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{
"id": "mp-1174567",
"created_at": "2022-09-04T14:39:19.617272Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.958013 0.000000 0.000000\n-1.479007 2.552174 0.220871\n0.000000 -0.008511 19.905922\nLi Mn Co O\n5 2 1 8\ndirect\n0.879565 0.759130 0.361306 Li\n0.123484 0.246967 0.629549 Li\n0.376516 0.753033 0.870451 Li\n0.620435 0.240870 0.138694 Li\n0.250000 0.500000 0.250000 Li\n0.000561 0.001122 0.998317 Mn\n0.499439 0.998878 0.501683 Mn\n0.750000 0.500000 0.750000 Co\n0.813898 0.627797 0.558305 O\n0.064540 0.129079 0.806381 O\n0.316849 0.633698 0.049453 O\n0.561994 0.123989 0.314017 O\n0.938006 0.876011 0.185983 O\n0.183151 0.366302 0.450547 O\n0.435460 0.870921 0.693619 O\n0.686102 0.372203 0.941695 O\n",
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"formula_full": "Li5 Mn2 Co1 O8",
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{
"id": "mp-6669",
"created_at": "2022-09-04T14:39:19.622383Z",
"structure_string": "Sr10 P6 O24 F2\n1.0\n4.924929 -8.530227 0.000000\n4.924929 8.530227 0.000000\n0.000000 0.000000 7.359152\nSr P O F\n10 6 24 2\ndirect\n0.666667 0.333333 0.499561 Sr\n0.333333 0.666667 0.999561 Sr\n0.333333 0.666667 0.500439 Sr\n0.666667 0.333333 0.000439 Sr\n0.758080 0.011360 0.750000 Sr\n0.746719 0.758080 0.250000 Sr\n0.011360 0.253281 0.250000 Sr\n0.988640 0.746719 0.750000 Sr\n0.253281 0.241920 0.750000 Sr\n0.241920 0.988640 0.250000 Sr\n0.031170 0.399102 0.750000 P\n0.632068 0.031170 0.250000 P\n0.399102 0.367932 0.250000 P\n0.600898 0.632068 0.750000 P\n0.367932 0.968830 0.750000 P\n0.968830 0.600898 0.250000 P\n0.118729 0.582014 0.750000 O\n0.536715 0.118729 0.250000 O\n0.582014 0.463285 0.250000 O\n0.417986 0.536715 0.750000 O\n0.463285 0.881271 0.750000 O\n0.881271 0.417986 0.250000 O\n0.344226 0.260662 0.421136 O\n0.083564 0.344226 0.921136 O\n0.260662 0.916436 0.921136 O\n0.739338 0.083564 0.421136 O\n0.916436 0.655774 0.421136 O\n0.655774 0.739338 0.921136 O\n0.655774 0.739338 0.578864 O\n0.916436 0.655774 0.078864 O\n0.739338 0.083564 0.078864 O\n0.260662 0.916436 0.578864 O\n0.083564 0.344226 0.578864 O\n0.344226 0.260662 0.078864 O\n0.149753 0.669752 0.250000 O\n0.480001 0.149753 0.750000 O\n0.669752 0.519999 0.750000 O\n0.330248 0.480001 0.250000 O\n0.519999 0.850247 0.250000 O\n0.850247 0.330248 0.750000 O\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n",
"nsites": 42,
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"elements": [
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"O",
"F"
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"chemical_system": "F-O-P-Sr",
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"density_atomic": 0.06792520522197174,
"volume": 618.327171228248,
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"formula_full": "Sr10 P6 O24 F2",
"formula_reduced": "Sr5P3O12F",
"formula_anonymous": "AB3C5D12",
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"spacegroup": 176
},
{
"id": "mp-1210202",
"created_at": "2022-09-04T14:39:19.654096Z",
"structure_string": "Na4 Hg4 H8 Cl12\n1.0\n0.000000 -4.305356 0.000000\n-7.620708 0.000000 0.000000\n0.000000 0.000000 -19.699834\nNa Hg H Cl\n4 4 8 12\ndirect\n0.750000 0.505878 0.676975 Na\n0.250000 0.494122 0.323025 Na\n0.250000 0.994122 0.176975 Na\n0.750000 0.005878 0.823025 Na\n0.750000 0.940581 0.587144 Hg\n0.250000 0.059419 0.412856 Hg\n0.250000 0.559419 0.087144 Hg\n0.750000 0.440581 0.912856 Hg\n0.750000 0.952797 0.950904 H\n0.250000 0.047203 0.049096 H\n0.250000 0.547203 0.450904 H\n0.750000 0.452797 0.549096 H\n0.750000 0.661381 0.304934 H\n0.250000 0.338619 0.695066 H\n0.250000 0.838619 0.804934 H\n0.750000 0.161381 0.195066 H\n0.750000 0.788056 0.139535 Cl\n0.250000 0.211944 0.860465 Cl\n0.250000 0.711944 0.639535 Cl\n0.750000 0.288056 0.360465 Cl\n0.750000 0.809461 0.476404 Cl\n0.250000 0.190539 0.523596 Cl\n0.250000 0.690539 0.976404 Cl\n0.750000 0.309461 0.023596 Cl\n0.750000 0.625594 0.813379 Cl\n0.250000 0.374406 0.186621 Cl\n0.250000 0.874406 0.313379 Cl\n0.750000 0.125594 0.686621 Cl\n",
"nsites": 28,
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"elements": [
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"H",
"Cl"
],
"chemical_system": "Cl-H-Hg-Na",
"density": 3.4113076526471353,
"density_atomic": 0.043320262084277174,
"volume": 646.3488135304341,
"volume_molar": 13.901441196925953,
"formula_full": "Na4 Hg4 H8 Cl12",
"formula_reduced": "NaHgH2Cl3",
"formula_anonymous": "ABC2D3",
"energy": -65.12789906,
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"updated_at": "2021-11-28T01:34:26.711000Z",
"spacegroup": 62
},
{
"id": "mp-1019745",
"created_at": "2022-09-04T14:39:19.617500Z",
"structure_string": "K4 Ca6 Si6 O20\n1.0\n5.379761 5.224106 0.000000\n-5.379761 5.224106 0.000000\n0.000000 4.630228 8.782946\nK Ca Si O\n4 6 6 20\ndirect\n0.230733 0.473549 0.511023 K\n0.526451 0.769267 0.988977 K\n0.769267 0.526451 0.488977 K\n0.473549 0.230733 0.011023 K\n0.369689 0.630311 0.750000 Ca\n0.630311 0.369689 0.250000 Ca\n0.221704 0.983909 0.522082 Ca\n0.016091 0.778296 0.977918 Ca\n0.778296 0.016091 0.477918 Ca\n0.983909 0.221704 0.022082 Ca\n0.575908 0.852475 0.292447 Si\n0.147525 0.424092 0.207553 Si\n0.424092 0.147525 0.707553 Si\n0.852475 0.575908 0.792447 Si\n0.159302 0.840698 0.250000 Si\n0.840698 0.159302 0.750000 Si\n0.689685 0.680189 0.733355 O\n0.319811 0.310315 0.766645 O\n0.310315 0.319811 0.266645 O\n0.680189 0.689685 0.233355 O\n0.119858 0.614970 0.263046 O\n0.385030 0.880142 0.236954 O\n0.880142 0.385030 0.736954 O\n0.614970 0.119858 0.763046 O\n0.493719 0.787082 0.480905 O\n0.212918 0.506281 0.019095 O\n0.506281 0.212918 0.519095 O\n0.787082 0.493719 0.980905 O\n0.066156 0.696241 0.727099 O\n0.303759 0.933844 0.772901 O\n0.933844 0.303759 0.272901 O\n0.696241 0.066156 0.227099 O\n0.139448 0.971770 0.092369 O\n0.028230 0.860552 0.407631 O\n0.860552 0.028230 0.907631 O\n0.971770 0.139448 0.592369 O\n",
"nsites": 36,
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"elements": [
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"O"
],
"chemical_system": "Ca-K-O-Si",
"density": 2.9780014346849737,
"density_atomic": 0.07292179153985658,
"volume": 493.67958795038135,
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"formula_full": "K4 Ca6 Si6 O20",
"formula_reduced": "K2Ca3Si3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -263.08756031,
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"spacegroup": 15
},
{
"id": "mp-20381",
"created_at": "2022-09-04T14:39:19.647211Z",
"structure_string": "Hf6 Ga6 Pd6\n1.0\n3.602099 -6.239018 0.000000\n3.602099 6.239018 0.000000\n0.000000 0.000000 6.946320\nHf Ga Pd\n6 6 6\ndirect\n0.612010 0.591446 0.250000 Hf\n0.020564 0.408554 0.750000 Hf\n0.408554 0.020564 0.250000 Hf\n0.979436 0.387990 0.250000 Hf\n0.387990 0.979436 0.750000 Hf\n0.591446 0.612010 0.750000 Hf\n0.268373 0.268373 0.500000 Ga\n0.731627 0.000000 0.500000 Ga\n0.000000 0.731627 0.500000 Ga\n0.731627 0.000000 0.000000 Ga\n0.268373 0.268373 0.000000 Ga\n0.000000 0.731627 0.000000 Ga\n0.333333 0.666667 0.469362 Pd\n0.000000 0.000000 0.750000 Pd\n0.000000 0.000000 0.250000 Pd\n0.333333 0.666667 0.030638 Pd\n0.666667 0.333333 0.530638 Pd\n0.666667 0.333333 0.969362 Pd\n",
"nsites": 18,
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"elements": [
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"Ga",
"Pd"
],
"chemical_system": "Ga-Hf-Pd",
"density": 11.31677883310058,
"density_atomic": 0.057652194048161215,
"volume": 312.21708552779876,
"volume_molar": 10.445640204029793,
"formula_full": "Hf6 Ga6 Pd6",
"formula_reduced": "HfGaPd",
"formula_anonymous": "ABC",
"energy": -121.97876152,
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"spacegroup": 190
},
{
"id": "mp-1178515",
"created_at": "2022-09-04T14:39:19.665199Z",
"structure_string": "Ba2 Y2 F10\n1.0\n3.915484 0.000000 0.000000\n0.000000 3.916010 0.000000\n0.000000 0.000000 13.515421\nBa Y F\n2 2 10\ndirect\n0.000000 0.993498 0.750000 Ba\n0.000000 0.006502 0.250000 Ba\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.493954 0.907275 F\n0.000000 0.493954 0.592725 F\n0.000000 0.506046 0.407275 F\n0.000000 0.506046 0.092725 F\n0.500000 0.003680 0.407322 F\n0.500000 0.996320 0.907322 F\n0.500000 0.996320 0.592678 F\n0.500000 0.003680 0.092678 F\n0.500000 0.492602 0.750000 F\n0.500000 0.507398 0.250000 F\n",
"nsites": 14,
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"density": 5.1478919828398695,
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"volume": 207.2329570761866,
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"formula_full": "Ba2 Y2 F10",
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{
"id": "mp-1190617",
"created_at": "2022-09-04T14:39:20.732286Z",
"structure_string": "Dy2 Mn12 P7\n1.0\n4.651355 -8.056384 0.000000\n4.651355 8.056384 0.000000\n0.000000 0.000000 3.602456\nDy Mn P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Dy\n0.333333 0.666667 0.500000 Dy\n0.376298 0.951175 0.000000 Mn\n0.048825 0.425123 0.000000 Mn\n0.574877 0.623702 0.000000 Mn\n0.879212 0.723250 0.000000 Mn\n0.276750 0.155962 0.000000 Mn\n0.844038 0.120788 0.000000 Mn\n0.955028 0.563555 0.500000 Mn\n0.436445 0.391473 0.500000 Mn\n0.608527 0.044972 0.500000 Mn\n0.123044 0.896184 0.500000 Mn\n0.103816 0.226860 0.500000 Mn\n0.773140 0.876956 0.500000 Mn\n0.119212 0.708577 0.000000 P\n0.291423 0.410635 0.000000 P\n0.589365 0.880788 0.000000 P\n0.718141 0.591974 0.500000 P\n0.408026 0.126168 0.500000 P\n0.873832 0.281859 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
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"formula_full": "Dy2 Mn12 P7",
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{
"id": "mp-1246620",
"created_at": "2022-09-04T14:39:20.974666Z",
"structure_string": "Dy2 Mg2 Mo2 S8\n1.0\n6.673245 -0.000065 3.852866\n2.241010 6.230330 3.824010\n0.034467 -0.010967 7.646034\nDy Mg Mo S\n2 2 2 8\ndirect\n0.500002 0.500018 0.499979 Dy\n0.999997 0.499991 0.500016 Dy\n0.873232 0.876770 0.876769 Mg\n0.126772 0.123232 0.123229 Mg\n0.500002 0.499994 0.000000 Mo\n0.500000 0.999998 0.500005 Mo\n0.718299 0.753465 0.753463 S\n0.265324 0.237130 0.732228 S\n0.265321 0.732230 0.237123 S\n0.725226 0.246537 0.246532 S\n0.734661 0.267769 0.762872 S\n0.274776 0.753456 0.753469 S\n0.281698 0.246527 0.246547 S\n0.734694 0.762879 0.267769 S\n",
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"formula_full": "Dy2 Mg2 Mo2 S8",
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"energy": -88.23237631,
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{
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"structure_string": "Li11 Y14 Ti14 S14 O35\n1.0\n8.909345 0.000000 0.000000\n2.670760 10.999295 0.000000\n1.742734 1.006080 12.400214\nLi Y Ti S O\n11 14 14 14 35\ndirect\n0.649119 0.000013 0.290165 Li\n0.223750 0.000069 0.929452 Li\n0.635548 0.999976 0.790198 Li\n0.500000 0.000000 0.500000 Li\n0.364452 0.000024 0.209802 Li\n0.350881 0.999987 0.709835 Li\n0.208864 0.000017 0.429530 Li\n0.068968 0.999963 0.150200 Li\n0.776250 0.999931 0.070548 Li\n0.931032 0.000037 0.849800 Li\n0.791136 0.999983 0.570470 Li\n0.665349 0.673662 0.165373 Y\n0.624066 0.326188 0.404983 Y\n0.478548 0.326437 0.118919 Y\n0.375934 0.673812 0.595017 Y\n0.521452 0.673563 0.881081 Y\n0.092836 0.674601 0.023277 Y\n0.234426 0.673959 0.309428 Y\n0.048055 0.326131 0.262719 Y\n0.334651 0.326338 0.834627 Y\n0.189244 0.326826 0.548342 Y\n0.907164 0.325399 0.976723 Y\n0.951945 0.673869 0.737281 Y\n0.810756 0.673174 0.451658 Y\n0.765574 0.326041 0.690572 Y\n0.623859 0.817614 0.655616 Ti\n0.480471 0.817599 0.370435 Ti\n0.339275 0.820999 0.083275 Ti\n0.660725 0.179001 0.916725 Ti\n0.519529 0.182401 0.629565 Ti\n0.236904 0.179116 0.057740 Ti\n0.376141 0.182386 0.344384 Ti\n0.192919 0.821185 0.796670 Ti\n0.049952 0.825322 0.512449 Ti\n0.909287 0.821085 0.228922 Ti\n0.763096 0.820884 0.942260 Ti\n0.807081 0.178815 0.203330 Ti\n0.090713 0.178915 0.771078 Ti\n0.950048 0.174678 0.487551 Ti\n0.688075 0.590051 0.672361 S\n0.545393 0.589912 0.386124 S\n0.400096 0.589294 0.101482 S\n0.599904 0.410706 0.898518 S\n0.311925 0.409949 0.327639 S\n0.454607 0.410088 0.613876 S\n0.165825 0.410500 0.042920 S\n0.973766 0.589345 0.241813 S\n0.261399 0.589214 0.816840 S\n0.118218 0.588003 0.529354 S\n0.834175 0.589500 0.957080 S\n0.738601 0.410786 0.183160 S\n0.026234 0.410655 0.758187 S\n0.881782 0.411997 0.470646 S\n0.697658 0.811189 0.300281 O\n0.557326 0.799264 0.014383 O\n0.268848 0.810594 0.941003 O\n0.695346 0.811322 0.799505 O\n0.553779 0.811592 0.513493 O\n0.589747 0.188680 0.273347 O\n0.412535 0.811201 0.227430 O\n0.442674 0.200736 0.985617 O\n0.587465 0.188799 0.772570 O\n0.570774 0.999974 0.643125 O\n0.429226 0.000026 0.356875 O\n0.410253 0.811320 0.726653 O\n0.267986 0.812594 0.441988 O\n0.446221 0.188408 0.486507 O\n0.304654 0.188678 0.200495 O\n0.126604 0.809917 0.156959 O\n0.277357 0.000014 0.074606 O\n0.160756 0.187523 0.415160 O\n0.987352 0.797452 0.372743 O\n0.302342 0.188811 0.699719 O\n0.128463 0.797452 0.656243 O\n0.017907 0.190057 0.129799 O\n0.839362 0.810672 0.086027 O\n0.722643 0.999986 0.925394 O\n0.871537 0.202548 0.343757 O\n0.854417 0.999956 0.209427 O\n0.160638 0.189328 0.913973 O\n0.000000 0.000000 0.500000 O\n0.982093 0.809943 0.870201 O\n0.145583 0.000044 0.790573 O\n0.012648 0.202548 0.627257 O\n0.839244 0.812477 0.584840 O\n0.731152 0.189406 0.058997 O\n0.732014 0.187406 0.558012 O\n0.873396 0.190083 0.843041 O\n",
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{
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"structure_string": "Na1 Mg14 Bi1\n1.0\n6.470618 0.055838 0.000000\n-3.186952 5.519962 0.000000\n0.000000 0.000000 10.549014\nNa Mg Bi\n1 14 1\ndirect\n0.166172 0.333085 0.125000 Na\n0.166681 0.333340 0.625000 Mg\n0.165867 0.832933 0.625000 Mg\n0.667492 0.331739 0.125000 Mg\n0.666550 0.334022 0.625000 Mg\n0.667492 0.835752 0.125000 Mg\n0.666550 0.832527 0.625000 Mg\n0.337136 0.169771 0.382294 Mg\n0.337136 0.169771 0.867706 Mg\n0.337136 0.667367 0.382294 Mg\n0.337136 0.667367 0.867706 Mg\n0.829611 0.164806 0.380288 Mg\n0.829611 0.164806 0.869712 Mg\n0.827509 0.663755 0.377887 Mg\n0.827509 0.663755 0.872113 Mg\n0.170408 0.835203 0.125000 Bi\n",
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{
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{
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"structure_string": "K4 Co2 H24 Se4 O28\n1.0\n0.034279 0.000000 6.425888\n9.035222 0.000000 -2.272673\n0.000000 12.669031 0.000000\nK Co H Se O\n4 2 24 4 28\ndirect\n0.346783 0.629309 0.150149 K\n0.653217 0.870691 0.650149 K\n0.653217 0.370691 0.849851 K\n0.346783 0.129309 0.349851 K\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.314809 0.710731 0.412794 H\n0.685191 0.789269 0.912794 H\n0.685191 0.289269 0.587206 H\n0.314809 0.210731 0.087206 H\n0.095010 0.743627 0.372076 H\n0.904990 0.756373 0.872076 H\n0.904990 0.256373 0.627924 H\n0.095010 0.243627 0.127924 H\n0.925607 0.234353 0.398841 H\n0.074393 0.265647 0.898841 H\n0.074393 0.765647 0.601159 H\n0.925607 0.734353 0.101159 H\n0.001895 0.362128 0.314535 H\n0.998105 0.137872 0.814535 H\n0.998105 0.637872 0.685465 H\n0.001895 0.862128 0.185465 H\n0.321615 0.388516 0.560740 H\n0.678385 0.111484 0.060740 H\n0.678385 0.611484 0.439260 H\n0.321615 0.888516 0.939260 H\n0.328579 0.525855 0.637717 H\n0.671421 0.974145 0.137717 H\n0.671421 0.474145 0.362283 H\n0.328579 0.025855 0.862283 H\n0.730811 0.910399 0.358392 Se\n0.269189 0.589601 0.858392 Se\n0.269189 0.089601 0.641608 Se\n0.730811 0.410399 0.141608 Se\n0.569741 0.903621 0.253296 O\n0.430259 0.596379 0.753296 O\n0.430259 0.096379 0.746704 O\n0.569741 0.403621 0.246704 O\n0.754020 0.071151 0.421295 O\n0.245980 0.428849 0.921295 O\n0.245980 0.928849 0.578705 O\n0.754020 0.571151 0.078705 O\n0.611902 0.774961 0.441595 O\n0.388098 0.725039 0.941595 O\n0.388098 0.225039 0.558405 O\n0.611902 0.274961 0.058405 O\n0.972710 0.888320 0.320629 O\n0.027290 0.611680 0.820629 O\n0.027290 0.111680 0.679371 O\n0.972710 0.388320 0.179371 O\n0.168819 0.663634 0.387994 O\n0.831181 0.836366 0.887994 O\n0.831181 0.336366 0.612006 O\n0.168819 0.163634 0.112006 O\n0.027130 0.332757 0.388172 O\n0.972870 0.167243 0.888172 O\n0.972870 0.667243 0.611828 O\n0.027130 0.832757 0.111828 O\n0.283510 0.485916 0.566041 O\n0.716490 0.014084 0.066041 O\n0.716490 0.514084 0.433959 O\n0.283510 0.985916 0.933959 O\n",
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]
}