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{
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"results": [
{
"id": "mp-16673",
"created_at": "2022-09-04T14:47:08.505546Z",
"structure_string": "Sm4 Mo20 O32\n1.0\n9.278038 0.000000 0.000000\n0.000000 8.386174 0.000000\n0.000000 3.534454 10.149530\nSm Mo O\n4 20 32\ndirect\n0.014882 0.694628 0.038383 Sm\n0.514882 0.305372 0.461617 Sm\n0.985118 0.305372 0.961617 Sm\n0.485118 0.694628 0.538383 Sm\n0.354127 0.990539 0.078129 Mo\n0.854127 0.009461 0.421871 Mo\n0.645873 0.009461 0.921871 Mo\n0.145873 0.990539 0.578129 Mo\n0.360567 0.203264 0.772093 Mo\n0.860567 0.796736 0.727907 Mo\n0.639433 0.796736 0.227907 Mo\n0.139433 0.203264 0.272093 Mo\n0.375207 0.801741 0.863611 Mo\n0.875207 0.198259 0.636389 Mo\n0.624793 0.198259 0.136389 Mo\n0.124793 0.801741 0.363611 Mo\n0.360934 0.597934 0.188560 Mo\n0.860934 0.402066 0.311440 Mo\n0.639066 0.402066 0.811440 Mo\n0.139066 0.597934 0.688560 Mo\n0.351796 0.390632 0.982016 Mo\n0.851796 0.609368 0.517984 Mo\n0.648204 0.609368 0.017984 Mo\n0.148204 0.390632 0.482016 Mo\n0.502020 0.580402 0.865712 O\n0.002020 0.419598 0.634288 O\n0.497980 0.419598 0.134288 O\n0.997980 0.580402 0.365712 O\n0.282121 0.375069 0.326587 O\n0.782121 0.624931 0.173413 O\n0.717879 0.624931 0.673413 O\n0.217879 0.375069 0.826587 O\n0.293741 0.792050 0.682106 O\n0.793741 0.207950 0.817894 O\n0.706259 0.207950 0.317894 O\n0.206259 0.792050 0.182106 O\n0.289553 0.190079 0.589749 O\n0.789553 0.809921 0.910251 O\n0.710447 0.809921 0.410251 O\n0.210447 0.190079 0.089749 O\n0.250832 0.603881 0.509533 O\n0.750832 0.396119 0.990467 O\n0.749168 0.396119 0.490467 O\n0.249168 0.603881 0.009533 O\n0.511284 0.012430 0.768564 O\n0.011284 0.987570 0.731436 O\n0.488716 0.987570 0.231436 O\n0.988716 0.012430 0.268564 O\n0.999281 0.594411 0.853975 O\n0.499281 0.405589 0.646025 O\n0.000719 0.405589 0.146025 O\n0.500719 0.594411 0.353975 O\n0.252805 0.990437 0.906509 O\n0.752805 0.009563 0.593491 O\n0.747195 0.009563 0.093491 O\n0.247195 0.990437 0.406509 O\n",
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"elements": [
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],
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"density_atomic": 0.07091238289772789,
"volume": 789.7069272198199,
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"formula_full": "Sm4 Mo20 O32",
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"formula_anonymous": "AB5C8",
"energy": -495.90504773,
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"updated_at": "2021-11-28T01:37:56.750000Z",
"spacegroup": 14
},
{
"id": "mp-1280567",
"created_at": "2022-09-04T14:47:08.498997Z",
"structure_string": "Ca2 La4 Ti4 Mn4 O24\n1.0\n5.424412 -0.021234 -0.002813\n-0.025209 5.443769 7.723416\n0.018516 -5.427374 7.710881\nCa La Ti Mn O\n2 4 4 4 24\ndirect\n0.498764 0.389882 0.860742 Ca\n0.498728 0.889885 0.360727 Ca\n0.005816 0.137832 0.111977 La\n0.005804 0.637830 0.611945 La\n0.506481 0.615258 0.135207 La\n0.506480 0.115260 0.635215 La\n0.000341 0.747898 0.239129 Ti\n0.000339 0.247904 0.739133 Ti\n0.504604 0.756637 0.758300 Ti\n0.504605 0.256628 0.258293 Ti\n0.001229 0.001127 0.497614 Mn\n0.501991 0.001368 0.999225 Mn\n0.001241 0.501129 0.997610 Mn\n0.501979 0.501358 0.499230 Mn\n0.053329 0.630248 0.116936 O\n0.053330 0.130246 0.616934 O\n0.233325 0.406134 0.633041 O\n0.233325 0.906134 0.133041 O\n0.228153 0.613918 0.845352 O\n0.228160 0.113914 0.345352 O\n0.284633 0.155874 0.876180 O\n0.284679 0.655875 0.376220 O\n0.275728 0.375825 0.091381 O\n0.275742 0.875819 0.591385 O\n0.450250 0.376982 0.375919 O\n0.450249 0.876981 0.875916 O\n0.557404 0.620780 0.624617 O\n0.557401 0.120777 0.124616 O\n0.715888 0.613895 0.902326 O\n0.715887 0.113892 0.402329 O\n0.711951 0.851158 0.132132 O\n0.711949 0.351157 0.632132 O\n0.770377 0.378272 0.145875 O\n0.770365 0.878265 0.645883 O\n0.768277 0.602932 0.372425 O\n0.768257 0.102926 0.872432 O\n0.941560 0.372411 0.882168 O\n0.941563 0.872409 0.382162 O\n",
"nsites": 38,
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"elements": [
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"La",
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],
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"density_atomic": 0.08350381710885363,
"volume": 455.0690173895175,
"volume_molar": 7.211814942722532,
"formula_full": "Ca2 La4 Ti4 Mn4 O24",
"formula_reduced": "CaLa2Ti2Mn2O12",
"formula_anonymous": "AB2C2D2E12",
"energy": -328.22406723,
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"updated_at": "2021-11-28T01:37:59.252000Z",
"spacegroup": 1
},
{
"id": "mp-1205712",
"created_at": "2022-09-04T14:47:08.489702Z",
"structure_string": "Y2 Si2 Ru4 C2\n1.0\n1.907194 -5.560604 0.000000\n1.907194 5.560604 0.000000\n0.000000 0.000000 7.164785\nY Si Ru C\n2 2 4 2\ndirect\n0.546233 0.453767 0.250000 Y\n0.453767 0.546233 0.750000 Y\n0.267893 0.732107 0.250000 Si\n0.732107 0.267893 0.750000 Si\n0.835953 0.164047 0.057037 Ru\n0.164047 0.835953 0.942963 Ru\n0.164047 0.835953 0.557037 Ru\n0.835953 0.164047 0.442963 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Si",
"Ru",
"C"
],
"chemical_system": "C-Ru-Si-Y",
"density": 7.236747641966973,
"density_atomic": 0.06580365278221803,
"volume": 151.96724767082046,
"volume_molar": 9.151681563834629,
"formula_full": "Y2 Si2 Ru4 C2",
"formula_reduced": "YSiRu2C",
"formula_anonymous": "ABCD2",
"energy": -85.35067182,
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"updated_at": "2021-11-28T01:37:58.563000Z",
"spacegroup": 63
},
{
"id": "mp-1267031",
"created_at": "2022-09-04T14:47:08.485286Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n5.424744 0.000000 0.000000\n0.000000 7.332157 0.000000\n0.000000 0.000000 12.204987\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.347269 0.985002 0.584710 Li\n0.847269 0.485002 0.915290 Li\n0.847269 0.014998 0.415290 Li\n0.347269 0.514998 0.084710 Li\n0.595267 0.619493 0.306917 Al\n0.095267 0.119493 0.193083 Al\n0.595267 0.880507 0.806917 Al\n0.095267 0.380507 0.693083 Al\n0.092941 0.400827 0.307126 Si\n0.592941 0.900827 0.192874 Si\n0.592941 0.599173 0.692874 Si\n0.092941 0.099173 0.807126 Si\n0.785985 0.134025 0.592658 H\n0.285985 0.634025 0.907342 H\n0.285985 0.865975 0.407342 H\n0.611603 0.269744 0.530807 H\n0.111603 0.730256 0.469193 H\n0.111603 0.769744 0.969193 H\n0.785985 0.365975 0.092658 H\n0.611603 0.230256 0.030807 H\n0.367646 0.475928 0.649315 O\n0.867646 0.975928 0.850685 O\n0.652489 0.359981 0.036902 O\n0.093715 0.133064 0.669155 O\n0.847061 0.991307 0.149541 O\n0.847061 0.508693 0.649541 O\n0.565325 0.819713 0.663197 O\n0.565325 0.680287 0.163197 O\n0.347061 0.491307 0.350459 O\n0.347061 0.008693 0.850459 O\n0.152489 0.640019 0.963098 O\n0.652489 0.140019 0.536902 O\n0.152489 0.859981 0.463098 O\n0.065325 0.319713 0.836803 O\n0.867646 0.524072 0.350685 O\n0.093715 0.366936 0.169155 O\n0.593715 0.866936 0.330845 O\n0.065325 0.180287 0.336803 O\n0.367646 0.024072 0.149315 O\n0.593715 0.633064 0.830845 O\n",
"nsites": 40,
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"elements": [
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"Al",
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"H",
"O"
],
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"density": 1.9705449245691278,
"density_atomic": 0.0823970505751226,
"volume": 485.45426954975056,
"volume_molar": 7.30868485942895,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -271.60595636,
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"updated_at": "2021-11-28T01:37:55.849000Z",
"spacegroup": 33
},
{
"id": "mp-1103054",
"created_at": "2022-09-04T14:47:08.484761Z",
"structure_string": "Cd2 S2 O8\n1.0\n-2.861537 -4.963688 0.005373\n-2.867911 4.967368 0.000000\n0.010055 0.005805 -6.387798\nCd S O\n2 2 8\ndirect\n0.001173 0.000587 0.515269 Cd\n0.336836 0.668418 0.328979 Cd\n0.330865 0.665433 0.766991 S\n0.667510 0.333755 0.214414 S\n0.340644 0.670322 0.994914 O\n0.666183 0.333092 0.989577 O\n0.383129 0.191564 0.302617 O\n0.810423 0.191968 0.301819 O\n0.810423 0.618455 0.301819 O\n0.605535 0.802768 0.672856 O\n0.190339 0.803419 0.683373 O\n0.190339 0.386920 0.683373 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cd-O-S",
"density": 3.8097967051759123,
"density_atomic": 0.06603176239144587,
"volume": 181.73072420606098,
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"formula_full": "Cd2 S2 O8",
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"formula_anonymous": "ABC4",
"energy": -69.4492923,
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"updated_at": "2021-11-28T01:37:54.727000Z",
"spacegroup": 156
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{
"id": "mp-696387",
"created_at": "2022-09-04T14:47:08.480128Z",
"structure_string": "Ca1 Mg2 H24 Cl6 O12\n1.0\n6.622165 -5.126531 0.000000\n6.622165 5.126531 0.000000\n2.653474 0.000000 7.943140\nCa Mg H Cl O\n1 2 24 6 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.677335 0.677335 0.677335 Mg\n0.322665 0.322665 0.322665 Mg\n0.836239 0.941139 0.610744 H\n0.610744 0.836239 0.941139 H\n0.941139 0.610744 0.836239 H\n0.163761 0.058861 0.389256 H\n0.389256 0.163761 0.058861 H\n0.058861 0.389256 0.163761 H\n0.921178 0.838298 0.465436 H\n0.465436 0.921178 0.838298 H\n0.838298 0.465436 0.921178 H\n0.078822 0.161702 0.534564 H\n0.534564 0.078822 0.161702 H\n0.161702 0.534564 0.078822 H\n0.593902 0.362798 0.790802 H\n0.790802 0.593902 0.362798 H\n0.362798 0.790802 0.593902 H\n0.406098 0.637202 0.209198 H\n0.209198 0.406098 0.637202 H\n0.637202 0.209198 0.406098 H\n0.425090 0.501567 0.818688 H\n0.818688 0.425090 0.501567 H\n0.501567 0.818688 0.425090 H\n0.574910 0.498433 0.181312 H\n0.181312 0.574910 0.498433 H\n0.498433 0.181312 0.574910 H\n0.836899 0.155047 0.724358 Cl\n0.724358 0.836899 0.155047 Cl\n0.155047 0.724358 0.836899 Cl\n0.163101 0.844953 0.275642 Cl\n0.275642 0.163101 0.844953 Cl\n0.844953 0.275642 0.163101 Cl\n0.819572 0.858308 0.553893 O\n0.553893 0.819572 0.858308 O\n0.858308 0.553893 0.819572 O\n0.180428 0.141692 0.446107 O\n0.446107 0.180428 0.141692 O\n0.141692 0.446107 0.180428 O\n0.548023 0.481646 0.795861 O\n0.795861 0.548023 0.481646 O\n0.481646 0.795861 0.548023 O\n0.451977 0.518354 0.204139 O\n0.204139 0.451977 0.518354 O\n0.518354 0.204139 0.451977 O\n",
"nsites": 45,
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"volume": 539.3190965052086,
"volume_molar": 7.2174566971342,
"formula_full": "Ca1 Mg2 H24 Cl6 O12",
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"energy": -225.40774465,
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"spacegroup": 148
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{
"id": "mp-1372050",
"created_at": "2022-09-04T14:47:08.478226Z",
"structure_string": "Ca4 Al2 Co2 O10\n1.0\n2.627543 7.874469 0.000000\n-2.627543 7.874469 0.000000\n0.000000 1.961027 5.234591\nCa Al Co O\n4 2 2 10\ndirect\n0.882512 0.897675 0.644248 Ca\n0.598838 0.621149 0.919684 Ca\n0.102325 0.117488 0.355752 Ca\n0.378851 0.401162 0.080316 Ca\n0.706914 0.790990 0.326186 Al\n0.209010 0.293086 0.673814 Al\n0.502688 0.497312 0.500000 Co\n0.001580 0.998420 0.000000 Co\n0.370325 0.129576 0.390550 O\n0.870424 0.629675 0.609450 O\n0.383024 0.328001 0.710239 O\n0.671999 0.616976 0.289761 O\n0.882281 0.817443 0.076994 O\n0.182557 0.117719 0.923006 O\n0.762073 0.265056 0.743703 O\n0.734944 0.237927 0.256297 O\n0.236134 0.736575 0.264213 O\n0.263425 0.763866 0.735787 O\n",
"nsites": 18,
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"formula_full": "Ca4 Al2 Co2 O10",
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{
"id": "mp-1249028",
"created_at": "2022-09-04T14:47:08.472348Z",
"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n6.237166 0.000113 -0.653068\n-3.118588 5.524372 0.326477\n-0.750014 0.000098 9.173706\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.396075 0.702787 0.186950 Ba\n0.693327 0.297234 0.686915 Ba\n0.320200 0.691256 0.818724 Yb\n0.628941 0.308833 0.318666 Yb\n0.163803 0.829432 0.460356 Al\n0.122195 0.329172 0.434945 Al\n0.334433 0.170586 0.960372 Al\n0.793030 0.670806 0.934958 Al\n0.630192 0.770148 0.547106 Si\n0.860012 0.229795 0.047092 Si\n0.001058 0.007459 0.029327 N\n0.982464 0.506374 0.956693 N\n0.550637 0.044747 0.990640 N\n0.485468 0.490972 0.988146 N\n0.476011 0.493574 0.456696 N\n0.967722 0.882113 0.164945 N\n0.505928 0.955275 0.490662 N\n0.993568 0.992528 0.529325 N\n0.994432 0.509023 0.488071 N\n0.085572 0.117877 0.664958 N\n0.184804 0.977580 0.267562 O\n0.947449 0.272045 0.233149 O\n0.207275 0.022495 0.767561 O\n0.675401 0.727891 0.733180 O\n",
"nsites": 24,
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"formula_full": "Ba2 Yb2 Al4 Si2 N10 O4",
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"spacegroup": 9
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{
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{
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{
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"structure_string": "Ba1 Gd1 Co2 O5\n1.0\n3.844858 0.000000 0.000000\n0.000000 4.023275 0.000000\n0.000000 0.000000 7.659356\nBa Gd Co O\n1 1 2 5\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.256383 Co\n0.000000 0.000000 0.743617 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.307571 O\n0.000000 0.500000 0.692429 O\n0.500000 0.000000 0.315054 O\n0.500000 0.000000 0.684946 O\n",
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"formula_full": "Ba1 Gd1 Co2 O5",
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{
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"structure_string": "Li16 Ti8 Si16 O52\n1.0\n5.075683 0.000000 0.000000\n0.000000 13.812938 0.000000\n0.000000 0.000000 14.204199\nLi Ti Si O\n16 8 16 52\ndirect\n0.178592 0.040377 0.222200 Li\n0.668137 0.108303 0.921780 Li\n0.655348 0.134016 0.108748 Li\n0.250028 0.211725 0.837205 Li\n0.750028 0.288275 0.337205 Li\n0.155348 0.365984 0.608748 Li\n0.168137 0.391697 0.421780 Li\n0.678592 0.459623 0.722200 Li\n0.321408 0.540377 0.222200 Li\n0.831863 0.608303 0.921780 Li\n0.844652 0.634016 0.108748 Li\n0.249972 0.711725 0.837205 Li\n0.749972 0.788275 0.337205 Li\n0.344652 0.865984 0.608748 Li\n0.331863 0.891697 0.421780 Li\n0.821408 0.959623 0.722200 Li\n0.350493 0.082474 0.624184 Ti\n0.186564 0.168986 0.424239 Ti\n0.686564 0.331014 0.924239 Ti\n0.850493 0.417526 0.124184 Ti\n0.149507 0.582474 0.624184 Ti\n0.313436 0.668986 0.424239 Ti\n0.813436 0.831014 0.924239 Ti\n0.649507 0.917526 0.124184 Ti\n0.161557 0.021764 0.999449 Si\n0.689610 0.061536 0.316499 Si\n0.845566 0.189476 0.729275 Si\n0.181539 0.225056 0.047842 Si\n0.681539 0.274944 0.547842 Si\n0.345566 0.310524 0.229275 Si\n0.189610 0.438464 0.816499 Si\n0.661557 0.478236 0.499449 Si\n0.338443 0.521764 0.999449 Si\n0.810390 0.561536 0.316499 Si\n0.654434 0.689476 0.729275 Si\n0.318461 0.725056 0.047842 Si\n0.818461 0.774944 0.547842 Si\n0.154434 0.810524 0.229275 Si\n0.310390 0.938464 0.816499 Si\n0.838443 0.978236 0.499449 Si\n0.439950 0.023766 0.054173 O\n0.768854 0.035650 0.207501 O\n0.216118 0.033215 0.884722 O\n0.047667 0.064668 0.521003 O\n0.375033 0.074301 0.337590 O\n0.674235 0.093518 0.705935 O\n0.999930 0.124897 0.026169 O\n0.860656 0.155893 0.346851 O\n0.158831 0.176938 0.703600 O\n0.485329 0.184771 0.525910 O\n0.246262 0.216422 0.161871 O\n0.822966 0.215514 0.841529 O\n0.455246 0.217710 0.988587 O\n0.955246 0.282290 0.488587 O\n0.322966 0.284486 0.341529 O\n0.746262 0.283578 0.661871 O\n0.985329 0.315229 0.025910 O\n0.658831 0.323062 0.203600 O\n0.360656 0.344107 0.846851 O\n0.499930 0.375103 0.526169 O\n0.174235 0.406482 0.205935 O\n0.875033 0.425699 0.837590 O\n0.547667 0.435332 0.021003 O\n0.716118 0.466785 0.384722 O\n0.268854 0.464350 0.707501 O\n0.939950 0.476234 0.554173 O\n0.060050 0.523766 0.054173 O\n0.731146 0.535650 0.207501 O\n0.283882 0.533215 0.884722 O\n0.452333 0.564668 0.521003 O\n0.124967 0.574301 0.337590 O\n0.825765 0.593518 0.705935 O\n0.500070 0.624897 0.026169 O\n0.639344 0.655893 0.346851 O\n0.341169 0.676938 0.703600 O\n0.014671 0.684771 0.525910 O\n0.253738 0.716422 0.161871 O\n0.677034 0.715514 0.841529 O\n0.044754 0.717710 0.988587 O\n0.544754 0.782290 0.488587 O\n0.177034 0.784486 0.341529 O\n0.753738 0.783578 0.661871 O\n0.514671 0.815229 0.025910 O\n0.841169 0.823062 0.203600 O\n0.139344 0.844107 0.846851 O\n0.000070 0.875103 0.526169 O\n0.325765 0.906482 0.205935 O\n0.624967 0.925699 0.837590 O\n0.952333 0.935332 0.021003 O\n0.783882 0.966785 0.384722 O\n0.231146 0.964350 0.707501 O\n0.560050 0.976234 0.554173 O\n",
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}