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{
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{
"id": "mp-685043",
"created_at": "2022-09-04T14:46:58.081519Z",
"structure_string": "B18 Br18\n1.0\n9.944692 0.000000 0.000000\n0.744643 9.989999 0.000000\n0.607678 0.431889 10.063842\nB Br\n18 18\ndirect\n0.871244 0.734610 0.741628 B\n0.799760 0.789411 0.591537 B\n0.790489 0.590615 0.798792 B\n0.740168 0.871444 0.736254 B\n0.733603 0.743053 0.869473 B\n0.760673 0.623420 0.630362 B\n0.622806 0.632702 0.759238 B\n0.628819 0.760681 0.624491 B\n0.586887 0.803226 0.789650 B\n0.407283 0.202249 0.210487 B\n0.367957 0.239848 0.376408 B\n0.368454 0.371177 0.242197 B\n0.237931 0.376928 0.376840 B\n0.257837 0.129933 0.265663 B\n0.259650 0.262533 0.134134 B\n0.197402 0.411037 0.211015 B\n0.196877 0.210543 0.411654 B\n0.122811 0.261194 0.261358 B\n0.882281 0.863060 0.433578 Br\n0.935691 0.237064 0.235776 Br\n0.865262 0.430898 0.881395 Br\n0.794594 0.486260 0.503444 Br\n0.764614 0.058366 0.755638 Br\n0.749676 0.768350 0.055830 Br\n0.569707 0.119023 0.133982 Br\n0.501852 0.795033 0.489034 Br\n0.486492 0.507773 0.794792 Br\n0.500541 0.500709 0.202680 Br\n0.497797 0.204675 0.510132 Br\n0.425701 0.888391 0.863894 Br\n0.241550 0.244378 0.946158 Br\n0.236793 0.941894 0.244318 Br\n0.207253 0.510845 0.507487 Br\n0.059316 0.752550 0.768574 Br\n0.115013 0.136012 0.569741 Br\n0.116016 0.570816 0.134566 Br\n",
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"updated_at": "2021-11-28T01:37:49.698000Z",
"spacegroup": 1
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{
"id": "mp-1221884",
"created_at": "2022-09-04T14:46:58.143076Z",
"structure_string": "Mo13 O33\n1.0\n3.906442 0.000000 0.000000\n-1.950772 11.203177 0.000000\n-1.941189 -1.308665 14.848666\nMo O\n13 33\ndirect\n0.017375 0.941833 0.116958 Mo\n0.972676 0.054974 0.880380 Mo\n0.746201 0.714039 0.787373 Mo\n0.254894 0.285657 0.212980 Mo\n0.877163 0.138710 0.632964 Mo\n0.122713 0.859374 0.365619 Mo\n0.902205 0.525801 0.269582 Mo\n0.103291 0.473903 0.731341 Mo\n0.683297 0.808417 0.542195 Mo\n0.313238 0.189638 0.457138 Mo\n0.818297 0.609866 0.026577 Mo\n0.178918 0.384160 0.972914 Mo\n0.751932 0.499330 0.500023 Mo\n0.620671 0.842406 0.398408 O\n0.375812 0.157152 0.599554 O\n0.689189 0.753268 0.652138 O\n0.309278 0.247918 0.348300 O\n0.542035 0.953862 0.129413 O\n0.462479 0.043956 0.873826 O\n0.786292 0.334807 0.228316 O\n0.215351 0.665084 0.771238 O\n0.554302 0.629044 0.483894 O\n0.437095 0.371100 0.515515 O\n0.847781 0.869158 0.823682 O\n0.154624 0.130738 0.177265 O\n0.938713 0.107001 0.748111 O\n0.064988 0.899078 0.249063 O\n0.929010 0.783821 0.075865 O\n0.073957 0.219163 0.926064 O\n0.630012 0.525352 0.736656 O\n0.373796 0.475074 0.264222 O\n0.772308 0.975288 0.581567 O\n0.219431 0.026448 0.415643 O\n0.858093 0.568569 0.146760 O\n0.145190 0.433400 0.852799 O\n0.003124 0.000690 0.005921 O\n0.991962 0.324173 0.678885 O\n0.006164 0.677739 0.319359 O\n0.938564 0.466367 0.400448 O\n0.069603 0.533518 0.599697 O\n0.783653 0.660553 0.909091 O\n0.218848 0.341170 0.092494 O\n0.841226 0.191246 0.495075 O\n0.154712 0.809377 0.505481 O\n0.704998 0.427457 0.981256 O\n0.294137 0.570320 0.017952 O\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.5361396781755055,
"density_atomic": 0.07078607225753895,
"volume": 649.8453513939792,
"volume_molar": 8.507522126796099,
"formula_full": "Mo13 O33",
"formula_reduced": "Mo13O33",
"formula_anonymous": "A13B33",
"energy": -392.2095361499999,
"energy_per_atom": -8.526294264130433,
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"updated_at": "2021-11-28T01:37:43.742000Z",
"spacegroup": 1
},
{
"id": "mp-1177932",
"created_at": "2022-09-04T14:46:58.257915Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.846826 0.000000 0.000000\n-2.281697 10.666216 0.000000\n-2.265295 -2.315269 10.420665\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.176965 0.767903 0.906076 Li\n0.173582 0.268379 0.408115 Li\n0.823295 0.342352 0.980171 Li\n0.825565 0.843184 0.483191 Li\n0.213503 0.114415 0.615039 Mn\n0.785689 0.134321 0.135129 Mn\n0.215998 0.613941 0.114358 V\n0.786263 0.636271 0.636718 V\n0.399776 0.849857 0.669178 P\n0.211055 0.436202 0.649785 P\n0.214429 0.937226 0.152599 P\n0.599420 0.578446 0.898469 P\n0.400174 0.348987 0.171149 P\n0.788377 0.099735 0.811070 P\n0.786659 0.598364 0.314922 P\n0.600311 0.080798 0.403321 P\n0.190840 0.760506 0.723733 O\n0.244230 0.918534 0.576984 O\n0.395881 0.640794 0.964302 O\n0.057355 0.089593 0.760509 O\n0.050087 0.587249 0.262801 O\n0.126714 0.293361 0.591475 O\n0.132527 0.793250 0.096231 O\n0.597557 0.954603 0.797010 O\n0.404026 0.450254 0.796028 O\n0.402485 0.952916 0.298044 O\n0.398183 0.510167 0.574868 O\n0.609103 0.785759 0.609897 O\n0.184299 0.257920 0.222013 O\n0.250572 0.423025 0.081787 O\n0.753884 0.669181 0.826582 O\n0.813561 0.527759 0.989522 O\n0.391827 0.140421 0.468985 O\n0.600562 0.174566 0.737382 O\n0.600842 0.674235 0.241664 O\n0.595869 0.451476 0.299532 O\n0.875143 0.157762 0.954089 O\n0.866592 0.654854 0.458623 O\n0.401254 0.010514 0.076437 O\n0.949324 0.488581 0.664247 O\n0.943090 0.986736 0.159752 O\n0.603042 0.282189 0.108348 O\n0.749370 0.172515 0.332264 O\n0.810723 0.026480 0.492020 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.88293676068507,
"density_atomic": 0.08167505558660863,
"volume": 538.7201720767999,
"volume_molar": 7.3732925147679795,
"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -342.67960154,
"energy_per_atom": -7.788172762272728,
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"updated_at": "2021-11-28T01:37:48.316000Z",
"spacegroup": 1
},
{
"id": "mp-780392",
"created_at": "2022-09-04T14:46:58.279344Z",
"structure_string": "Li10 Cu2 P4 O16\n1.0\n5.338007 0.000000 0.000000\n0.009716 6.215002 0.000000\n0.032141 0.021110 9.955601\nLi Cu P O\n10 2 4 16\ndirect\n0.844806 0.000016 0.755172 Li\n0.673468 0.754944 0.505108 Li\n0.671672 0.751905 0.003553 Li\n0.327655 0.746665 0.754484 Li\n0.326529 0.749772 0.254652 Li\n0.155023 0.499574 0.003637 Li\n0.156288 0.500159 0.505229 Li\n0.326903 0.250490 0.254984 Li\n0.326268 0.253208 0.754048 Li\n0.673942 0.246454 0.505983 Li\n0.825815 0.002233 0.253702 Cu\n0.664726 0.244378 0.002590 Cu\n0.178131 0.995654 0.997972 P\n0.178687 0.999925 0.503239 P\n0.826252 0.501816 0.747525 P\n0.828340 0.502947 0.253127 P\n0.193265 0.000012 0.346404 O\n0.901113 0.000051 0.551860 O\n0.186325 0.000105 0.841942 O\n0.898789 0.984218 0.043924 O\n0.314075 0.793109 0.555717 O\n0.317846 0.792749 0.051751 O\n0.687529 0.705201 0.802070 O\n0.682326 0.703261 0.307577 O\n0.827046 0.509556 0.096536 O\n0.103827 0.500960 0.303166 O\n0.822597 0.503804 0.591248 O\n0.101458 0.499858 0.799864 O\n0.684078 0.300824 0.306122 O\n0.686687 0.292485 0.793656 O\n0.313432 0.206691 0.555119 O\n0.295103 0.206976 0.055449 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.8978487734051335,
"density_atomic": 0.09688623598573486,
"volume": 330.2842728322272,
"volume_molar": 6.215682443155988,
"formula_full": "Li10 Cu2 P4 O16",
"formula_reduced": "Li5Cu(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -208.85336202,
"energy_per_atom": -6.526667563125,
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"updated_at": "2021-11-28T01:37:50.685000Z",
"spacegroup": 1
},
{
"id": "mp-684785",
"created_at": "2022-09-04T14:46:58.289962Z",
"structure_string": "Ba2 Yb2 Al4 Si4 N10 O4\n1.0\n6.069501 0.000000 0.000000\n-2.769756 6.992467 0.000000\n-0.507642 -0.560745 8.077177\nBa Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.350185 0.592647 0.752020 Ba\n0.696629 0.338471 0.193507 Ba\n0.334673 0.748765 0.388866 Yb\n0.770793 0.414694 0.787042 Yb\n0.730337 0.916399 0.067808 Al\n0.152384 0.290122 0.029028 Al\n0.099555 0.763086 0.065013 Al\n0.800332 0.693258 0.467990 Al\n0.377525 0.019149 0.704275 Si\n0.771436 0.085300 0.471602 Si\n0.319639 0.269994 0.439158 Si\n0.877087 0.950054 0.782888 Si\n0.700917 0.876409 0.590163 N\n0.842513 0.756327 0.901776 N\n0.131753 0.074868 0.688525 N\n0.083935 0.202736 0.576109 N\n0.846187 0.123602 0.923093 N\n0.025761 0.969679 0.187718 N\n0.993728 0.795642 0.286865 N\n0.520136 0.162111 0.543634 N\n0.486068 0.504814 0.426513 N\n0.186401 0.172331 0.238277 N\n0.429721 0.353246 0.941509 O\n0.424991 0.837991 0.108141 O\n0.063895 0.504528 0.018551 O\n0.983420 0.583775 0.561129 O\n",
"nsites": 26,
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"elements": [
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"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.062326091688118,
"density_atomic": 0.0758455902135478,
"volume": 342.80173609033096,
"volume_molar": 7.940001182724405,
"formula_full": "Ba2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "BaYbAl2Si2N5O2",
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"energy": -183.40271086,
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"updated_at": "2021-11-28T01:37:47.313000Z",
"spacegroup": 1
},
{
"id": "mp-1214286",
"created_at": "2022-09-04T14:46:58.422643Z",
"structure_string": "Ca5 Si6 W5 O17\n1.0\n6.914493 -0.007415 1.351139\n2.870571 6.216403 0.143156\n0.006801 0.026092 11.986418\nCa Si W O\n5 6 5 17\ndirect\n0.631965 0.082880 0.957029 Ca\n0.180651 0.056468 0.798438 Ca\n0.681247 0.574915 0.827701 Ca\n0.134029 0.605962 0.999971 Ca\n0.312668 0.242926 0.510873 Ca\n0.259887 0.516503 0.717808 Si\n0.684815 0.090151 0.706496 Si\n0.119448 0.860901 0.538734 Si\n0.639664 0.570380 0.081439 Si\n0.221411 0.806726 0.253583 Si\n0.060880 0.145893 0.070943 Si\n0.687842 0.833847 0.381493 W\n0.822282 0.525518 0.560414 W\n0.525734 0.157280 0.219045 W\n0.072233 0.424372 0.306928 W\n0.716401 0.304876 0.383801 W\n0.218695 0.997687 0.594902 O\n0.476150 0.286855 0.664806 O\n0.173381 0.838026 0.395622 O\n0.857055 0.958260 0.588695 O\n0.124846 0.657955 0.202196 O\n0.520460 0.474553 0.008118 O\n0.211730 0.615066 0.589695 O\n0.584756 0.940963 0.782073 O\n0.481136 0.701951 0.202858 O\n0.124151 0.038494 0.193586 O\n0.846398 0.372190 0.119677 O\n0.243165 0.213787 0.999086 O\n0.307036 0.663841 0.801922 O\n0.790601 0.189285 0.786250 O\n0.736776 0.717669 0.001702 O\n0.074636 0.441695 0.775647 O\n0.005470 0.993125 0.992667 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Si",
"W",
"O"
],
"chemical_system": "Ca-O-Si-W",
"density": 5.025511037698233,
"density_atomic": 0.06401690019488374,
"volume": 515.4888771486842,
"volume_molar": 9.407110843647647,
"formula_full": "Ca5 Si6 W5 O17",
"formula_reduced": "Ca5Si6W5O17",
"formula_anonymous": "A5B5C6D17",
"energy": -257.02225395,
"energy_per_atom": -7.788553149999999,
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"updated_at": "2021-11-28T01:37:50.122000Z",
"spacegroup": 1
},
{
"id": "mp-1176983",
"created_at": "2022-09-04T14:46:58.409382Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.591489 0.000000 0.000000\n-0.095094 8.778950 0.000000\n-0.213644 -0.056502 12.045675\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.065215 0.486994 0.347481 Li\n0.079214 0.913434 0.690426 Li\n0.180808 0.220336 0.178189 Li\n0.320107 0.721998 0.322402 Li\n0.419828 0.412878 0.809364 Li\n0.434951 0.989172 0.153695 Li\n0.565109 0.014183 0.846646 Li\n0.580517 0.585954 0.191301 Li\n0.680075 0.278987 0.678058 Li\n0.820198 0.780103 0.821981 Li\n0.920782 0.085949 0.309802 Li\n0.934697 0.513082 0.652590 Li\n0.252982 0.035336 0.391428 Mn\n0.752275 0.027434 0.107353 Mn\n0.243340 0.973141 0.895656 V\n0.245248 0.534529 0.108734 V\n0.254464 0.471844 0.605174 V\n0.744742 0.965861 0.608249 V\n0.745390 0.528042 0.395006 V\n0.755411 0.464490 0.890662 V\n0.040423 0.751132 0.490810 P\n0.113685 0.617304 0.847521 P\n0.116854 0.887425 0.147952 P\n0.384963 0.116798 0.650812 P\n0.385682 0.389135 0.353154 P\n0.458628 0.252404 0.009612 P\n0.541843 0.750287 0.989431 P\n0.614796 0.610297 0.647195 P\n0.613520 0.881297 0.347290 P\n0.884813 0.110467 0.853090 P\n0.885478 0.380928 0.151588 P\n0.957978 0.249995 0.509570 P\n0.052122 0.110428 0.897461 O\n0.046384 0.129050 0.445181 O\n0.054547 0.335306 0.600392 O\n0.057496 0.420153 0.189534 O\n0.097953 0.639337 0.582096 O\n0.124136 0.793701 0.830191 O\n0.139085 0.579288 0.970002 O\n0.130367 0.006225 0.248248 O\n0.175096 0.730042 0.188270 O\n0.186570 0.821883 0.434707 O\n0.229512 0.528746 0.775348 O\n0.237649 0.950142 0.063053 O\n0.265325 0.449104 0.438542 O\n0.269402 0.028018 0.723523 O\n0.312954 0.324771 0.064506 O\n0.327493 0.230305 0.311993 O\n0.362161 0.079840 0.526961 O\n0.372287 0.505816 0.254343 O\n0.375721 0.293191 0.669117 O\n0.401166 0.140019 0.916993 O\n0.445901 0.834992 0.900315 O\n0.444319 0.917904 0.307723 O\n0.447484 0.609569 0.602935 O\n0.450379 0.631054 0.055844 O\n0.550169 0.373476 0.945346 O\n0.552850 0.390613 0.397563 O\n0.556869 0.078106 0.687173 O\n0.550332 0.170151 0.101844 O\n0.601257 0.862669 0.083568 O\n0.624923 0.704644 0.330807 O\n0.627770 0.493299 0.745798 O\n0.637462 0.920307 0.470253 O\n0.672413 0.769392 0.687572 O\n0.685138 0.677787 0.933888 O\n0.732060 0.972061 0.277787 O\n0.735179 0.550323 0.561935 O\n0.762720 0.049161 0.936813 O\n0.770263 0.469467 0.224142 O\n0.813317 0.178633 0.567066 O\n0.829180 0.269205 0.812741 O\n0.872744 0.994033 0.752988 O\n0.860882 0.420432 0.029840 O\n0.877464 0.202881 0.167505 O\n0.900555 0.361874 0.418222 O\n0.941494 0.578233 0.810591 O\n0.944700 0.665350 0.399539 O\n0.949496 0.871552 0.554796 O\n0.951238 0.886253 0.102731 O\n",
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{
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"structure_string": "Ca1 Nd2 Ti2 Mn2 O12\n1.0\n5.372140 0.000000 0.000000\n0.041787 5.438814 0.000000\n0.009794 0.034025 7.672894\nCa Nd Ti Mn O\n1 2 2 2 12\ndirect\n0.996265 0.963071 0.249623 Ca\n0.010121 0.042712 0.749846 Nd\n0.510795 0.455154 0.250369 Nd\n0.006623 0.508700 0.983896 Ti\n0.500812 0.982047 0.513346 Ti\n0.003798 0.498079 0.499368 Mn\n0.502433 0.994570 0.001116 Mn\n0.941268 0.493281 0.746667 O\n0.779355 0.210664 0.036475 O\n0.788439 0.216463 0.463833 O\n0.719140 0.722796 0.046591 O\n0.722808 0.717865 0.454666 O\n0.565797 0.984781 0.752695 O\n0.434948 0.012426 0.246273 O\n0.273872 0.275802 0.529395 O\n0.275032 0.273734 0.971677 O\n0.201307 0.791191 0.525098 O\n0.207193 0.797176 0.975129 O\n0.070434 0.509106 0.254231 O\n",
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{
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"structure_string": "Li1 Zn1 Sb4 O8\n1.0\n3.229785 0.249895 1.229291\n2.070286 7.825348 3.475173\n1.502576 2.549881 10.446065\nLi Zn Sb O\n1 1 4 8\ndirect\n0.587024 0.532745 0.487161 Li\n0.210862 0.093123 0.177834 Zn\n0.452834 0.226486 0.512775 Sb\n0.138713 0.743500 0.147513 Sb\n0.898891 0.382281 0.857477 Sb\n0.413976 0.831443 0.555505 Sb\n0.789973 0.689903 0.716206 O\n0.588493 0.385352 0.714373 O\n0.440635 0.745851 0.273888 O\n0.110547 0.438663 0.344232 O\n0.071968 0.014965 0.638081 O\n0.894068 0.044971 0.090830 O\n0.850832 0.063525 0.400476 O\n0.179348 0.381163 0.992439 O\n",
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{
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{
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"structure_string": "Li8 Fe12 Bi4 O32\n1.0\n8.698556 0.013221 0.031115\n0.013963 8.729009 -0.036037\n0.031250 -0.035633 8.719527\nLi Fe Bi O\n8 12 4 32\ndirect\n0.997840 0.005615 0.000173 Li\n0.252952 0.244470 0.248118 Li\n0.255266 0.747075 0.750100 Li\n0.498270 0.000928 0.501269 Li\n0.497909 0.499094 0.999078 Li\n0.747624 0.245929 0.750784 Li\n0.751185 0.748553 0.254353 Li\n0.997580 0.503411 0.498574 Li\n0.109912 0.143145 0.628277 Fe\n0.126890 0.390358 0.865535 Fe\n0.136064 0.626062 0.112738 Fe\n0.357490 0.375623 0.609527 Fe\n0.375845 0.608397 0.361721 Fe\n0.392232 0.860201 0.121154 Fe\n0.606984 0.358385 0.376171 Fe\n0.623105 0.108821 0.140843 Fe\n0.643740 0.876964 0.888934 Fe\n0.858051 0.125890 0.388248 Fe\n0.878023 0.884813 0.634400 Fe\n0.893689 0.643896 0.873222 Fe\n0.126064 0.875907 0.374541 Bi\n0.376577 0.123765 0.875283 Bi\n0.623059 0.623727 0.624903 Bi\n0.870408 0.373251 0.126719 Bi\n0.101534 0.121240 0.386925 O\n0.103598 0.895221 0.624042 O\n0.126412 0.614780 0.889104 O\n0.116533 0.165195 0.862688 O\n0.133667 0.402707 0.090222 O\n0.125511 0.372933 0.639718 O\n0.132928 0.625921 0.339645 O\n0.143860 0.852482 0.124915 O\n0.342179 0.137985 0.620850 O\n0.345079 0.384897 0.850330 O\n0.354095 0.630054 0.127946 O\n0.368782 0.612044 0.596969 O\n0.369898 0.851067 0.363640 O\n0.375536 0.379916 0.380144 O\n0.385378 0.093028 0.130281 O\n0.403834 0.868690 0.886753 O\n0.594337 0.369386 0.614107 O\n0.607536 0.598929 0.367760 O\n0.620332 0.876738 0.120161 O\n0.618863 0.348668 0.139212 O\n0.630166 0.111246 0.903063 O\n0.630431 0.128653 0.370799 O\n0.654712 0.882031 0.649879 O\n0.661185 0.638207 0.881461 O\n0.850917 0.358621 0.382564 O\n0.861780 0.119331 0.152984 O\n0.876389 0.874080 0.857229 O\n0.877535 0.883041 0.407764 O\n0.886306 0.664960 0.637341 O\n0.880804 0.103832 0.621333 O\n0.906778 0.404990 0.865998 O\n0.916342 0.634986 0.109647 O\n",
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}