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{
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"results": [
{
"id": "mp-758636",
"created_at": "2022-09-04T14:39:28.669285Z",
"structure_string": "Li4 Fe6 P8 O28\n1.0\n5.293614 0.000000 0.000000\n2.040263 6.286326 0.000000\n2.126585 1.786590 15.789152\nLi Fe P O\n4 6 8 28\ndirect\n0.068100 0.233459 0.991002 Li\n0.362551 0.696387 0.120443 Li\n0.637449 0.303613 0.879557 Li\n0.931900 0.766541 0.008998 Li\n0.162374 0.288190 0.576086 Fe\n0.034995 0.623965 0.812146 Fe\n0.253143 0.970733 0.333165 Fe\n0.746857 0.029267 0.666835 Fe\n0.965005 0.376035 0.187854 Fe\n0.837626 0.711810 0.423914 Fe\n0.165662 0.093430 0.788430 P\n0.368518 0.442546 0.318393 P\n0.563459 0.248044 0.074552 P\n0.281038 0.781984 0.538411 P\n0.718962 0.218016 0.461589 P\n0.436541 0.751956 0.925448 P\n0.631482 0.557454 0.681607 P\n0.834338 0.906570 0.211570 P\n0.029410 0.032525 0.221115 O\n0.256172 0.328708 0.076846 O\n0.216051 0.303304 0.290433 O\n0.022927 0.284280 0.839656 O\n0.180750 0.659849 0.340574 O\n0.136603 0.615829 0.534342 O\n0.329534 0.142294 0.706389 O\n0.606192 0.060822 0.153542 O\n0.106918 0.975310 0.581283 O\n0.707846 0.142856 0.995162 O\n0.463622 0.320553 0.408437 O\n0.314843 0.579167 0.909502 O\n0.574409 0.158770 0.548207 O\n0.602454 0.468996 0.257489 O\n0.397546 0.531004 0.742511 O\n0.425591 0.841230 0.451793 O\n0.685157 0.420833 0.090498 O\n0.536378 0.679447 0.591563 O\n0.292154 0.857144 0.004838 O\n0.893082 0.024690 0.418717 O\n0.393808 0.939178 0.846458 O\n0.670466 0.857706 0.293611 O\n0.863397 0.384171 0.465658 O\n0.819250 0.340151 0.659426 O\n0.977073 0.715720 0.160344 O\n0.783949 0.696696 0.709567 O\n0.743828 0.671292 0.923154 O\n0.970590 0.967475 0.778885 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.3456153286496577,
"density_atomic": 0.08754873124033416,
"volume": 525.4216634359124,
"volume_molar": 6.878615686009587,
"formula_full": "Li4 Fe6 P8 O28",
"formula_reduced": "Li2Fe3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -353.2259198,
"energy_per_atom": -7.678824343478261,
"energy_above_hull": null,
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"energy_uncorrected": -320.4539198,
"band_gap": 3.7629,
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"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.744000Z",
"spacegroup": 2
},
{
"id": "mp-1018101",
"created_at": "2022-09-04T14:41:50.239051Z",
"structure_string": "Al1 Co3\n1.0\n3.574948 0.000000 0.000000\n0.000000 3.574948 0.000000\n0.000000 0.000000 3.574948\nAl Co\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Co"
],
"chemical_system": "Al-Co",
"density": 7.406343710362048,
"density_atomic": 0.08754892223227381,
"volume": 45.688740626500255,
"volume_molar": 6.878600679997879,
"formula_full": "Al1 Co3",
"formula_reduced": "AlCo3",
"formula_anonymous": "AB3",
"energy": -25.80227373,
"energy_per_atom": -6.4505684325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -25.80227373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8780227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.143000Z",
"spacegroup": 221
},
{
"id": "mp-1176364",
"created_at": "2022-09-04T14:39:28.185677Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.641840 0.000000 0.000000\n-0.080373 8.773772 0.000000\n-0.000491 -0.332452 10.192341\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.247410 0.917231 0.879040 Na\n0.247119 0.915594 0.381048 Na\n0.999122 0.740170 0.121087 Na\n0.500629 0.740686 0.122182 Na\n0.502001 0.254183 0.875757 Na\n0.502288 0.259483 0.376310 Na\n0.022609 0.726171 0.618683 Li\n0.476033 0.725394 0.619758 Li\n0.981201 0.271893 0.882852 Li\n0.983057 0.274101 0.382580 Li\n0.766570 0.090616 0.624637 Li\n0.765140 0.093865 0.126648 Li\n0.749169 0.643012 0.881107 Fe\n0.749913 0.651156 0.397623 Fe\n0.244077 0.348198 0.611948 Fe\n0.244242 0.351873 0.107412 Fe\n0.244417 0.586953 0.847243 P\n0.244046 0.582591 0.359500 P\n0.753836 0.408718 0.649360 P\n0.752257 0.408181 0.145432 P\n0.758540 0.953647 0.861607 C\n0.759882 0.955201 0.364001 C\n0.246836 0.047883 0.634858 C\n0.246025 0.059829 0.137609 C\n0.250382 0.899717 0.639451 O\n0.252272 0.913369 0.147485 O\n0.752221 0.919570 0.985073 O\n0.753652 0.914874 0.485538 O\n0.746061 0.845198 0.771000 O\n0.749174 0.849902 0.270125 O\n0.063013 0.686369 0.889983 O\n0.434639 0.675909 0.894654 O\n0.062980 0.683672 0.405653 O\n0.435792 0.671423 0.410378 O\n0.248828 0.572218 0.692620 O\n0.752540 0.574129 0.597239 O\n0.248921 0.568146 0.206813 O\n0.747198 0.564177 0.079137 O\n0.232625 0.424837 0.903560 O\n0.777426 0.422258 0.801967 O\n0.229842 0.420968 0.414481 O\n0.774546 0.433232 0.297261 O\n0.559480 0.316806 0.614669 O\n0.926809 0.309302 0.590397 O\n0.559426 0.311033 0.115126 O\n0.928508 0.307153 0.091625 O\n0.238415 0.133454 0.741275 O\n0.234852 0.148902 0.241795 O\n0.251045 0.115172 0.522885 O\n0.250559 0.120373 0.022657 O\n0.776496 0.094100 0.826166 O\n0.775876 0.097104 0.332704 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.859746191339641,
"density_atomic": 0.08754969645365361,
"volume": 593.948375680861,
"volume_molar": 6.878539851006742,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -369.96910792,
"energy_per_atom": -7.114790536923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.70910792,
"band_gap": 1.1039999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.186000Z",
"spacegroup": 1
},
{
"id": "mp-1032565",
"created_at": "2022-09-04T14:40:14.470615Z",
"structure_string": "Mg6 Zn1 Bi1 O8\n1.0\n8.955533 0.000000 0.000000\n0.000000 4.517362 0.000000\n-0.000000 0.000000 4.517362\nMg Zn Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266986 -0.000000 0.500000 Mg\n0.733014 0.000000 0.500000 Mg\n0.266986 0.500000 -0.000000 Mg\n0.733014 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Zn\n-0.000000 0.500000 0.500000 Bi\n0.268782 -0.000000 -0.000000 O\n0.731218 0.000000 0.000000 O\n0.270270 0.500000 0.500000 O\n0.729730 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Zn",
"density": 4.981251480836461,
"density_atomic": 0.08755052518169992,
"volume": 182.75161647282007,
"volume_molar": 6.878474740730358,
"formula_full": "Mg6 Zn1 Bi1 O8",
"formula_reduced": "Mg6ZnBiO8",
"formula_anonymous": "ABC6D8",
"energy": -92.53472125,
"energy_per_atom": -5.783420078125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -87.03872125,
"band_gap": 0.2003000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.264000Z",
"spacegroup": 123
},
{
"id": "mp-753723",
"created_at": "2022-09-04T14:46:22.316270Z",
"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",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3536507970944336,
"density_atomic": 0.0875505652586676,
"volume": 251.28335762311914,
"volume_molar": 6.87847159205383,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -138.98766723,
"energy_per_atom": -6.3176212377272725,
"energy_above_hull": null,
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"energy_uncorrected": -125.39766723,
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"updated_at": "2021-11-28T01:37:34.962000Z",
"spacegroup": 2
},
{
"id": "mp-1187951",
"created_at": "2022-09-04T14:47:05.685855Z",
"structure_string": "Zn1 Co3\n1.0\n-1.785316 1.785316 3.583517\n1.785316 -1.785316 3.583517\n1.785316 1.785316 -3.583517\nZn Co\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Co"
],
"chemical_system": "Co-Zn",
"density": 8.8031677006385,
"density_atomic": 0.08755084390662879,
"volume": 45.687737793434856,
"volume_molar": 6.878449699950913,
"formula_full": "Zn1 Co3",
"formula_reduced": "ZnCo3",
"formula_anonymous": "AB3",
"energy": -22.3958012,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:49.485000Z",
"spacegroup": 139
},
{
"id": "mp-1374543",
"created_at": "2022-09-04T14:41:28.221361Z",
"structure_string": "Zn6 Mo4 O14\n1.0\n2.672851 -9.633367 0.000000\n2.672851 9.633367 0.000000\n0.000000 0.000000 5.323137\nZn Mo O\n6 4 14\ndirect\n0.734367 0.734367 0.263129 Zn\n0.265633 0.265633 0.763129 Zn\n0.988960 0.579249 0.218558 Zn\n0.011040 0.420751 0.718558 Zn\n0.579249 0.988960 0.218558 Zn\n0.420751 0.011040 0.718558 Zn\n0.148582 0.355381 0.242643 Mo\n0.851418 0.644619 0.742643 Mo\n0.644619 0.851418 0.742643 Mo\n0.355381 0.148582 0.242643 Mo\n0.346491 0.936210 0.342075 O\n0.653509 0.063790 0.842075 O\n0.063790 0.653509 0.842075 O\n0.936210 0.346491 0.342075 O\n0.545142 0.277239 0.917830 O\n0.454858 0.722761 0.417830 O\n0.722761 0.454858 0.417830 O\n0.277239 0.545142 0.917830 O\n0.989161 0.839870 0.066411 O\n0.010839 0.160130 0.566411 O\n0.369447 0.369447 0.141835 O\n0.630553 0.630553 0.641835 O\n0.839870 0.989161 0.066411 O\n0.160130 0.010839 0.566411 O\n",
"nsites": 24,
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"elements": [
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"Mo",
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],
"chemical_system": "Mo-O-Zn",
"density": 6.058817689996812,
"density_atomic": 0.087550926683749,
"volume": 274.1261675812145,
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"formula_full": "Zn6 Mo4 O14",
"formula_reduced": "Zn3Mo2O7",
"formula_anonymous": "A2B3C7",
"energy": -162.67542429999995,
"energy_per_atom": -6.778142679166664,
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"updated_at": "2021-11-28T01:35:20.198000Z",
"spacegroup": 36
},
{
"id": "mp-1177735",
"created_at": "2022-09-04T14:47:56.608658Z",
"structure_string": "Li12 Fe8 P16 O56\n1.0\n9.790909 0.000000 0.000000\n0.086526 9.833008 0.000000\n0.064214 2.372896 10.914702\nLi Fe P O\n12 8 16 56\ndirect\n0.426760 0.171199 0.456703 Li\n0.912154 0.344822 0.042474 Li\n0.390272 0.143405 0.958358 Li\n0.612923 0.412888 0.028372 Li\n0.918784 0.322905 0.550661 Li\n0.780631 0.613983 0.544489 Li\n0.083768 0.665704 0.456507 Li\n0.399811 0.592471 0.967035 Li\n0.107520 0.655065 0.964807 Li\n0.907734 0.918986 0.025538 Li\n0.578839 0.834673 0.541211 Li\n0.283572 0.886969 0.453407 Li\n0.923032 0.197289 0.331721 Fe\n0.209865 0.247060 0.176794 Fe\n0.719403 0.237180 0.826760 Fe\n0.422323 0.300672 0.672451 Fe\n0.575911 0.700137 0.315383 Fe\n0.281822 0.752037 0.175328 Fe\n0.777960 0.748423 0.830173 Fe\n0.070544 0.805204 0.676191 Fe\n0.452070 0.021623 0.242828 P\n0.712248 0.115076 0.120017 P\n0.924172 0.068828 0.753515 P\n0.148791 0.124239 0.578274 P\n0.648081 0.378002 0.423410 P\n0.429490 0.436588 0.240503 P\n0.048137 0.515023 0.250662 P\n0.205527 0.386060 0.885273 P\n0.798494 0.619562 0.115319 P\n0.950833 0.480596 0.756772 P\n0.574253 0.563374 0.754900 P\n0.350952 0.624271 0.582017 P\n0.851941 0.874691 0.420381 P\n0.074489 0.928309 0.243850 P\n0.287773 0.884075 0.884938 P\n0.542106 0.982211 0.744938 P\n0.406278 0.025929 0.371878 O\n0.841150 0.026182 0.429627 O\n0.079524 0.078317 0.268767 O\n0.599161 0.094481 0.229654 O\n0.362851 0.104414 0.140652 O\n0.827265 0.192528 0.174291 O\n0.649776 0.218630 0.007269 O\n0.264994 0.023635 0.912189 O\n0.076456 0.123647 0.707382 O\n0.910523 0.069382 0.887181 O\n0.521628 0.131430 0.775016 O\n0.290181 0.187185 0.587866 O\n0.824413 0.177259 0.680838 O\n0.055629 0.207666 0.478844 O\n0.554960 0.293994 0.521966 O\n0.324715 0.329513 0.302000 O\n0.790907 0.315601 0.413559 O\n0.025885 0.363268 0.228152 O\n0.577976 0.377092 0.294033 O\n0.439983 0.444744 0.104303 O\n0.776326 0.481352 0.080843 O\n0.139167 0.293782 0.999090 O\n0.328070 0.313927 0.834623 O\n0.098530 0.406649 0.772212 O\n0.581451 0.413377 0.731131 O\n0.858876 0.397872 0.856540 O\n0.342244 0.472807 0.572661 O\n0.083717 0.517644 0.380094 O\n0.911694 0.480882 0.625709 O\n0.658683 0.532448 0.432956 O\n0.141211 0.593416 0.148523 O\n0.416344 0.583000 0.274396 O\n0.901194 0.593704 0.230188 O\n0.671938 0.679734 0.169463 O\n0.865458 0.724571 0.007926 O\n0.235879 0.529772 0.905177 O\n0.580315 0.570530 0.888790 O\n0.425392 0.626508 0.709610 O\n0.966527 0.633763 0.778239 O\n0.208842 0.691830 0.590844 O\n0.678731 0.663708 0.680042 O\n0.434963 0.719532 0.481083 O\n0.938012 0.781271 0.522173 O\n0.180349 0.829339 0.322255 O\n0.711519 0.805597 0.413508 O\n0.468059 0.867180 0.228144 O\n0.083337 0.913639 0.113361 O\n0.926478 0.867529 0.294137 O\n0.748624 0.975942 0.097491 O\n0.334839 0.769944 0.995998 O\n0.164178 0.819803 0.828189 O\n0.650044 0.905531 0.831820 O\n0.402129 0.894544 0.779043 O\n0.916532 0.920905 0.722264 O\n0.162693 0.969992 0.566924 O\n0.559638 0.988427 0.610054 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.036620222274818,
"density_atomic": 0.08755209405336273,
"volume": 1050.8029647346445,
"volume_molar": 6.878351483323201,
"formula_full": "Li12 Fe8 P16 O56",
"formula_reduced": "Li3Fe2(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -674.66928423,
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{
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{
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"structure_string": "Pr2 Mg2 Ti4 O12\n1.0\n5.363312 0.000000 0.000000\n0.000000 5.530803 0.000000\n0.000000 0.000000 7.700707\nPr Mg Ti O\n2 2 4 12\ndirect\n0.010299 0.702485 0.000000 Pr\n0.510299 0.297515 0.500000 Pr\n0.482079 0.203802 0.000000 Mg\n0.982079 0.796198 0.500000 Mg\n0.000682 0.244484 0.750666 Ti\n0.000682 0.244484 0.249334 Ti\n0.500682 0.755516 0.250666 Ti\n0.500682 0.755516 0.749334 Ti\n0.079970 0.207740 0.500000 O\n0.216407 0.968924 0.801692 O\n0.216407 0.968924 0.198308 O\n0.310556 0.445004 0.191860 O\n0.310556 0.445004 0.808140 O\n0.372523 0.727276 0.500000 O\n0.579970 0.792260 0.000000 O\n0.716407 0.031076 0.698308 O\n0.716407 0.031076 0.301692 O\n0.810556 0.554996 0.691860 O\n0.810556 0.554996 0.308140 O\n0.872523 0.272724 0.000000 O\n",
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{
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"structure_string": "Li6 V6 O6 F10\n1.0\n4.350053 -0.002162 -4.253418\n-4.385427 8.498645 -4.285545\n0.040651 4.276268 4.297773\nLi V O F\n6 6 6 10\ndirect\n0.989377 0.002709 0.015491 Li\n0.489325 0.502562 0.015656 Li\n0.420829 0.193631 0.358949 Li\n0.921099 0.693380 0.359433 Li\n0.394095 0.868190 0.756671 Li\n0.893927 0.368163 0.756528 Li\n0.937982 0.686007 0.876955 V\n0.681117 0.932644 0.362048 V\n0.944706 0.192722 0.364342 V\n0.438000 0.186074 0.876588 V\n0.180735 0.432962 0.362147 V\n0.444447 0.692785 0.364026 V\n0.800317 0.066752 0.154966 O\n0.301031 0.566257 0.155415 O\n0.580773 0.808552 0.601771 O\n0.081116 0.308598 0.602707 O\n0.572427 0.808597 0.156354 O\n0.072124 0.308574 0.156350 O\n0.802371 0.067101 0.599283 F\n0.302246 0.567063 0.599462 F\n0.304718 0.070531 0.608413 F\n0.803960 0.570338 0.608276 F\n0.543725 0.312160 0.610849 F\n0.043613 0.812177 0.610815 F\n0.573962 0.303776 0.142874 F\n0.073926 0.804002 0.142845 F\n0.329155 0.061833 0.140265 F\n0.828893 0.561861 0.140518 F\n",
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}
]
}