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{
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"results": [
{
"id": "mp-753180",
"created_at": "2022-09-04T14:44:59.026582Z",
"structure_string": "Li2 P4 W2 O14\n1.0\n6.575840 0.000000 0.000000\n1.016010 6.548496 0.000000\n0.836654 2.667278 6.268890\nLi P W O\n2 4 2 14\ndirect\n0.900222 0.317984 0.160331 Li\n0.099778 0.682016 0.839669 Li\n0.861181 0.775640 0.237668 P\n0.608098 0.646311 0.662368 P\n0.391902 0.353689 0.337632 P\n0.138819 0.224360 0.762332 P\n0.656924 0.100518 0.771934 W\n0.343076 0.899482 0.228066 W\n0.991035 0.078829 0.736847 O\n0.951392 0.621150 0.131033 O\n0.768137 0.624687 0.468416 O\n0.702849 0.784477 0.750156 O\n0.670351 0.938840 0.124176 O\n0.604025 0.407072 0.820696 O\n0.603639 0.249076 0.431458 O\n0.396361 0.750924 0.568542 O\n0.395975 0.592928 0.179304 O\n0.329649 0.061160 0.875824 O\n0.297151 0.215523 0.249844 O\n0.231863 0.375313 0.531584 O\n0.048608 0.378850 0.868967 O\n0.008965 0.921171 0.263153 O\n",
"nsites": 22,
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"volume": 269.9500756759831,
"volume_molar": 7.389442517697374,
"formula_full": "Li2 P4 W2 O14",
"formula_reduced": "LiP2WO7",
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"energy": -175.32833337,
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"spacegroup": 2
},
{
"id": "mp-1071567",
"created_at": "2022-09-04T14:42:28.784433Z",
"structure_string": "Gd2 Sn4\n1.0\n2.243568 -8.230684 0.000000\n2.243568 8.230684 0.000000\n0.000000 0.000000 4.394823\nGd Sn\n2 4\ndirect\n0.402125 0.597875 0.750000 Gd\n0.597875 0.402125 0.250000 Gd\n0.750471 0.249529 0.750000 Sn\n0.249529 0.750471 0.250000 Sn\n0.063940 0.936060 0.750000 Sn\n0.936060 0.063940 0.250000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
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"density": 8.07544863759268,
"density_atomic": 0.03696619080183902,
"volume": 162.3104753249693,
"volume_molar": 16.29094215382453,
"formula_full": "Gd2 Sn4",
"formula_reduced": "GdSn2",
"formula_anonymous": "AB2",
"energy": -47.81687413,
"energy_per_atom": -7.969479021666667,
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"energy_uncorrected": -47.81687413,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.144000Z",
"spacegroup": 63
},
{
"id": "mp-753447",
"created_at": "2022-09-04T14:40:54.413566Z",
"structure_string": "Li2 Mn2 Si4 O12\n1.0\n6.707564 -0.027763 -0.050241\n-0.780270 6.661259 0.049979\n-1.488016 1.329080 4.936566\nLi Mn Si O\n2 2 4 12\ndirect\n0.253764 0.253783 0.250010 Li\n0.746236 0.746217 0.749990 Li\n0.104702 0.104553 0.750079 Mn\n0.895298 0.895447 0.249921 Mn\n0.203021 0.613641 0.763090 Si\n0.386362 0.796911 0.263158 Si\n0.613638 0.203089 0.736842 Si\n0.796979 0.386359 0.236910 Si\n0.023929 0.794803 0.636800 O\n0.112627 0.376754 0.837002 O\n0.205251 0.976033 0.136952 O\n0.348032 0.650426 0.552055 O\n0.376803 0.112612 0.663012 O\n0.349547 0.651978 0.051993 O\n0.650453 0.348022 0.948007 O\n0.623197 0.887388 0.336988 O\n0.651968 0.349574 0.447945 O\n0.794749 0.023967 0.863048 O\n0.887373 0.623246 0.162998 O\n0.976071 0.205197 0.363200 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.2374806867904944,
"density_atomic": 0.09108567259956796,
"volume": 219.57350074060787,
"volume_molar": 6.611512643129524,
"formula_full": "Li2 Mn2 Si4 O12",
"formula_reduced": "LiMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.39042939,
"energy_per_atom": -7.9695214695,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:59.509000Z",
"spacegroup": 15
},
{
"id": "mp-28378",
"created_at": "2022-09-04T14:39:58.699739Z",
"structure_string": "Hf6 Fe6 Si12\n1.0\n-2.573292 3.854135 8.486033\n2.573292 -3.854135 8.486033\n2.573292 3.854135 -8.486033\nHf Fe Si\n6 6 12\ndirect\n0.857321 0.595783 0.261539 Hf\n0.142679 0.404217 0.738461 Hf\n0.665756 0.404217 0.261539 Hf\n0.334244 0.595783 0.738461 Hf\n0.141695 0.141695 0.000000 Hf\n0.858305 0.858305 0.000000 Hf\n0.745198 0.000000 0.745198 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.254802 0.000000 0.254802 Fe\n0.000000 0.500000 0.000000 Fe\n0.488040 0.139308 0.348732 Si\n0.511960 0.860692 0.651268 Si\n0.209423 0.860692 0.348732 Si\n0.790577 0.139308 0.651268 Si\n0.702223 0.702223 0.000000 Si\n0.297777 0.297777 0.000000 Si\n0.500000 0.741404 0.241404 Si\n0.500000 0.258596 0.758596 Si\n0.000000 0.254359 0.254359 Si\n0.214338 0.714338 0.500000 Si\n0.000000 0.745641 0.745641 Si\n0.785662 0.285662 0.500000 Si\n",
"nsites": 24,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Hf-Si",
"density": 8.59755087122053,
"density_atomic": 0.07129031628350979,
"volume": 336.6516134471332,
"volume_molar": 8.447347513582269,
"formula_full": "Hf6 Fe6 Si12",
"formula_reduced": "HfFeSi2",
"formula_anonymous": "ABC2",
"energy": -191.268897,
"energy_per_atom": -7.969537375000001,
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"energy_uncorrected": -192.120897,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.990000Z",
"spacegroup": 71
},
{
"id": "mp-510055",
"created_at": "2022-09-04T14:39:47.916892Z",
"structure_string": "Co4 B4 O10\n1.0\n3.191600 0.000000 0.000000\n-0.214732 6.214557 0.000000\n-0.103715 -2.316023 9.049313\nCo B O\n4 4 10\ndirect\n0.271209 0.787410 0.641218 Co\n0.728791 0.212590 0.358782 Co\n0.763434 0.627380 0.898105 Co\n0.236566 0.372620 0.101895 Co\n0.301851 0.318364 0.644927 B\n0.698149 0.681636 0.355073 B\n0.666134 0.119883 0.830847 B\n0.333866 0.880117 0.169153 B\n0.737921 0.303395 0.945833 O\n0.262079 0.696605 0.054167 O\n0.782665 0.908238 0.818863 O\n0.217335 0.091762 0.181137 O\n0.261251 0.523594 0.741568 O\n0.738749 0.476406 0.258432 O\n0.440377 0.140624 0.701689 O\n0.559623 0.859376 0.298311 O\n0.228292 0.276192 0.497586 O\n0.771708 0.723808 0.502414 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Co-O",
"density": 4.061163439939817,
"density_atomic": 0.10028552745046788,
"volume": 179.48751387771676,
"volume_molar": 6.0049948513003555,
"formula_full": "Co4 B4 O10",
"formula_reduced": "Co2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -143.45331754,
"energy_per_atom": -7.9696287522222224,
"energy_above_hull": null,
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"energy_uncorrected": -130.03131754,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.014000Z",
"spacegroup": 2
},
{
"id": "mp-1233333",
"created_at": "2022-09-04T14:47:59.476391Z",
"structure_string": "Ca1 V1 Fe1 P4 O14\n1.0\n4.907311 0.025422 0.078448\n0.029439 8.150219 -0.007377\n-2.190364 0.006935 6.853059\nCa V Fe P O\n1 1 1 4 14\ndirect\n0.199018 0.934018 0.744868 Ca\n0.212032 0.499297 0.735912 V\n0.768422 0.012449 0.263881 Fe\n0.378194 0.205532 0.490194 P\n0.221432 0.769654 0.124808 P\n0.765332 0.266464 0.885743 P\n0.608803 0.698331 0.510354 P\n0.034404 0.296652 0.824049 O\n0.147535 0.675379 0.933339 O\n0.147210 0.071792 0.456150 O\n0.269409 0.377102 0.504904 O\n0.399853 0.704545 0.635910 O\n0.593676 0.420363 0.899317 O\n0.561513 0.147496 0.713821 O\n0.429383 0.657348 0.289482 O\n0.391759 0.923008 0.093808 O\n0.567500 0.190762 0.358471 O\n0.742324 0.869747 0.509983 O\n0.827622 0.562672 0.567120 O\n0.829989 0.151221 0.058720 O\n0.960199 0.816072 0.186058 O\n",
"nsites": 21,
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"elements": [
"Ca",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P-V",
"density": 2.982169041980284,
"density_atomic": 0.0762281963799796,
"volume": 275.48861179031377,
"volume_molar": 7.900148561801263,
"formula_full": "Ca1 V1 Fe1 P4 O14",
"formula_reduced": "CaVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -167.36242144000002,
"energy_per_atom": -7.969639116190477,
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"updated_at": "2021-11-28T01:38:27.564000Z",
"spacegroup": 1
},
{
"id": "mp-1214176",
"created_at": "2022-09-04T14:43:13.792621Z",
"structure_string": "Ca8 B20 Cl4 O36\n1.0\n6.346291 0.000000 0.000000\n0.000000 11.276610 0.000000\n0.000000 0.000000 11.414669\nCa B Cl O\n8 20 4 36\ndirect\n0.149795 0.037030 0.746213 Ca\n0.149795 0.962970 0.253787 Ca\n0.649795 0.537030 0.753787 Ca\n0.649795 0.462970 0.246213 Ca\n0.317909 0.254775 0.467539 Ca\n0.317909 0.745225 0.532461 Ca\n0.817909 0.754775 0.032461 Ca\n0.817909 0.245225 0.967539 Ca\n0.314391 0.721305 0.194605 B\n0.314391 0.278695 0.805395 B\n0.814391 0.221305 0.305395 B\n0.814391 0.778695 0.694605 B\n0.356408 0.247974 0.026736 B\n0.356408 0.752026 0.973264 B\n0.856408 0.747974 0.473264 B\n0.856408 0.252026 0.526736 B\n0.191842 0.512495 0.236460 B\n0.191842 0.487505 0.763540 B\n0.691842 0.012495 0.263540 B\n0.691842 0.987505 0.736460 B\n0.455547 0.178897 0.226530 B\n0.455547 0.821103 0.773470 B\n0.955547 0.678897 0.273470 B\n0.955547 0.321103 0.726530 B\n0.128632 0.290516 0.193023 B\n0.128632 0.709484 0.806977 B\n0.628632 0.790516 0.306977 B\n0.628632 0.209484 0.693023 B\n0.997826 0.000000 0.000000 Cl\n0.497826 0.500000 0.500000 Cl\n0.234475 0.000000 0.500000 Cl\n0.734475 0.500000 0.000000 Cl\n0.512523 0.217754 0.106101 O\n0.512523 0.782246 0.893899 O\n0.012523 0.717754 0.393899 O\n0.012523 0.282246 0.606101 O\n0.424686 0.756956 0.086595 O\n0.424686 0.243044 0.913405 O\n0.924686 0.256956 0.413405 O\n0.924686 0.743044 0.586595 O\n0.350675 0.592279 0.214506 O\n0.350675 0.407721 0.785494 O\n0.850675 0.092279 0.285494 O\n0.850675 0.907721 0.714506 O\n0.585137 0.245714 0.312962 O\n0.585137 0.754286 0.687038 O\n0.085137 0.745714 0.187038 O\n0.085137 0.254286 0.812962 O\n0.401754 0.205278 0.710274 O\n0.401754 0.794722 0.289726 O\n0.901754 0.705278 0.789726 O\n0.901754 0.294722 0.210274 O\n0.492063 0.048676 0.236116 O\n0.492063 0.951324 0.763884 O\n0.992063 0.548676 0.263884 O\n0.992063 0.451324 0.736116 O\n0.232606 0.190344 0.252305 O\n0.232606 0.809656 0.747695 O\n0.732606 0.690344 0.247695 O\n0.732606 0.309656 0.752305 O\n0.158260 0.280984 0.061971 O\n0.158260 0.719016 0.938029 O\n0.658260 0.780984 0.438029 O\n0.658260 0.219016 0.561971 O\n0.250372 0.396328 0.234967 O\n0.250372 0.603672 0.765033 O\n0.750372 0.896328 0.265033 O\n0.750372 0.103672 0.734967 O\n",
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],
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"density": 2.550377235124203,
"density_atomic": 0.08324287043541248,
"volume": 816.8867753396454,
"volume_molar": 7.234422273643885,
"formula_full": "Ca8 B20 Cl4 O36",
"formula_reduced": "Ca2B5ClO9",
"formula_anonymous": "AB2C5D9",
"energy": -541.9397291299999,
"energy_per_atom": -7.9697018989705875,
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"updated_at": "2021-11-28T01:36:03.732000Z",
"spacegroup": 34
},
{
"id": "mp-1228234",
"created_at": "2022-09-04T14:46:14.840750Z",
"structure_string": "Ba3 Sr1 Er2 Mo2 O12\n1.0\n5.945623 0.000000 0.000000\n2.915458 5.191304 0.000000\n2.842288 1.670358 9.774867\nBa Sr Er Mo O\n3 1 2 2 12\ndirect\n0.374616 0.375259 0.875879 Ba\n0.874970 0.875277 0.374177 Ba\n0.125494 0.124118 0.625134 Ba\n0.624803 0.625769 0.124689 Sr\n0.999772 0.999496 0.000830 Er\n0.500292 0.500595 0.499064 Er\n0.749378 0.749844 0.751102 Mo\n0.250866 0.250029 0.248865 Mo\n0.864460 0.864780 0.869779 O\n0.366627 0.368286 0.365078 O\n0.634673 0.633321 0.632612 O\n0.134205 0.133549 0.132632 O\n0.656768 0.099496 0.621177 O\n0.163422 0.600483 0.120803 O\n0.840332 0.403066 0.882966 O\n0.342584 0.899486 0.378169 O\n0.117268 0.602091 0.639457 O\n0.618381 0.097077 0.138804 O\n0.382340 0.897450 0.861772 O\n0.878750 0.400527 0.357011 O\n",
"nsites": 20,
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"density": 6.703610542580118,
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"volume": 301.70651380353235,
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"formula_full": "Ba3 Sr1 Er2 Mo2 O12",
"formula_reduced": "Ba3SrEr2(MoO6)2",
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},
{
"id": "mp-1227786",
"created_at": "2022-09-04T14:47:25.647074Z",
"structure_string": "Ca2 Ti1 Si2 Sn1 O10\n1.0\n5.564105 0.000000 0.000000\n-1.503810 5.363121 0.000000\n-1.775494 -2.323261 6.604485\nCa Ti Si Sn O\n2 1 2 1 10\ndirect\n0.172825 0.837957 0.755256 Ca\n0.827175 0.162043 0.244744 Ca\n0.500000 0.500000 0.000000 Ti\n0.176144 0.814519 0.246484 Si\n0.823856 0.185481 0.753516 Si\n0.500000 0.500000 0.500000 Sn\n0.237810 0.109160 0.406558 O\n0.121437 0.251352 0.912845 O\n0.762190 0.890840 0.593442 O\n0.878563 0.748648 0.087155 O\n0.577254 0.421714 0.240852 O\n0.422746 0.578286 0.759148 O\n0.610389 0.189354 0.878286 O\n0.173456 0.607172 0.376747 O\n0.389611 0.810646 0.121714 O\n0.826544 0.392828 0.623253 O\n",
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"volume": 197.08422799640007,
"volume_molar": 7.417931016064087,
"formula_full": "Ca2 Ti1 Si2 Sn1 O10",
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{
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"updated_at": "2021-11-28T01:38:44.486000Z",
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},
{
"id": "mp-26712",
"created_at": "2022-09-04T14:45:41.220321Z",
"structure_string": "Li2 V4 P6 O24\n1.0\n7.365152 -4.294619 0.000000\n7.365152 4.294619 0.000000\n4.860960 0.000000 7.004305\nLi V P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.859194 0.859194 0.859194 V\n0.640806 0.640806 0.640806 V\n0.359194 0.359194 0.359194 V\n0.140806 0.140806 0.140806 V\n0.960074 0.250000 0.539926 P\n0.539926 0.960074 0.250000 P\n0.250000 0.539926 0.960074 P\n0.750000 0.460074 0.039926 P\n0.460074 0.039926 0.750000 P\n0.039926 0.750000 0.460074 P\n0.056113 0.915057 0.267918 O\n0.875949 0.691633 0.501804 O\n0.501804 0.875949 0.691633 O\n0.767918 0.415057 0.556113 O\n0.732082 0.943887 0.084943 O\n0.084943 0.732082 0.943887 O\n0.415057 0.556113 0.767918 O\n0.375949 0.001804 0.191633 O\n0.443887 0.232082 0.584943 O\n0.808367 0.624051 0.998196 O\n0.998196 0.808367 0.624051 O\n0.691633 0.501804 0.875949 O\n0.308367 0.498196 0.124051 O\n0.943887 0.084943 0.732082 O\n0.191633 0.375949 0.001804 O\n0.556113 0.767918 0.415057 O\n0.001804 0.191633 0.375949 O\n0.584943 0.443887 0.232082 O\n0.915057 0.267918 0.056113 O\n0.267918 0.056113 0.915057 O\n0.232082 0.584943 0.443887 O\n0.498196 0.124051 0.308367 O\n0.124051 0.308367 0.498196 O\n0.624051 0.998196 0.808367 O\n",
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},
{
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"structure_string": "Sr16 Nb8 O36\n1.0\n8.964883 5.380738 0.000000\n-8.964883 5.380738 0.000000\n0.000000 3.722306 9.762558\nSr Nb O\n16 8 36\ndirect\n0.659853 0.128625 0.136630 Sr\n0.247722 0.752278 0.250000 Sr\n0.241402 0.417162 0.135572 Sr\n0.128625 0.659853 0.636630 Sr\n0.871375 0.340147 0.363370 Sr\n0.961060 0.792739 0.121288 Sr\n0.752278 0.247722 0.750000 Sr\n0.582838 0.758598 0.364428 Sr\n0.792739 0.961060 0.621287 Sr\n0.576365 0.423635 0.250000 Sr\n0.340147 0.871375 0.863370 Sr\n0.423635 0.576365 0.750000 Sr\n0.417162 0.241402 0.635572 Sr\n0.207261 0.038940 0.378713 Sr\n0.038940 0.207261 0.878713 Sr\n0.758598 0.582838 0.864428 Sr\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.164842 0.335038 0.495901 Nb\n0.923618 0.076382 0.250000 Nb\n0.835158 0.664962 0.504099 Nb\n0.664962 0.835158 0.004099 Nb\n0.335038 0.164842 0.995901 Nb\n0.076382 0.923618 0.750000 Nb\n0.499219 0.816926 0.132186 O\n0.396117 0.899133 0.375933 O\n0.107548 0.120094 0.122146 O\n0.955127 0.289248 0.127359 O\n0.183074 0.500781 0.367814 O\n0.030850 0.203378 0.357456 O\n0.796622 0.969150 0.142544 O\n0.953716 0.244473 0.600736 O\n0.687753 0.683017 0.119403 O\n0.800138 0.452063 0.111842 O\n0.710752 0.044873 0.372641 O\n0.879906 0.892452 0.377854 O\n0.723098 0.571478 0.389261 O\n0.899133 0.396117 0.875933 O\n0.428522 0.276902 0.110739 O\n0.683017 0.687753 0.619403 O\n0.452063 0.800138 0.611842 O\n0.244473 0.953716 0.100736 O\n0.547937 0.199862 0.388158 O\n0.755527 0.046284 0.899264 O\n0.316983 0.312247 0.380597 O\n0.571478 0.723098 0.889261 O\n0.276902 0.428522 0.610739 O\n0.100867 0.603883 0.124067 O\n0.120094 0.107548 0.622146 O\n0.289248 0.955127 0.627359 O\n0.046284 0.755527 0.399264 O\n0.199862 0.547937 0.888158 O\n0.312247 0.316983 0.880597 O\n0.203378 0.030850 0.857456 O\n0.969150 0.796622 0.642544 O\n0.816926 0.499219 0.632186 O\n0.892452 0.879906 0.877854 O\n0.044873 0.710752 0.872641 O\n0.603883 0.100867 0.624067 O\n0.500781 0.183074 0.867814 O\n",
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}
]
}