cr6 Co2 O16\n1.0\n5.164476 0.000000 0.000000\n1.600757 5.629723 0.000000\n2.351730 2.357515 10.027503\nLi Cr Co O\n4 6 2 16\ndirect\n0.003446 0.237455 0.495616 Li\n0.001339 0.622883 0.251114 Li\n0.999662 0.995863 0.005366 Li\n0.992281 0.397485 0.751446 Li\n0.500086 0.312754 0.126410 Cr\n0.509160 0.058676 0.623678 Cr\n0.504605 0.937944 0.372296 Cr\n0.492565 0.564740 0.622351 Cr\n0.503545 0.185734 0.874840 Cr\n0.493680 0.688222 0.877353 Cr\n0.496429 0.439770 0.374739 Co\n0.500046 0.812261 0.126314 Co\n0.298366 0.133523 0.056930 O\n0.290071 0.283330 0.312947 O\n0.288779 0.657324 0.065727 O\n0.288179 0.033199 0.809305 O\n0.288992 0.386932 0.554070 O\n0.298356 0.763824 0.302310 O\n0.302298 0.907753 0.555767 O\n0.294269 0.504950 0.808794 O\n0.696883 0.490379 0.199822 O\n0.705495 0.116127 0.443062 O\n0.707824 0.591688 0.434819 O\n0.713204 0.967057 0.185179 O\n0.716646 0.228293 0.689581 O\n0.698936 0.728402 0.693405 O\n0.711220 0.344284 0.938998 O\n0.702072 0.858954 0.948722 O\n",
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{
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.099906 0.000000 0.000000\n-1.704657 4.837413 0.000000\n-0.328375 -0.335189 11.633781\nLi Mn Co O\n9 2 5 16\ndirect\n0.003982 0.501803 0.125333 Li\n0.499854 0.496898 0.246249 Li\n0.006508 0.503972 0.370948 Li\n0.498828 0.498942 0.502785 Li\n0.000757 0.500552 0.626760 Li\n0.503654 0.502522 0.748367 Li\n0.992518 0.494827 0.877552 Li\n0.495214 0.501823 0.002353 Li\n0.498174 0.000859 0.124513 Li\n0.998532 0.995151 0.004158 Mn\n0.004208 0.003889 0.497306 Mn\n0.002778 0.009378 0.246044 Co\n0.504486 0.004134 0.365121 Co\n0.500917 0.000285 0.627717 Co\n0.993645 0.990426 0.750229 Co\n0.493617 0.993200 0.883634 Co\n0.234814 0.771042 0.998378 O\n0.783991 0.776031 0.126969 O\n0.244930 0.784840 0.255376 O\n0.776687 0.783231 0.366275 O\n0.256992 0.778467 0.502989 O\n0.750127 0.755843 0.631737 O\n0.261302 0.772992 0.753125 O\n0.758573 0.764344 0.882180 O\n0.773973 0.222865 0.251359 O\n0.252081 0.243736 0.360689 O\n0.746277 0.224237 0.495754 O\n0.232922 0.229085 0.624146 O\n0.736205 0.227362 0.746802 O\n0.222626 0.219255 0.884345 O\n0.750747 0.219934 0.994547 O\n0.220078 0.228075 0.126257 O\n",
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{
"id": "mp-685217",
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"structure_string": "Na8 Ga42 O67\n1.0\n-5.979953 0.000000 0.000000\n2.973844 11.910199 0.000000\n-0.029277 -2.924389 -20.501543\nNa Ga O\n8 42 67\ndirect\n0.993275 0.960369 0.159969 Na\n0.316554 0.482434 0.216625 Na\n0.767151 0.472841 0.488062 Na\n0.032301 0.049743 0.840513 Na\n0.908604 0.414067 0.308474 Na\n0.365675 0.499838 0.005493 Na\n0.307547 0.496598 0.607748 Na\n0.823587 0.587325 0.310410 Na\n0.005676 0.993461 0.998392 Ga\n0.402936 0.778534 0.150841 Ga\n0.146333 0.782806 0.018040 Ga\n0.651114 0.787826 0.017357 Ga\n0.526452 0.039785 0.088904 Ga\n0.657348 0.297735 0.106152 Ga\n0.864232 0.706165 0.143868 Ga\n0.914068 0.796780 0.403741 Ga\n0.651823 0.784545 0.276632 Ga\n0.169730 0.786331 0.276602 Ga\n0.506939 0.989285 0.248480 Ga\n0.031121 0.046672 0.338455 Ga\n0.857559 0.205813 0.224869 Ga\n0.351357 0.215158 0.228667 Ga\n0.115281 0.218892 0.102273 Ga\n0.205253 0.348734 0.369584 Ga\n0.344417 0.653278 0.391947 Ga\n0.402798 0.790740 0.651769 Ga\n0.155978 0.781552 0.527891 Ga\n0.654214 0.782448 0.528267 Ga\n0.010124 0.000372 0.503627 Ga\n0.485878 0.948441 0.415245 Ga\n0.534855 0.049256 0.587020 Ga\n0.372597 0.213023 0.479398 Ga\n0.871240 0.213211 0.476942 Ga\n0.610109 0.201337 0.352643 Ga\n0.685480 0.349255 0.613971 Ga\n0.832788 0.646754 0.637945 Ga\n0.887808 0.763632 0.891432 Ga\n0.649613 0.779243 0.775181 Ga\n0.142191 0.776624 0.775416 Ga\n0.984148 0.954802 0.666176 Ga\n0.868679 0.222075 0.727746 Ga\n0.116890 0.215526 0.603535 Ga\n0.371328 0.224097 0.727744 Ga\n0.180932 0.348254 0.859386 Ga\n0.325072 0.636353 0.887791 Ga\n0.482818 0.951758 0.909974 Ga\n0.509748 0.007976 0.749943 Ga\n0.358821 0.212023 0.972258 Ga\n0.867387 0.217885 0.972341 Ga\n0.616317 0.219618 0.844016 Ga\n0.157384 0.299804 0.028998 O\n0.452917 0.881080 0.077809 O\n0.556934 0.098141 0.183352 O\n0.302861 0.107880 0.059342 O\n0.814364 0.114123 0.060705 O\n0.637433 0.279492 0.275632 O\n0.412620 0.316276 0.156940 O\n0.913282 0.315566 0.159007 O\n0.652771 0.303557 0.020379 O\n0.864935 0.691924 0.231787 O\n0.595490 0.689407 0.100361 O\n0.121088 0.698150 0.100780 O\n0.953848 0.884868 0.325823 O\n0.673739 0.878283 0.207411 O\n0.234335 0.880175 0.208434 O\n0.948895 0.884149 0.059326 O\n0.062496 0.104717 0.429202 O\n0.792666 0.097888 0.298058 O\n0.320252 0.098833 0.299380 O\n0.078956 0.139600 0.180048 O\n0.157782 0.290795 0.523401 O\n0.903166 0.299795 0.400365 O\n0.439192 0.303090 0.404901 O\n0.155389 0.304565 0.278173 O\n0.228515 0.501642 0.363910 O\n0.367854 0.701815 0.479479 O\n0.120702 0.713469 0.355154 O\n0.629588 0.703409 0.353736 O\n0.363165 0.689679 0.232870 O\n0.451496 0.884988 0.570832 O\n0.196278 0.900775 0.453840 O\n0.727471 0.898878 0.452895 O\n0.466644 0.896574 0.324946 O\n0.562665 0.106498 0.672803 O\n0.297464 0.101579 0.544576 O\n0.823850 0.101443 0.543922 O\n0.566323 0.111324 0.425600 O\n0.660246 0.305157 0.768605 O\n0.397346 0.301232 0.647299 O\n0.923475 0.303172 0.648159 O\n0.661885 0.291970 0.521760 O\n0.727655 0.497731 0.600158 O\n0.856382 0.695984 0.724756 O\n0.596600 0.701711 0.600954 O\n0.122268 0.697926 0.599831 O\n0.870938 0.710309 0.477192 O\n0.938248 0.860350 0.821725 O\n0.689959 0.899516 0.699925 O\n0.223290 0.899613 0.699033 O\n0.957191 0.895632 0.570141 O\n0.058012 0.110017 0.947415 O\n0.781089 0.113046 0.789306 O\n0.343776 0.113877 0.788336 O\n0.064189 0.115930 0.671267 O\n0.895876 0.290332 0.896941 O\n0.400932 0.285178 0.897023 O\n0.157721 0.304773 0.769477 O\n0.283765 0.492306 0.899585 O\n0.359866 0.700259 0.980328 O\n0.106314 0.691165 0.848580 O\n0.596792 0.697958 0.849571 O\n0.364792 0.713047 0.726047 O\n0.202083 0.899238 0.952562 O\n0.712597 0.901843 0.952980 O\n0.455320 0.900669 0.818665 O\n0.564002 0.113289 0.930913 O\n0.856933 0.703660 0.972033 O\n",
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}
]
}