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{
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"results": [
{
"id": "mp-772241",
"created_at": "2022-09-04T14:39:20.584405Z",
"structure_string": "Li12 Mn4 Al8 O24\n1.0\n-5.893852 -5.133420 1.216033\n5.958176 -5.192419 1.193019\n-0.010724 5.527085 6.616887\nLi Mn Al O\n12 4 8 24\ndirect\n0.455887 0.621868 0.917054 Li\n0.955898 0.121876 0.917060 Li\n0.044104 0.878125 0.082942 Li\n0.544114 0.378130 0.082947 Li\n0.949920 0.290159 0.243332 Li\n0.449910 0.790163 0.243332 Li\n0.550091 0.209840 0.756670 Li\n0.050079 0.709838 0.756670 Li\n0.289202 0.635147 0.597478 Li\n0.789211 0.135147 0.597475 Li\n0.210788 0.864853 0.402522 Li\n0.710799 0.364850 0.402525 Li\n0.294854 0.465535 0.257899 Mn\n0.705153 0.534476 0.742116 Mn\n0.794819 0.965536 0.257872 Mn\n0.205166 0.034457 0.742105 Mn\n0.621601 0.797065 0.581454 Al\n0.121597 0.297058 0.581460 Al\n0.878403 0.702940 0.418537 Al\n0.378406 0.202938 0.418545 Al\n0.624539 0.957633 0.912940 Al\n0.124540 0.457631 0.912949 Al\n0.875463 0.542369 0.087052 Al\n0.375457 0.042371 0.087057 Al\n0.227652 0.364277 0.421461 O\n0.727639 0.864270 0.421451 O\n0.272355 0.135726 0.578545 O\n0.772350 0.635726 0.578542 O\n0.554242 0.725850 0.757920 O\n0.054250 0.225849 0.757924 O\n0.945750 0.774151 0.242078 O\n0.445756 0.274150 0.242080 O\n0.349537 0.530382 0.080444 O\n0.849523 0.030372 0.080431 O\n0.150471 0.969624 0.919565 O\n0.650466 0.469622 0.919561 O\n0.395545 0.711899 0.426784 O\n0.895549 0.211883 0.426774 O\n0.104452 0.788110 0.573223 O\n0.604459 0.288108 0.573225 O\n0.696849 0.018994 0.745480 O\n0.196844 0.518998 0.745480 O\n0.803156 0.481001 0.254520 O\n0.303151 0.981005 0.254519 O\n0.035424 0.390955 0.079734 O\n0.535407 0.890945 0.079720 O\n0.464588 0.109051 0.920276 O\n0.964579 0.609046 0.920270 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.099018615613042,
"density_atomic": 0.09921681633003866,
"volume": 483.78895610126153,
"volume_molar": 6.069677482865119,
"formula_full": "Li12 Mn4 Al8 O24",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
"energy": -339.34727273000004,
"energy_per_atom": -7.069734848541668,
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"band_gap": 1.4500000000000002,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.521000Z",
"spacegroup": 2
},
{
"id": "mp-999378",
"created_at": "2022-09-04T14:39:23.855497Z",
"structure_string": "Nb1 Ni3\n1.0\n0.000000 2.929398 2.929398\n2.929398 0.000000 2.929398\n2.929398 2.929398 0.000000\nNb Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
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],
"chemical_system": "Nb-Ni",
"density": 8.884123207300053,
"density_atomic": 0.07956001448404233,
"volume": 50.27651171182599,
"volume_molar": 7.569305761260117,
"formula_full": "Nb1 Ni3",
"formula_reduced": "NbNi3",
"formula_anonymous": "AB3",
"energy": -27.92514436,
"energy_per_atom": -6.98128609,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.874000Z",
"spacegroup": 225
},
{
"id": "mp-1041142",
"created_at": "2022-09-04T14:39:20.585413Z",
"structure_string": "Ca6 V12 O24\n1.0\n3.136407 -5.432416 0.000000\n3.136407 5.432416 0.000000\n0.000000 0.000000 15.630999\nCa V O\n6 12 24\ndirect\n0.666667 0.333333 0.045958 Ca\n0.000000 0.000000 0.377930 Ca\n0.333333 0.666667 0.336273 Ca\n0.333333 0.666667 0.710898 Ca\n0.000000 0.000000 0.996715 Ca\n0.000000 0.000000 0.622575 Ca\n0.162560 0.325120 0.166671 V\n0.162560 0.837440 0.166671 V\n0.497735 0.995471 0.502783 V\n0.674880 0.837440 0.166671 V\n0.497735 0.502265 0.502783 V\n0.666667 0.333333 0.664371 V\n0.666667 0.333333 0.287443 V\n0.829537 0.659073 0.831015 V\n0.004529 0.502265 0.502783 V\n0.829537 0.170463 0.831015 V\n0.340927 0.170463 0.831015 V\n0.333333 0.666667 0.955621 V\n0.852368 0.704737 0.099202 O\n0.000000 0.000000 0.236718 O\n0.852368 0.147632 0.099202 O\n0.295263 0.147632 0.099202 O\n0.182114 0.364227 0.438085 O\n0.009684 0.504842 0.237891 O\n0.333333 0.666667 0.572225 O\n0.495158 0.504842 0.237891 O\n0.333333 0.666667 0.082463 O\n0.182114 0.817886 0.438085 O\n0.635773 0.817886 0.438085 O\n0.495158 0.990316 0.237891 O\n0.525498 0.050995 0.754233 O\n0.385699 0.192849 0.577763 O\n0.807151 0.192849 0.577763 O\n0.666667 0.333333 0.897974 O\n0.666667 0.333333 0.412716 O\n0.525498 0.474502 0.754233 O\n0.949005 0.474502 0.754233 O\n0.807151 0.614301 0.577763 O\n0.665918 0.832959 0.903656 O\n0.167041 0.832959 0.903656 O\n0.000000 0.000000 0.769776 O\n0.167041 0.334082 0.903656 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.852459784114157,
"density_atomic": 0.07885098544141625,
"volume": 532.6502866752966,
"volume_molar": 7.637369052888068,
"formula_full": "Ca6 V12 O24",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -354.70736409999995,
"energy_per_atom": -8.44541343095238,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.745000Z",
"spacegroup": 156
},
{
"id": "mp-540998",
"created_at": "2022-09-04T14:39:20.588541Z",
"structure_string": "Fe2 Te2 Br14\n1.0\n7.053620 0.000000 0.000000\n1.034330 9.091513 0.000000\n2.495793 0.668306 10.615913\nFe Te Br\n2 2 14\ndirect\n0.497420 0.124632 0.123006 Fe\n0.758931 0.557310 0.553886 Fe\n0.954979 0.498899 0.086807 Te\n0.196843 0.933285 0.538900 Te\n0.829221 0.183638 0.070604 Br\n0.289532 0.329853 0.208956 Br\n0.483622 0.921054 0.277067 Br\n0.417241 0.048055 0.947271 Br\n0.075830 0.737206 0.126131 Br\n0.184039 0.465933 0.875184 Br\n0.667237 0.620030 0.001997 Br\n0.090594 0.613137 0.511665 Br\n0.547700 0.758568 0.646347 Br\n0.680116 0.498652 0.364409 Br\n0.718345 0.355788 0.696142 Br\n0.332552 0.170564 0.563901 Br\n0.986847 0.923378 0.759974 Br\n0.929353 0.043319 0.430252 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Te",
"Br"
],
"chemical_system": "Br-Fe-Te",
"density": 3.6235113647914488,
"density_atomic": 0.026440333645134262,
"volume": 680.7780961308894,
"volume_molar": 22.776341784583483,
"formula_full": "Fe2 Te2 Br14",
"formula_reduced": "FeTeBr7",
"formula_anonymous": "ABC7",
"energy": -61.36853303,
"energy_per_atom": -3.409362946111111,
"energy_above_hull": null,
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"band_gap": 1.0553,
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"total_magnetization": 10.0005827,
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"updated_at": "2021-11-28T01:34:39.540000Z",
"spacegroup": 1
},
{
"id": "mp-20399",
"created_at": "2022-09-04T14:39:20.602455Z",
"structure_string": "Ba4 Mn2 Mo2 O12\n1.0\n5.093417 0.000000 2.940686\n-3.395611 4.802119 0.000000\n-1.697806 -4.802119 8.822057\nBa Mn Mo O\n4 2 2 12\ndirect\n0.875000 0.125000 0.375000 Ba\n0.375000 0.625000 0.875000 Ba\n0.625000 0.375000 0.125000 Ba\n0.125000 0.875000 0.625000 Ba\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.750000 Mo\n0.250000 0.750000 0.250000 Mo\n0.367700 0.103101 0.367700 O\n0.867700 0.603101 0.867700 O\n0.132300 0.867700 0.132300 O\n0.632300 0.367700 0.632300 O\n0.367700 0.632300 0.367700 O\n0.867700 0.132300 0.867700 O\n0.896899 0.632300 0.367700 O\n0.396899 0.132300 0.867700 O\n0.132300 0.396899 0.132300 O\n0.632300 0.896899 0.632300 O\n0.603101 0.867700 0.132300 O\n0.103101 0.367700 0.632300 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Mo",
"O"
],
"chemical_system": "Ba-Mn-Mo-O",
"density": 6.020136434621891,
"density_atomic": 0.06951511343974003,
"volume": 287.70721948597884,
"volume_molar": 8.663066867063897,
"formula_full": "Ba4 Mn2 Mo2 O12",
"formula_reduced": "Ba2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.65989687,
"energy_per_atom": -7.9829948435,
"energy_above_hull": null,
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"band_gap": 1.2653999999999996,
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"updated_at": "2021-11-28T01:34:29.259000Z",
"spacegroup": 225
},
{
"id": "mp-1028016",
"created_at": "2022-09-04T14:39:20.616937Z",
"structure_string": "Cs1 Mg14 Zn1\n1.0\n6.611488 0.065434 0.000000\n-3.249076 5.627564 0.000000\n0.000000 0.000000 10.763197\nCs Mg Zn\n1 14 1\ndirect\n0.161154 0.830577 0.125000 Cs\n0.160710 0.330355 0.625000 Mg\n0.166838 0.833418 0.625000 Mg\n0.657446 0.336940 0.125000 Mg\n0.666422 0.328401 0.625000 Mg\n0.657446 0.820505 0.125000 Mg\n0.666422 0.838020 0.625000 Mg\n0.339515 0.178653 0.395242 Mg\n0.339515 0.178653 0.854758 Mg\n0.339515 0.660863 0.395242 Mg\n0.339515 0.660863 0.854758 Mg\n0.838991 0.169496 0.367469 Mg\n0.838991 0.169496 0.882531 Mg\n0.820310 0.660156 0.394532 Mg\n0.820310 0.660156 0.855468 Mg\n0.186899 0.343449 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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"Mg",
"Zn"
],
"chemical_system": "Cs-Mg-Zn",
"density": 2.2205852355901308,
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"volume": 402.74991867430987,
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"formula_full": "Cs1 Mg14 Zn1",
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"updated_at": "2021-11-28T01:34:29.024000Z",
"spacegroup": 38
},
{
"id": "mp-770380",
"created_at": "2022-09-04T14:39:20.626281Z",
"structure_string": "Ta6 In2 O18\n1.0\n7.490530 0.000000 0.000000\n0.000000 5.196644 0.000000\n0.000000 0.326658 8.365304\nTa In O\n6 2 18\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.493357 0.529294 0.694822 Ta\n0.006643 0.529294 0.694822 Ta\n0.993357 0.470706 0.305178 Ta\n0.506643 0.470706 0.305178 Ta\n0.250000 0.971443 0.440309 In\n0.750000 0.028557 0.559691 In\n0.250000 0.899855 0.975245 O\n0.931881 0.850832 0.785789 O\n0.568119 0.850832 0.785789 O\n0.949230 0.745067 0.471466 O\n0.550770 0.745067 0.471466 O\n0.250000 0.671811 0.650582 O\n0.945022 0.670688 0.120960 O\n0.554978 0.670688 0.120960 O\n0.250000 0.599112 0.319319 O\n0.750000 0.400888 0.680681 O\n0.054978 0.329312 0.879040 O\n0.445022 0.329312 0.879040 O\n0.750000 0.328189 0.349418 O\n0.050770 0.254933 0.528534 O\n0.449230 0.254933 0.528534 O\n0.068119 0.149168 0.214211 O\n0.431881 0.149168 0.214211 O\n0.750000 0.100145 0.024755 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "Ta6 In2 O18",
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"energy": -244.70617324000003,
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"spacegroup": 11
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{
"id": "mp-1203046",
"created_at": "2022-09-04T14:39:20.631098Z",
"structure_string": "H6 C12 Se2 O6 F10\n1.0\n4.919765 0.000000 0.000000\n0.475176 5.537017 0.000000\n0.368583 2.745911 17.713679\nH C Se O F\n6 12 2 6 10\ndirect\n0.314792 0.869214 0.584470 H\n0.685208 0.130786 0.415530 H\n0.094857 0.227831 0.558548 H\n0.905143 0.772169 0.441452 H\n0.414728 0.236720 0.555443 H\n0.585272 0.763280 0.444557 H\n0.659348 0.502290 0.736306 C\n0.340652 0.497710 0.263694 C\n0.504674 0.310823 0.765935 C\n0.495326 0.689177 0.234065 C\n0.493609 0.230256 0.843486 C\n0.506391 0.769744 0.156514 C\n0.639628 0.342613 0.892787 C\n0.360372 0.657387 0.107213 C\n0.793558 0.536229 0.863995 C\n0.206442 0.463771 0.136005 C\n0.800411 0.613289 0.786255 C\n0.199589 0.386711 0.213745 C\n0.695478 0.617916 0.625798 Se\n0.304522 0.382084 0.374202 Se\n0.336941 0.694886 0.613798 O\n0.663059 0.305114 0.386202 O\n0.738493 0.354003 0.591871 O\n0.261507 0.645997 0.408129 O\n0.265023 0.145531 0.540937 O\n0.734977 0.854469 0.459063 O\n0.358979 0.197561 0.720772 F\n0.641021 0.802439 0.279228 F\n0.344167 0.044660 0.871691 F\n0.655833 0.955340 0.128309 F\n0.631212 0.264865 0.967214 F\n0.368788 0.735135 0.032786 F\n0.932612 0.645620 0.911348 F\n0.067388 0.354380 0.088652 F\n0.949219 0.803652 0.759983 F\n0.050781 0.196348 0.240017 F\n",
"nsites": 36,
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"elements": [
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"volume": 482.53518441595895,
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"formula_full": "H6 C12 Se2 O6 F10",
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"energy": -223.80955833,
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"spacegroup": 2
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{
"id": "mp-10080",
"created_at": "2022-09-04T14:39:20.642334Z",
"structure_string": "Pr3 Ge3 B3 O15\n1.0\n3.519013 -6.095109 0.000000\n3.519013 6.095109 0.000000\n0.000000 0.000000 6.850113\nPr Ge B O\n3 3 3 15\ndirect\n0.416141 0.413332 0.670605 Pr\n0.997191 0.583859 0.337271 Pr\n0.586668 0.002809 0.003938 Pr\n0.416869 0.422920 0.170649 Ge\n0.006050 0.583131 0.837315 Ge\n0.577080 0.993950 0.503982 Ge\n0.899992 0.883322 0.638041 B\n0.983330 0.100008 0.304708 B\n0.116678 0.016670 0.971374 B\n0.157099 0.544304 0.656487 O\n0.387205 0.842901 0.323154 O\n0.455696 0.612795 0.989821 O\n0.066161 0.044015 0.769460 O\n0.955985 0.022146 0.102793 O\n0.977854 0.933839 0.436127 O\n0.351137 0.194862 0.011040 O\n0.805138 0.156276 0.344373 O\n0.843724 0.648863 0.677707 O\n0.184422 0.325428 0.332078 O\n0.674572 0.858994 0.665411 O\n0.141006 0.815578 0.998745 O\n0.612301 0.472495 0.347607 O\n0.527505 0.139806 0.680940 O\n0.860194 0.387699 0.014273 O\n",
"nsites": 24,
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],
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"formula_full": "Pr3 Ge3 B3 O15",
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{
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"structure_string": "Sr16 Al24 Cr4 O64\n1.0\n9.586583 0.000000 0.000000\n0.000000 13.443899 0.000000\n0.000000 0.000000 13.477411\nSr Al Cr O\n16 24 4 64\ndirect\n0.467253 0.208714 0.005095 Sr\n0.971351 0.985715 0.267802 Sr\n0.025711 0.754747 0.005402 Sr\n0.032747 0.708714 0.505095 Sr\n0.532747 0.708714 0.994905 Sr\n0.459182 0.484532 0.286830 Sr\n0.528649 0.485715 0.767802 Sr\n0.967253 0.208714 0.494905 Sr\n0.040818 0.984532 0.786830 Sr\n0.959182 0.484532 0.213170 Sr\n0.028649 0.485715 0.732198 Sr\n0.540818 0.984532 0.713170 Sr\n0.471351 0.985715 0.232198 Sr\n0.974289 0.254747 0.994598 Sr\n0.474289 0.254747 0.505402 Sr\n0.525711 0.754747 0.494598 Sr\n0.258141 0.613481 0.127525 Al\n0.000860 0.736072 0.254731 Al\n0.262273 0.611875 0.875409 Al\n0.261580 0.863673 0.625215 Al\n0.242451 0.860183 0.374354 Al\n0.761580 0.863673 0.874785 Al\n0.257549 0.360183 0.874354 Al\n0.488277 0.237851 0.252191 Al\n0.999140 0.236072 0.745269 Al\n0.499140 0.236072 0.754731 Al\n0.738420 0.363673 0.374785 Al\n0.237727 0.111875 0.375409 Al\n0.741859 0.113481 0.872475 Al\n0.988277 0.237851 0.247809 Al\n0.762273 0.611875 0.624591 Al\n0.011723 0.737851 0.752191 Al\n0.742451 0.860183 0.125646 Al\n0.241859 0.113481 0.627525 Al\n0.500860 0.736072 0.245269 Al\n0.757549 0.360183 0.625646 Al\n0.758141 0.613481 0.372475 Al\n0.737727 0.111875 0.124591 Al\n0.238420 0.363673 0.125215 Al\n0.511723 0.737851 0.747809 Al\n0.700408 0.995937 0.487426 Cr\n0.799592 0.495937 0.987426 Cr\n0.200408 0.995937 0.012574 Cr\n0.299592 0.495937 0.512574 Cr\n0.772327 0.645949 0.498586 O\n0.395550 0.158029 0.330607 O\n0.272327 0.645949 0.001414 O\n0.921320 0.657756 0.671949 O\n0.859526 0.034864 0.451379 O\n0.205460 0.904447 0.928527 O\n0.727673 0.145949 0.998586 O\n0.885996 0.589051 0.041470 O\n0.763999 0.827729 0.000118 O\n0.736001 0.327729 0.500118 O\n0.925841 0.637211 0.322911 O\n0.263999 0.827729 0.499882 O\n0.113761 0.952917 0.109503 O\n0.577041 0.317500 0.333248 O\n0.885503 0.181876 0.831062 O\n0.294540 0.404447 0.428527 O\n0.078680 0.157756 0.328051 O\n0.640474 0.534864 0.951379 O\n0.110521 0.312831 0.813783 O\n0.235500 0.986097 0.340139 O\n0.103923 0.818396 0.672752 O\n0.396077 0.318396 0.172752 O\n0.077041 0.317500 0.166752 O\n0.385996 0.589051 0.458530 O\n0.774391 0.989221 0.837780 O\n0.604450 0.658029 0.669393 O\n0.610521 0.312831 0.686217 O\n0.386239 0.452917 0.609503 O\n0.140474 0.534864 0.548621 O\n0.425841 0.637211 0.177089 O\n0.794540 0.404447 0.071473 O\n0.764500 0.486097 0.659861 O\n0.889479 0.812831 0.186217 O\n0.114497 0.681876 0.168938 O\n0.613761 0.952917 0.390497 O\n0.614004 0.089051 0.541470 O\n0.735500 0.986097 0.159861 O\n0.896077 0.318396 0.327248 O\n0.104450 0.658029 0.830607 O\n0.574159 0.137211 0.822911 O\n0.225609 0.489221 0.162220 O\n0.725609 0.489221 0.337780 O\n0.705460 0.904447 0.571473 O\n0.614497 0.681876 0.331062 O\n0.895550 0.158029 0.169393 O\n0.074159 0.137211 0.677089 O\n0.578680 0.157756 0.171949 O\n0.074292 0.813846 0.346411 O\n0.886239 0.452917 0.890497 O\n0.114004 0.089051 0.958530 O\n0.422959 0.817500 0.666752 O\n0.389479 0.812831 0.313783 O\n0.385503 0.181876 0.668938 O\n0.574292 0.813846 0.153589 O\n0.359526 0.034864 0.048621 O\n0.603923 0.818396 0.827248 O\n0.421320 0.657756 0.828051 O\n0.425708 0.313846 0.846411 O\n0.236001 0.327729 0.999882 O\n0.925708 0.313846 0.653589 O\n0.274391 0.989221 0.662220 O\n0.264500 0.486097 0.840139 O\n0.227673 0.145949 0.501414 O\n0.922959 0.817500 0.833248 O\n",
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}