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{
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{
"id": "mp-1187282",
"created_at": "2022-09-04T14:42:27.547440Z",
"structure_string": "Ta2 Pb6\n1.0\n3.304437 -5.723453 0.000000\n3.304437 5.723453 0.000000\n0.000000 0.000000 5.553102\nTa Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.173045 0.346090 0.250000 Pb\n0.653910 0.826955 0.250000 Pb\n0.173045 0.826955 0.250000 Pb\n0.826955 0.653910 0.750000 Pb\n0.346090 0.173045 0.750000 Pb\n0.826955 0.173045 0.750000 Pb\n",
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{
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"structure_string": "Cs2 Ce1 Ag1 Cl6\n1.0\n0.000000 5.526491 5.526491\n5.526491 0.000000 5.526491\n5.526491 5.526491 0.000000\nCs Ce Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.748976 0.251024 0.251024 Cl\n0.251024 0.251024 0.748976 Cl\n0.251024 0.748976 0.748976 Cl\n0.251024 0.748976 0.251024 Cl\n0.748976 0.251024 0.748976 Cl\n0.748976 0.748976 0.251024 Cl\n",
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{
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"created_at": "2022-09-04T14:42:37.961629Z",
"structure_string": "Ba4 Sm4 Eu4 V4 O24\n1.0\n8.420404 0.000000 0.000000\n0.000000 8.549867 0.000000\n0.000000 0.000000 8.477028\nBa Sm Eu V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.750000 0.250000 Sm\n0.750000 0.250000 0.250000 Sm\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.250000 V\n0.750000 0.250000 0.750000 V\n0.250000 0.750000 0.750000 V\n0.023500 0.225565 0.274827 O\n0.976500 0.774435 0.274827 O\n0.976500 0.225565 0.725173 O\n0.023500 0.774435 0.725173 O\n0.280868 0.020918 0.218481 O\n0.280868 0.979082 0.781519 O\n0.719132 0.979082 0.218481 O\n0.719132 0.020918 0.781519 O\n0.217707 0.279454 0.021281 O\n0.782293 0.279454 0.978719 O\n0.217707 0.720546 0.978719 O\n0.782293 0.720546 0.021281 O\n0.476500 0.274435 0.225173 O\n0.523500 0.725565 0.225173 O\n0.523500 0.274435 0.774827 O\n0.476500 0.725565 0.774827 O\n0.219132 0.479082 0.281519 O\n0.219132 0.520918 0.718481 O\n0.780868 0.520918 0.281519 O\n0.780868 0.479082 0.718481 O\n0.282293 0.220546 0.478719 O\n0.717707 0.220546 0.521281 O\n0.282293 0.779454 0.521281 O\n0.717707 0.779454 0.478719 O\n",
"nsites": 40,
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"elements": [
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"density": 6.384207938250405,
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"volume": 610.289510558054,
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"formula_full": "Ba4 Sm4 Eu4 V4 O24",
"formula_reduced": "BaSmEuVO6",
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"spacegroup": 48
},
{
"id": "mp-28192",
"created_at": "2022-09-04T14:42:37.964712Z",
"structure_string": "Au4 S4 Cl20\n1.0\n8.645963 0.000000 0.000000\n0.000000 8.194637 0.000000\n0.000000 5.949100 12.476782\nAu S Cl\n4 4 20\ndirect\n0.670684 0.909911 0.654756 Au\n0.170684 0.090089 0.845244 Au\n0.329316 0.090089 0.345244 Au\n0.829316 0.909911 0.154756 Au\n0.776201 0.762326 0.043038 S\n0.723799 0.762326 0.543038 S\n0.223799 0.237674 0.956962 S\n0.276201 0.237674 0.456962 S\n0.668183 0.499169 0.619739 Cl\n0.831817 0.499169 0.119739 Cl\n0.331817 0.500831 0.380261 Cl\n0.168183 0.500831 0.880261 Cl\n0.836807 0.164824 0.989383 Cl\n0.336807 0.835176 0.510617 Cl\n0.163193 0.835176 0.010617 Cl\n0.663193 0.164824 0.489383 Cl\n0.884697 0.081167 0.247490 Cl\n0.384697 0.918833 0.252510 Cl\n0.115303 0.918833 0.752510 Cl\n0.615303 0.081167 0.747490 Cl\n0.809735 0.651920 0.312900 Cl\n0.309735 0.348080 0.187100 Cl\n0.190265 0.348080 0.687100 Cl\n0.690265 0.651920 0.812900 Cl\n0.542866 0.757608 0.046786 Cl\n0.042866 0.242392 0.453214 Cl\n0.457134 0.242392 0.953214 Cl\n0.957134 0.757608 0.546786 Cl\n",
"nsites": 28,
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"elements": [
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"S",
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],
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"volume": 883.9865961893082,
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"formula_full": "Au4 S4 Cl20",
"formula_reduced": "AuSCl5",
"formula_anonymous": "ABC5",
"energy": -85.92554034,
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"spacegroup": 14
},
{
"id": "mp-1198296",
"created_at": "2022-09-04T14:42:38.017903Z",
"structure_string": "Al48 Ru4\n1.0\n9.494502 0.000000 0.000000\n0.000000 9.494502 0.000000\n0.000000 0.000000 9.494502\nAl Ru\n48 4\ndirect\n0.446585 0.197145 0.802855 Al\n0.197145 0.197145 0.553415 Al\n0.197145 0.446585 0.802855 Al\n0.446585 0.802855 0.197145 Al\n0.197145 0.802855 0.446585 Al\n0.197145 0.553415 0.197145 Al\n0.553415 0.197145 0.197145 Al\n0.802855 0.197145 0.446585 Al\n0.802855 0.446585 0.197145 Al\n0.553415 0.802855 0.802855 Al\n0.802855 0.802855 0.553415 Al\n0.802855 0.553415 0.802855 Al\n0.153055 0.153055 0.846945 Al\n0.153055 0.846945 0.153055 Al\n0.846945 0.153055 0.153055 Al\n0.846945 0.846945 0.846945 Al\n0.398958 0.398958 0.601042 Al\n0.398958 0.601042 0.398958 Al\n0.601042 0.398958 0.398958 Al\n0.601042 0.601042 0.601042 Al\n0.669829 0.669829 0.330171 Al\n0.669829 0.330171 0.669829 Al\n0.330171 0.669829 0.669829 Al\n0.330171 0.330171 0.330171 Al\n0.000000 0.000000 0.352127 Al\n0.000000 0.647873 0.000000 Al\n0.647873 0.000000 0.000000 Al\n0.000000 0.000000 0.647873 Al\n0.000000 0.352127 0.000000 Al\n0.352127 0.000000 0.000000 Al\n0.500000 0.500000 0.861656 Al\n0.500000 0.138344 0.500000 Al\n0.138344 0.500000 0.500000 Al\n0.500000 0.500000 0.138344 Al\n0.500000 0.861656 0.500000 Al\n0.861656 0.500000 0.500000 Al\n0.955978 0.695622 0.304378 Al\n0.695622 0.695622 0.044022 Al\n0.695622 0.955978 0.304378 Al\n0.955978 0.304378 0.695622 Al\n0.695622 0.304378 0.955978 Al\n0.695622 0.044022 0.695622 Al\n0.044022 0.695622 0.695622 Al\n0.304378 0.695622 0.955978 Al\n0.304378 0.955978 0.695622 Al\n0.044022 0.304378 0.304378 Al\n0.304378 0.304378 0.044022 Al\n0.304378 0.044022 0.304378 Al\n0.883010 0.883010 0.116990 Ru\n0.883010 0.116990 0.883010 Ru\n0.116990 0.883010 0.883010 Ru\n0.116990 0.116990 0.116990 Ru\n",
"nsites": 52,
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"elements": [
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],
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"density": 3.2970578663846637,
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"volume": 855.8872778319205,
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"formula_full": "Al48 Ru4",
"formula_reduced": "Al12Ru",
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"energy": -219.21802055,
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"spacegroup": 215
},
{
"id": "mp-1219591",
"created_at": "2022-09-04T14:42:38.037409Z",
"structure_string": "Rb2 Co2 Ni2 F12\n1.0\n-3.650880 3.687788 5.117757\n3.650880 -3.687788 5.117757\n3.650880 3.687788 -5.117757\nRb Co Ni F\n2 2 2 12\ndirect\n0.370395 0.620395 0.750000 Rb\n0.629605 0.379605 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.319411 0.069411 0.250000 F\n0.919384 0.669384 0.250000 F\n0.331574 0.687351 0.263074 F\n0.924277 0.068500 0.236926 F\n0.331574 0.068500 0.644223 F\n0.924277 0.687351 0.855777 F\n0.680589 0.930589 0.750000 F\n0.080616 0.330616 0.750000 F\n0.668426 0.312649 0.736926 F\n0.075723 0.931500 0.763074 F\n0.668426 0.931500 0.355777 F\n0.075723 0.312649 0.144223 F\n",
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"updated_at": "2021-11-28T01:36:01.256000Z",
"spacegroup": 74
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{
"id": "mp-2165",
"created_at": "2022-09-04T14:42:38.067758Z",
"structure_string": "Sm1 Zn1\n1.0\n3.638008 0.000000 0.000000\n0.000000 3.638008 0.000000\n0.000000 0.000000 3.638008\nSm Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Zn\n",
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],
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"updated_at": "2021-11-28T01:35:51.954000Z",
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{
"id": "mp-1249661",
"created_at": "2022-09-04T14:42:38.094048Z",
"structure_string": "Li12 Mn12 Si12 O48\n1.0\n18.897464 0.000076 0.003901\n0.000033 8.120718 0.000023\n0.001146 0.000016 5.550146\nLi Mn Si O\n12 12 12 48\ndirect\n0.082966 0.575887 0.007284 Li\n0.083641 0.078900 0.500398 Li\n0.249579 0.921955 0.017427 Li\n0.250415 0.421949 0.517487 Li\n0.416367 0.578905 0.000463 Li\n0.417027 0.075887 0.507338 Li\n0.582962 0.924082 0.007339 Li\n0.583637 0.421087 0.500408 Li\n0.749576 0.578071 0.017426 Li\n0.750412 0.078068 0.517481 Li\n0.916365 0.921083 0.000377 Li\n0.917029 0.424116 0.507344 Li\n0.999535 0.249035 0.990494 Mn\n0.000430 0.750917 0.490592 Mn\n0.166935 0.750113 0.510213 Mn\n0.166765 0.249984 0.016949 Mn\n0.333222 0.749930 0.516773 Mn\n0.333048 0.250065 0.010408 Mn\n0.499542 0.250921 0.990521 Mn\n0.500460 0.749036 0.490658 Mn\n0.666910 0.749940 0.510164 Mn\n0.666734 0.250236 0.016790 Mn\n0.833223 0.750094 0.516755 Mn\n0.833062 0.249901 0.010342 Mn\n0.083260 0.903845 0.994747 Si\n0.083622 0.404582 0.504141 Si\n0.249790 0.596185 0.018273 Si\n0.250225 0.096189 0.518330 Si\n0.416390 0.904556 0.004214 Si\n0.416732 0.403818 0.494798 Si\n0.583252 0.596151 0.994794 Si\n0.583600 0.095385 0.504154 Si\n0.749786 0.903840 0.018239 Si\n0.750226 0.403841 0.518292 Si\n0.916390 0.595440 0.004149 Si\n0.916756 0.096155 0.494726 Si\n0.988424 0.983747 0.491692 O\n0.011579 0.016177 0.991673 O\n0.012315 0.517947 0.496058 O\n0.081029 0.277250 0.739877 O\n0.085770 0.277797 0.266537 O\n0.083614 0.773700 0.224173 O\n0.083145 0.781157 0.749643 O\n0.154488 0.017207 0.006208 O\n0.155161 0.516995 0.515069 O\n0.178403 0.483029 0.015883 O\n0.178760 0.983351 0.507824 O\n0.250972 0.226599 0.289407 O\n0.249385 0.219675 0.763420 O\n0.249097 0.726619 0.789310 O\n0.250584 0.719703 0.263389 O\n0.321242 0.483296 0.007870 O\n0.321602 0.982992 0.515932 O\n0.344835 0.016980 0.015120 O\n0.345515 0.517189 0.506209 O\n0.416909 0.281119 0.249695 O\n0.416363 0.273681 0.724253 O\n0.414286 0.777767 0.766652 O\n0.418938 0.777240 0.240014 O\n0.487686 0.017983 0.996116 O\n0.488425 0.516186 0.491779 O\n0.511577 0.483803 0.991727 O\n0.512303 0.981983 0.496158 O\n0.581030 0.222737 0.739906 O\n0.585744 0.222185 0.266530 O\n0.583601 0.726249 0.224246 O\n0.583125 0.718818 0.749733 O\n0.654478 0.482806 0.006226 O\n0.655157 0.982995 0.515039 O\n0.678397 0.016995 0.015876 O\n0.678753 0.516681 0.507810 O\n0.749385 0.280358 0.763405 O\n0.750965 0.273418 0.289378 O\n0.750599 0.780319 0.263323 O\n0.749081 0.773418 0.789257 O\n0.821240 0.016725 0.007806 O\n0.821592 0.517019 0.515915 O\n0.844829 0.483024 0.015065 O\n0.845514 0.982803 0.506194 O\n0.916915 0.218876 0.249641 O\n0.916381 0.226305 0.724200 O\n0.914297 0.722198 0.766519 O\n0.918948 0.722752 0.239900 O\n0.987688 0.481998 0.996049 O\n",
"nsites": 84,
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"elements": [
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"O"
],
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"volume": 851.7307861058849,
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"formula_full": "Li12 Mn12 Si12 O48",
"formula_reduced": "LiMnSiO4",
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"updated_at": "2021-11-28T01:35:53.628000Z",
"spacegroup": 33
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{
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},
{
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],
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"formula_full": "La2 Mg1 Sb1 O6",
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},
{
"id": "mp-759759",
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"structure_string": "Na4 Ga12 P8 H16 O48\n1.0\n10.409122 0.000000 0.000000\n0.000000 7.356805 0.000000\n0.000000 5.706468 11.544200\nNa Ga P H O\n4 12 8 16 48\ndirect\n0.576059 0.742931 0.806099 Na\n0.076059 0.257069 0.693901 Na\n0.923941 0.742931 0.306099 Na\n0.423941 0.257069 0.193901 Na\n0.220017 0.486218 0.961473 Ga\n0.753997 0.975765 0.960270 Ga\n0.562611 0.246809 0.762571 Ga\n0.062611 0.753191 0.737429 Ga\n0.720017 0.513782 0.538527 Ga\n0.253997 0.024235 0.539730 Ga\n0.746003 0.975765 0.460270 Ga\n0.279983 0.486218 0.461473 Ga\n0.937389 0.246809 0.262571 Ga\n0.437389 0.753191 0.237429 Ga\n0.246003 0.024235 0.039730 Ga\n0.779983 0.513782 0.038527 Ga\n0.824575 0.442176 0.808164 P\n0.309741 0.944873 0.817566 P\n0.324575 0.557824 0.691836 P\n0.809741 0.055127 0.682434 P\n0.190259 0.944873 0.317566 P\n0.675425 0.442176 0.308164 P\n0.690259 0.055127 0.182434 P\n0.175425 0.557824 0.191836 P\n0.585286 0.211141 0.970438 H\n0.052533 0.228726 0.942646 H\n0.395145 0.318358 0.923296 H\n0.009588 0.709389 0.935965 H\n0.895145 0.681642 0.576704 H\n0.552533 0.771274 0.557354 H\n0.085286 0.788859 0.529562 H\n0.509588 0.290611 0.564035 H\n0.490412 0.709389 0.435965 H\n0.914714 0.211141 0.470438 H\n0.447467 0.228726 0.442646 H\n0.104855 0.318358 0.423296 H\n0.990412 0.290611 0.064035 H\n0.604855 0.681642 0.076704 H\n0.947467 0.771274 0.057354 H\n0.414714 0.788859 0.029562 H\n0.354126 0.282869 0.998985 O\n0.890032 0.773137 0.996474 O\n0.596608 0.134968 0.925269 O\n0.867679 0.221647 0.888501 O\n0.072028 0.651148 0.899798 O\n0.340722 0.718802 0.901399 O\n0.774834 0.552239 0.878409 O\n0.237023 0.052067 0.879662 O\n0.442419 0.448402 0.769526 O\n0.213337 0.545673 0.776411 O\n0.718945 0.034132 0.785153 O\n0.713337 0.454327 0.723589 O\n0.942419 0.551598 0.730474 O\n0.441870 0.038257 0.768750 O\n0.941870 0.961743 0.731250 O\n0.218945 0.965868 0.714847 O\n0.274834 0.447761 0.621591 O\n0.367679 0.778353 0.611499 O\n0.737023 0.947933 0.620338 O\n0.096608 0.865032 0.574731 O\n0.840722 0.281198 0.598601 O\n0.572028 0.348852 0.600202 O\n0.854126 0.717131 0.501015 O\n0.609968 0.773137 0.496474 O\n0.390032 0.226863 0.503526 O\n0.145874 0.282869 0.498985 O\n0.427972 0.651148 0.399798 O\n0.159278 0.718802 0.401399 O\n0.903392 0.134968 0.425269 O\n0.262977 0.052067 0.379662 O\n0.632321 0.221647 0.388501 O\n0.725166 0.552239 0.378409 O\n0.781055 0.034132 0.285153 O\n0.058130 0.038257 0.268750 O\n0.558130 0.961743 0.231250 O\n0.057581 0.448402 0.269526 O\n0.286663 0.545673 0.276411 O\n0.281055 0.965868 0.214847 O\n0.786663 0.454327 0.223589 O\n0.557581 0.551598 0.230474 O\n0.762977 0.947933 0.120338 O\n0.225166 0.447761 0.121591 O\n0.659278 0.281198 0.098601 O\n0.927972 0.348852 0.100202 O\n0.132321 0.778353 0.111499 O\n0.403392 0.865032 0.074731 O\n0.109968 0.226863 0.003526 O\n0.645874 0.717131 0.001015 O\n",
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"formula_full": "Na4 Ga12 P8 H16 O48",
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},
{
"id": "mp-585338",
"created_at": "2022-09-04T14:42:37.993825Z",
"structure_string": "Li9 Mn9 P12 O48\n1.0\n8.157865 0.000000 0.000000\n0.242421 8.940835 0.000000\n0.555837 1.326269 13.121672\nLi Mn P O\n9 9 12 48\ndirect\n0.866228 0.766630 0.843982 Li\n0.133028 0.904651 0.492566 Li\n0.640448 0.246624 0.838661 Li\n0.635385 0.591758 0.505999 Li\n0.643704 0.932061 0.165643 Li\n0.364028 0.077753 0.825850 Li\n0.362959 0.414685 0.499068 Li\n0.867883 0.419481 0.166241 Li\n0.130577 0.242891 0.162882 Li\n0.513923 0.671699 0.834664 Mn\n0.486809 0.995387 0.498714 Mn\n0.148214 0.559144 0.831765 Mn\n0.994607 0.149984 0.829859 Mn\n0.003630 0.517557 0.506044 Mn\n0.995478 0.838628 0.166713 Mn\n0.364618 0.732142 0.177435 Mn\n0.849750 0.109479 0.501309 Mn\n0.506967 0.321741 0.161501 Mn\n0.197000 0.853760 0.943731 P\n0.698090 0.971249 0.724335 P\n0.314580 0.353780 0.949292 P\n0.301698 0.696065 0.608456 P\n0.816431 0.473561 0.725844 P\n0.806349 0.813729 0.389377 P\n0.181066 0.196082 0.608726 P\n0.179641 0.521657 0.282255 P\n0.683966 0.313605 0.382089 P\n0.695467 0.632481 0.058169 P\n0.301395 0.031237 0.276264 P\n0.818813 0.139156 0.052863 P\n0.870708 0.974507 0.767238 O\n0.374716 0.836520 0.898599 O\n0.078743 0.745142 0.903782 O\n0.700362 0.677830 0.942920 O\n0.644949 0.802481 0.745466 O\n0.353435 0.527113 0.908105 O\n0.355625 0.865095 0.587469 O\n0.291435 0.669447 0.728146 O\n0.940222 0.576130 0.771261 O\n0.298169 0.993904 0.392606 O\n0.922101 0.922167 0.432056 O\n0.643093 0.495878 0.775102 O\n0.135564 0.357474 0.906097 O\n0.628373 0.826963 0.435136 O\n0.130133 0.693735 0.563937 O\n0.427758 0.245209 0.901332 O\n0.818342 0.164181 0.933180 O\n0.423770 0.585714 0.567579 O\n0.815838 0.513770 0.607923 O\n0.864252 0.304980 0.747990 O\n0.423991 0.919503 0.226802 O\n0.808135 0.843237 0.270705 O\n0.862509 0.645977 0.417154 O\n0.144388 0.020735 0.915975 O\n0.867298 0.966605 0.077089 O\n0.132785 0.365552 0.587109 O\n0.180812 0.155300 0.726240 O\n0.576242 0.081274 0.765703 O\n0.146297 0.700037 0.251342 O\n0.184349 0.499006 0.399352 O\n0.570611 0.423872 0.428707 O\n0.194941 0.823527 0.063948 O\n0.569846 0.742909 0.108599 O\n0.862431 0.310581 0.426216 O\n0.354121 0.175439 0.559350 O\n0.860405 0.639298 0.108093 O\n0.360512 0.518350 0.232558 O\n0.057259 0.094581 0.562472 O\n0.705743 0.998948 0.604291 O\n0.066556 0.421360 0.236799 O\n0.689589 0.327001 0.265484 O\n0.644505 0.140751 0.424720 O\n0.630594 0.468347 0.076507 O\n0.369960 0.193884 0.252429 O\n0.310392 0.338546 0.066126 O\n0.932321 0.244702 0.095391 O\n0.639479 0.147841 0.095605 O\n0.133613 0.025946 0.229013 O\n",
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}
]
}