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{
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"results": [
{
"id": "mp-1046490",
"created_at": "2022-09-04T14:46:12.866590Z",
"structure_string": "Sr2 Fe2 P4 O16\n1.0\n5.782535 0.000000 0.000000\n-1.201013 7.132139 0.000000\n-1.866914 -3.423995 8.233065\nSr Fe P O\n2 2 4 16\ndirect\n0.257587 0.793946 0.055400 Sr\n0.742413 0.206054 0.944600 Sr\n0.685963 0.830079 0.545865 Fe\n0.314037 0.169921 0.454135 Fe\n0.399154 0.419110 0.231833 P\n0.600846 0.580890 0.768167 P\n0.843943 0.028961 0.301925 P\n0.156057 0.971039 0.698075 P\n0.824488 0.568087 0.888697 O\n0.615976 0.450432 0.162090 O\n0.643835 0.785905 0.744408 O\n0.949510 0.090053 0.701853 O\n0.384024 0.549568 0.837910 O\n0.999039 0.755843 0.572426 O\n0.000961 0.244157 0.427574 O\n0.279879 0.986956 0.868258 O\n0.356165 0.214095 0.255592 O\n0.720121 0.013044 0.131742 O\n0.175512 0.431913 0.111303 O\n0.434854 0.594352 0.397077 O\n0.565146 0.405648 0.602923 O\n0.638035 0.947207 0.371052 O\n0.050490 0.909947 0.298147 O\n0.361965 0.052793 0.628948 O\n",
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"elements": [
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"volume": 339.54677736916153,
"volume_molar": 8.519993699672805,
"formula_full": "Sr2 Fe2 P4 O16",
"formula_reduced": "SrFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -182.27250074,
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"spacegroup": 2
},
{
"id": "mp-1221269",
"created_at": "2022-09-04T14:46:12.626695Z",
"structure_string": "Na3 Gd1 Ti2 Nb2 O12\n1.0\n5.465469 0.000000 0.000000\n0.047977 5.587533 0.000000\n0.003723 0.014521 7.797719\nNa Gd Ti Nb O\n3 1 2 2 12\ndirect\n0.492683 0.525433 0.748525 Na\n0.003620 0.018231 0.749817 Na\n0.507300 0.466644 0.250169 Na\n0.992173 0.942303 0.250188 Gd\n0.492095 0.983427 0.006715 Ti\n0.005001 0.478684 0.494353 Ti\n0.495267 0.992409 0.512858 Nb\n0.004388 0.479640 0.987123 Nb\n0.567417 0.985080 0.753277 O\n0.922007 0.490156 0.747019 O\n0.410635 0.025759 0.246692 O\n0.073536 0.526603 0.252998 O\n0.206621 0.802004 0.975800 O\n0.288494 0.298980 0.535928 O\n0.799961 0.213738 0.451179 O\n0.719547 0.733849 0.049654 O\n0.797088 0.211054 0.049359 O\n0.723337 0.731469 0.450901 O\n0.204232 0.799391 0.525504 O\n0.294598 0.295145 0.961941 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Nb",
"O"
],
"chemical_system": "Gd-Na-Nb-O-Ti",
"density": 4.879579421175293,
"density_atomic": 0.08398754337984597,
"volume": 238.13055121218477,
"volume_molar": 7.170278493280827,
"formula_full": "Na3 Gd1 Ti2 Nb2 O12",
"formula_reduced": "Na3GdTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -175.93603624,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:29.112000Z",
"spacegroup": 1
},
{
"id": "mp-774994",
"created_at": "2022-09-04T14:46:22.276250Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.251382 0.000000 0.000000\n0.135852 9.128127 0.000000\n0.133506 0.334399 10.135238\nLi Fe B O\n5 8 8 24\ndirect\n0.176342 0.166984 0.154572 Li\n0.320728 0.330761 0.421363 Li\n0.335646 0.324499 0.904738 Li\n0.657566 0.671978 0.653708 Li\n0.833616 0.829785 0.391438 Li\n0.160942 0.841633 0.634272 Fe\n0.172296 0.505028 0.135386 Fe\n0.313867 0.994579 0.878359 Fe\n0.346069 0.662427 0.375749 Fe\n0.673733 0.337132 0.630018 Fe\n0.666904 0.997810 0.125837 Fe\n0.833776 0.158465 0.382976 Fe\n0.832605 0.498817 0.881325 Fe\n0.169306 0.508965 0.631821 B\n0.169295 0.836842 0.136309 B\n0.333095 0.998836 0.374862 B\n0.324669 0.658595 0.867908 B\n0.660425 0.994699 0.624619 B\n0.667958 0.324001 0.118592 B\n0.837471 0.498458 0.382686 B\n0.830159 0.173050 0.887416 B\n0.096794 0.487696 0.347606 O\n0.089149 0.172395 0.889800 O\n0.190332 0.786347 0.832608 O\n0.205951 0.876679 0.428377 O\n0.213060 0.133411 0.357722 O\n0.193962 0.534263 0.913354 O\n0.299733 0.381469 0.618508 O\n0.304707 0.963585 0.094668 O\n0.286716 0.643335 0.596536 O\n0.297075 0.709681 0.168493 O\n0.407437 0.326332 0.110939 O\n0.408838 0.988228 0.669211 O\n0.587249 0.982706 0.333415 O\n0.584381 0.649852 0.852743 O\n0.696029 0.302167 0.844506 O\n0.701249 0.370576 0.413405 O\n0.721924 0.633619 0.392086 O\n0.683790 0.054964 0.931095 O\n0.814203 0.442156 0.075358 O\n0.797560 0.862876 0.613338 O\n0.767925 0.124925 0.587817 O\n0.798135 0.195889 0.164695 O\n0.909681 0.848669 0.147897 O\n0.914766 0.513204 0.677440 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2536347535379577,
"density_atomic": 0.09262394563464617,
"volume": 485.8354898581179,
"volume_molar": 6.501710458064752,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.38895849,
"energy_per_atom": -7.830865744222222,
"energy_above_hull": null,
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"band_gap": 1.6197,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.971000Z",
"spacegroup": 1
},
{
"id": "mp-1246888",
"created_at": "2022-09-04T14:46:22.284439Z",
"structure_string": "Sr16 Mn4 N16\n1.0\n11.761655 0.000000 0.000000\n0.000000 5.260058 0.000000\n0.000000 0.000000 11.571955\nSr Mn N\n16 4 16\ndirect\n0.555421 0.250000 0.889839 Sr\n0.055421 0.250000 0.610161 Sr\n0.444579 0.750000 0.110161 Sr\n0.944579 0.750000 0.389839 Sr\n0.727558 0.250000 0.524166 Sr\n0.227558 0.250000 0.975834 Sr\n0.272442 0.750000 0.475834 Sr\n0.772442 0.750000 0.024166 Sr\n0.863760 0.250000 0.837054 Sr\n0.363760 0.250000 0.662946 Sr\n0.136240 0.750000 0.162946 Sr\n0.636240 0.750000 0.337054 Sr\n0.906458 0.250000 0.183647 Sr\n0.406458 0.250000 0.316353 Sr\n0.093542 0.750000 0.816353 Sr\n0.593542 0.750000 0.683647 Sr\n0.634711 0.250000 0.148407 Mn\n0.134711 0.250000 0.351593 Mn\n0.365289 0.750000 0.851593 Mn\n0.865289 0.750000 0.648407 Mn\n0.496208 0.250000 0.109374 N\n0.996208 0.250000 0.390626 N\n0.503792 0.750000 0.890626 N\n0.003792 0.750000 0.609374 N\n0.732567 0.250000 0.030801 N\n0.232567 0.250000 0.469199 N\n0.267433 0.750000 0.969199 N\n0.767433 0.750000 0.530801 N\n0.678293 0.250000 0.289392 N\n0.178293 0.250000 0.210608 N\n0.321707 0.750000 0.710608 N\n0.821707 0.750000 0.789392 N\n0.069647 0.250000 0.833813 N\n0.569647 0.250000 0.666187 N\n0.930353 0.750000 0.166187 N\n0.430353 0.750000 0.333813 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 4.281176985724007,
"density_atomic": 0.05028480790997009,
"volume": 715.9219950577199,
"volume_molar": 11.976063965048926,
"formula_full": "Sr16 Mn4 N16",
"formula_reduced": "Sr4MnN4",
"formula_anonymous": "AB4C4",
"energy": -226.75626323,
"energy_per_atom": -6.298785089722222,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:32.410000Z",
"spacegroup": 62
},
{
"id": "mp-1043960",
"created_at": "2022-09-04T14:46:12.633580Z",
"structure_string": "Mg4 Ti4 P8 O28\n1.0\n8.631157 0.000000 0.000000\n0.000000 7.049351 0.000000\n0.000000 3.702824 8.458820\nMg Ti P O\n4 4 8 28\ndirect\n0.939842 0.696396 0.182109 Mg\n0.439842 0.303604 0.317891 Mg\n0.560158 0.696396 0.682109 Mg\n0.060158 0.303604 0.817891 Mg\n0.069455 0.222883 0.401474 Ti\n0.930545 0.777117 0.598526 Ti\n0.569455 0.777117 0.098526 Ti\n0.430545 0.222883 0.901474 Ti\n0.738816 0.063269 0.751764 P\n0.221352 0.526871 0.035811 P\n0.761184 0.063269 0.251764 P\n0.278648 0.526871 0.535811 P\n0.238816 0.936731 0.748236 P\n0.721352 0.473129 0.464189 P\n0.778648 0.473129 0.964189 P\n0.261184 0.936731 0.248236 P\n0.174570 0.748143 0.904394 O\n0.607129 0.117733 0.301977 O\n0.892871 0.117733 0.801977 O\n0.381632 0.542564 0.104047 O\n0.825430 0.251857 0.095606 O\n0.109351 0.971815 0.625639 O\n0.618368 0.457436 0.895953 O\n0.090519 0.484684 0.158558 O\n0.276822 0.373065 0.455054 O\n0.890649 0.028185 0.374361 O\n0.390649 0.971815 0.125639 O\n0.759003 0.880822 0.199710 O\n0.259003 0.119178 0.300290 O\n0.325430 0.748143 0.404394 O\n0.609351 0.028185 0.874361 O\n0.107129 0.882267 0.198023 O\n0.240997 0.119178 0.800290 O\n0.909481 0.515316 0.841442 O\n0.223178 0.373065 0.955054 O\n0.776822 0.626935 0.044946 O\n0.881632 0.457436 0.395953 O\n0.409481 0.484684 0.658558 O\n0.590519 0.515316 0.341442 O\n0.392871 0.882267 0.698023 O\n0.740997 0.880822 0.699710 O\n0.118368 0.542564 0.604047 O\n0.723178 0.626935 0.544946 O\n0.674570 0.251857 0.595606 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Mg-O-P-Ti",
"density": 3.176287523533411,
"density_atomic": 0.08549185512851808,
"volume": 514.6689112530748,
"volume_molar": 7.044110519004464,
"formula_full": "Mg4 Ti4 P8 O28",
"formula_reduced": "MgTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.71035384,
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"updated_at": "2021-11-28T01:37:25.454000Z",
"spacegroup": 14
},
{
"id": "mp-1079116",
"created_at": "2022-09-04T14:46:22.312435Z",
"structure_string": "Mg7 Sc1\n1.0\n0.000000 4.530934 4.530934\n4.530934 0.000000 4.530934\n4.530934 4.530934 0.000000\nMg Sc\n7 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.9198971089184431,
"density_atomic": 0.043002804836754636,
"volume": 186.0343768358657,
"volume_molar": 14.004065043805834,
"formula_full": "Mg7 Sc1",
"formula_reduced": "Mg7Sc",
"formula_anonymous": "AB7",
"energy": -17.40898228,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.461000Z",
"spacegroup": 225
},
{
"id": "mp-1291752",
"created_at": "2022-09-04T14:46:13.864229Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n1.692748 -2.600483 -4.997768\n8.729163 2.566750 4.970018\n1.689697 -5.652082 -0.024807\nLi Mn Co O\n6 2 6 16\ndirect\n0.504511 0.249734 0.740855 Li\n0.495484 0.750291 0.259030 Li\n0.000035 0.249459 0.741701 Li\n0.999993 0.750564 0.258233 Li\n0.996947 0.251399 0.258002 Li\n0.002957 0.748644 0.741966 Li\n0.000012 0.500028 0.500072 Mn\n0.999905 0.999933 0.999996 Mn\n0.499983 0.999970 0.000007 Co\n0.500058 0.500052 0.499991 Co\n0.000006 0.999981 0.499968 Co\n0.000076 0.500057 0.999984 Co\n0.499940 0.999923 0.500090 Co\n0.500011 0.500031 0.000009 Co\n0.742614 0.116896 0.629454 O\n0.749288 0.611295 0.133389 O\n0.250810 0.388748 0.866552 O\n0.257362 0.883061 0.370504 O\n0.231814 0.106537 0.118474 O\n0.227409 0.608090 0.619079 O\n0.750411 0.106508 0.131842 O\n0.757865 0.610134 0.618163 O\n0.223113 0.107796 0.647091 O\n0.241689 0.606799 0.142569 O\n0.758468 0.393220 0.857431 O\n0.776806 0.892128 0.352907 O\n0.242155 0.389900 0.381879 O\n0.249364 0.893406 0.868463 O\n0.772773 0.392030 0.380878 O\n0.768141 0.893384 0.881418 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.309137426377713,
"density_atomic": 0.10228551279111363,
"volume": 293.2966671562343,
"volume_molar": 5.88757938017904,
"formula_full": "Li6 Mn2 Co6 O16",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -202.57489519,
"energy_per_atom": -6.752496506333333,
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"updated_at": "2021-11-28T01:37:28.550000Z",
"spacegroup": 15
},
{
"id": "mp-1100699",
"created_at": "2022-09-04T14:46:22.315957Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.928841 0.000000 0.000000\n0.000000 9.763285 0.000000\n0.000000 1.832046 10.065711\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.243631 0.122386 Li\n0.500000 0.247857 0.626852 Li\n0.000000 0.005175 0.240902 Li\n0.000000 0.994825 0.759098 Li\n0.500000 0.752143 0.373148 Li\n0.500000 0.756369 0.877614 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.242100 0.882363 Mn\n0.000000 0.757900 0.117637 Mn\n0.000000 0.250737 0.374862 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.749263 0.625138 Co\n0.500000 0.501198 0.250726 Co\n0.500000 0.498802 0.749274 Co\n0.500000 0.363432 0.928430 O\n0.500000 0.370302 0.430704 O\n0.000000 0.137018 0.048376 O\n0.000000 0.117907 0.555290 O\n0.500000 0.860062 0.180982 O\n0.500000 0.867409 0.680507 O\n0.000000 0.614758 0.804277 O\n0.000000 0.624701 0.297796 O\n0.500000 0.132591 0.319493 O\n0.500000 0.139938 0.819018 O\n0.000000 0.882093 0.444710 O\n0.000000 0.862982 0.951624 O\n0.500000 0.629698 0.569296 O\n0.500000 0.636568 0.071570 O\n0.000000 0.385242 0.195723 O\n0.000000 0.375299 0.702204 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.17111395769889,
"density_atomic": 0.11117669483756967,
"volume": 287.8301072608098,
"volume_molar": 5.416729440282797,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.36131997,
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"updated_at": "2021-11-28T01:37:32.272000Z",
"spacegroup": 10
},
{
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{
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"structure_string": "Li4 Mn4 O2 F12\n1.0\n-2.372013 7.033385 0.045470\n5.723851 -0.025130 0.187548\n1.556452 -2.828203 -6.249564\nLi Mn O F\n4 4 2 12\ndirect\n0.787921 0.310416 0.394027 Li\n0.919295 0.789724 0.130181 Li\n0.080705 0.210275 0.869820 Li\n0.212079 0.689583 0.605974 Li\n0.591632 0.222225 0.861973 Mn\n0.278073 0.341287 0.416670 Mn\n0.721927 0.658719 0.583328 Mn\n0.408367 0.777776 0.138022 Mn\n0.500582 0.501182 0.319345 O\n0.499417 0.498819 0.680655 O\n0.386908 0.026962 0.619184 F\n0.755753 0.419393 0.101521 F\n0.093838 0.159145 0.170579 F\n0.808220 0.315470 0.717826 F\n0.338648 0.071097 0.975530 F\n0.079164 0.289427 0.537946 F\n0.920837 0.710571 0.462056 F\n0.661352 0.928903 0.024470 F\n0.191781 0.684529 0.282175 F\n0.906162 0.840853 0.829422 F\n0.244247 0.580606 0.898478 F\n0.613092 0.973037 0.380817 F\n",
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{
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"structure_string": "Li2 P8 W2 O24\n1.0\n7.460967 0.000000 0.000000\n-2.613556 6.999249 0.000000\n-1.470767 -4.146075 9.013063\nLi P W O\n2 8 2 24\ndirect\n0.226892 0.974438 0.749247 Li\n0.773108 0.025562 0.250753 Li\n0.001958 0.685339 0.303804 P\n0.271822 0.729488 0.471401 P\n0.703700 0.743159 0.024222 P\n0.510812 0.694378 0.806675 P\n0.489188 0.305622 0.193325 P\n0.296300 0.256841 0.975778 P\n0.728178 0.270512 0.528599 P\n0.998042 0.314661 0.696196 P\n0.000000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.041628 0.659303 0.153989 O\n0.123352 0.800475 0.571037 O\n0.196915 0.685471 0.338602 O\n0.501354 0.846540 0.407387 O\n0.305619 0.707283 0.825523 O\n0.212092 0.503988 0.564172 O\n0.120883 0.297609 0.072298 O\n0.752658 0.904602 0.091701 O\n0.573888 0.779443 0.930203 O\n0.684210 0.800721 0.655338 O\n0.525421 0.533431 0.153978 O\n0.033925 0.130750 0.672940 O\n0.966075 0.869250 0.327060 O\n0.474579 0.466569 0.846022 O\n0.315790 0.199279 0.344662 O\n0.426112 0.220557 0.069797 O\n0.247342 0.095398 0.908299 O\n0.879117 0.702391 0.927702 O\n0.787908 0.496012 0.435828 O\n0.694381 0.292717 0.174477 O\n0.498646 0.153460 0.592613 O\n0.803085 0.314529 0.661398 O\n0.876648 0.199525 0.428963 O\n0.958372 0.340697 0.846011 O\n",
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{
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"structure_string": "Pr2 Cl6 O12\n1.0\n5.548364 0.000000 0.000000\n0.000000 6.962447 0.000000\n0.000000 6.639983 10.054840\nPr Cl O\n2 6 12\ndirect\n0.123278 0.500000 0.250000 Pr\n0.876722 0.500000 0.750000 Pr\n0.643047 0.326555 0.425523 Cl\n0.356953 0.673445 0.574477 Cl\n0.643047 0.673445 0.074477 Cl\n0.356953 0.326555 0.925523 Cl\n0.161139 0.000000 0.750000 Cl\n0.838861 0.000000 0.250000 Cl\n0.996059 0.872363 0.205767 O\n0.003941 0.127637 0.794233 O\n0.996059 0.127637 0.294233 O\n0.003941 0.872363 0.705767 O\n0.437751 0.753843 0.139670 O\n0.562249 0.246157 0.860330 O\n0.437751 0.246157 0.360330 O\n0.562249 0.753843 0.639670 O\n0.087727 0.535048 0.020182 O\n0.912273 0.464952 0.979818 O\n0.087727 0.464952 0.479818 O\n0.912273 0.535048 0.520182 O\n",
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]
}