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{
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"results": [
{
"id": "mp-560718",
"created_at": "2022-09-04T14:43:52.565235Z",
"structure_string": "Te4 H48 Au4 C16 S12 N4\n1.0\n19.458867 0.000000 0.000000\n0.000000 6.794451 0.000000\n0.000000 1.776193 9.238583\nTe H Au C S N\n4 48 4 16 12 4\ndirect\n0.856362 0.010524 0.628326 Te\n0.143638 0.989476 0.371674 Te\n0.356362 0.989476 0.871674 Te\n0.643638 0.010524 0.128326 Te\n0.374303 0.861506 0.286728 H\n0.203976 0.647282 0.706250 H\n0.552535 0.292499 0.735129 H\n0.718983 0.272093 0.559576 H\n0.721454 0.536275 0.478416 H\n0.874303 0.138494 0.213272 H\n0.609645 0.680962 0.439937 H\n0.625697 0.138494 0.713272 H\n0.039408 0.419682 0.945289 H\n0.792523 0.616820 0.216532 H\n0.296024 0.647282 0.206250 H\n0.947465 0.292499 0.235129 H\n0.635646 0.518854 0.826902 H\n0.796024 0.352718 0.293750 H\n0.292523 0.383180 0.283468 H\n0.278546 0.463725 0.521584 H\n0.703976 0.352718 0.793750 H\n0.207477 0.383180 0.783468 H\n0.400146 0.257413 0.384478 H\n0.430300 0.776427 0.437241 H\n0.161649 0.628697 0.086431 H\n0.960592 0.580318 0.054711 H\n0.569700 0.223573 0.562759 H\n0.890355 0.680962 0.939937 H\n0.599854 0.742587 0.615522 H\n0.281017 0.727907 0.440424 H\n0.125697 0.861506 0.786728 H\n0.838351 0.371303 0.913569 H\n0.460592 0.419682 0.445289 H\n0.364354 0.481146 0.173098 H\n0.447465 0.707501 0.264871 H\n0.218983 0.727907 0.940424 H\n0.109645 0.319038 0.060063 H\n0.930300 0.223573 0.062759 H\n0.707477 0.616820 0.716532 H\n0.135646 0.481146 0.673098 H\n0.052535 0.707501 0.764871 H\n0.661649 0.371303 0.413569 H\n0.338351 0.628697 0.586431 H\n0.390355 0.319038 0.560063 H\n0.099854 0.257413 0.884478 H\n0.221454 0.463725 0.021584 H\n0.864354 0.518854 0.326902 H\n0.069700 0.776427 0.937241 H\n0.778546 0.536275 0.978416 H\n0.781017 0.272093 0.059576 H\n0.900146 0.742587 0.115522 H\n0.539408 0.580318 0.554711 H\n0.024674 0.236166 0.559846 Au\n0.975326 0.763834 0.440154 Au\n0.475326 0.236166 0.059846 Au\n0.524674 0.763834 0.940154 Au\n0.811047 0.403143 0.008628 C\n0.188953 0.596857 0.991372 C\n0.673802 0.486401 0.748578 C\n0.092644 0.738325 0.839501 C\n0.406615 0.374821 0.448393 C\n0.093385 0.374821 0.948393 C\n0.593385 0.625179 0.551607 C\n0.326198 0.513599 0.251422 C\n0.173802 0.513599 0.751422 C\n0.907356 0.261675 0.160499 C\n0.592644 0.261675 0.660499 C\n0.688953 0.403143 0.508628 C\n0.311047 0.596857 0.491372 C\n0.826198 0.486401 0.248578 C\n0.407356 0.738325 0.339501 C\n0.906615 0.625179 0.051607 C\n0.228388 0.042017 0.196819 S\n0.450931 0.860610 0.746343 S\n0.395566 0.328200 0.876287 S\n0.604434 0.671800 0.123713 S\n0.728388 0.957983 0.303181 S\n0.049069 0.860610 0.246343 S\n0.895566 0.671800 0.623713 S\n0.104434 0.328200 0.376287 S\n0.271612 0.042017 0.696819 S\n0.549069 0.139390 0.253657 S\n0.771612 0.957983 0.803181 S\n0.950931 0.139390 0.753657 S\n0.136856 0.554977 0.882884 N\n0.363144 0.554977 0.382884 N\n0.863144 0.445023 0.117116 N\n0.636856 0.445023 0.617116 N\n",
"nsites": 88,
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"elements": [
"Te",
"H",
"Au",
"C",
"S",
"N"
],
"chemical_system": "Au-C-H-N-S-Te",
"density": 2.69125486874449,
"density_atomic": 0.0720452556200164,
"volume": 1221.4544766713393,
"volume_molar": 8.358830443689707,
"formula_full": "Te4 H48 Au4 C16 S12 N4",
"formula_reduced": "TeH12AuC4S3N",
"formula_anonymous": "ABCD3E4F12",
"energy": -438.37741151,
"energy_per_atom": -4.981561494431818,
"energy_above_hull": null,
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"energy_uncorrected": -429.20941151000005,
"band_gap": 2.0282,
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"total_magnetization": 0.0021271,
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"updated_at": "2021-11-28T01:36:27.529000Z",
"spacegroup": 14
},
{
"id": "mp-802414",
"created_at": "2022-09-04T14:43:38.254533Z",
"structure_string": "Li3 V1 Cr1 P2 H2 O10\n1.0\n5.228243 0.000000 0.000000\n-0.477975 5.555699 0.000000\n-2.201985 -2.886469 6.599769\nLi V Cr P H O\n3 1 1 2 2 10\ndirect\n0.406454 0.775249 0.828434 Li\n0.514050 0.147208 0.260543 Li\n0.323818 0.993017 0.156326 Li\n0.482261 0.488920 0.507179 V\n0.011300 0.008669 0.991530 Cr\n0.120842 0.415680 0.222443 P\n0.907033 0.611496 0.755268 P\n0.316854 0.562890 0.348030 H\n0.690174 0.398684 0.663159 H\n0.433447 0.221024 0.730011 O\n0.914124 0.421953 0.366026 O\n0.995811 0.988570 0.666205 O\n0.582096 0.685184 0.066942 O\n0.022877 0.553973 0.111967 O\n0.992230 0.452296 0.871826 O\n0.432019 0.311417 0.928398 O\n0.006489 0.021524 0.324449 O\n0.118617 0.641571 0.597753 O\n0.567288 0.793471 0.261642 O\n",
"nsites": 19,
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"elements": [
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"V",
"Cr",
"P",
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"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.0119868232031677,
"density_atomic": 0.09911294781112266,
"volume": 191.70048333349823,
"volume_molar": 6.076038391549265,
"formula_full": "Li3 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -77.57712333,
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"updated_at": "2021-11-28T01:36:17.075000Z",
"spacegroup": 1
},
{
"id": "mp-757218",
"created_at": "2022-09-04T14:43:53.647498Z",
"structure_string": "K4 Na2 H18 Pd1 I2 O20\n1.0\n6.841118 0.000000 0.000000\n-0.545170 7.291202 0.000000\n-2.757199 -0.947754 10.581615\nK Na H Pd I O\n4 2 18 1 2 20\ndirect\n0.099577 0.331138 0.615978 K\n0.085418 0.318357 0.139199 K\n0.914582 0.681643 0.860801 K\n0.900423 0.668862 0.384022 K\n0.293672 0.831412 0.232836 Na\n0.706328 0.168588 0.767164 Na\n0.144808 0.139095 0.863157 H\n0.176917 0.357222 0.879032 H\n0.091795 0.111424 0.379602 H\n0.307404 0.012245 0.567841 H\n0.361326 0.645868 0.464733 H\n0.329405 0.130319 0.391076 H\n0.546157 0.465874 0.876738 H\n0.388565 0.490591 0.366515 H\n0.651666 0.384576 0.004039 H\n0.348334 0.615424 0.995961 H\n0.611435 0.509409 0.633485 H\n0.453843 0.534126 0.123262 H\n0.670595 0.869681 0.608924 H\n0.638674 0.354132 0.535267 H\n0.692596 0.987755 0.432159 H\n0.908205 0.888576 0.620398 H\n0.823083 0.642778 0.120968 H\n0.855192 0.860905 0.136843 H\n0.500000 0.000000 0.000000 Pd\n0.343668 0.794036 0.740544 I\n0.656332 0.205964 0.259456 I\n0.072090 0.252915 0.865914 O\n0.083511 0.732099 0.637579 O\n0.236019 0.928027 0.867658 O\n0.337534 0.575724 0.822690 O\n0.215299 0.041314 0.399157 O\n0.355193 0.038155 0.661830 O\n0.310086 0.598883 0.373612 O\n0.481897 0.700280 0.625791 O\n0.602701 0.894437 0.855322 O\n0.332110 0.597627 0.081962 O\n0.667890 0.402373 0.918038 O\n0.397299 0.105563 0.144678 O\n0.518103 0.299720 0.374209 O\n0.689914 0.401117 0.626388 O\n0.644807 0.961845 0.338170 O\n0.784701 0.958686 0.600843 O\n0.662466 0.424276 0.177310 O\n0.763981 0.071973 0.132342 O\n0.916489 0.267901 0.362421 O\n0.927910 0.747085 0.134086 O\n",
"nsites": 47,
"nelements": 6,
"elements": [
"K",
"Na",
"H",
"Pd",
"I",
"O"
],
"chemical_system": "H-I-K-Na-O-Pd",
"density": 2.8337844321159107,
"density_atomic": 0.08904708145828143,
"volume": 527.8106730765736,
"volume_molar": 6.762872697654188,
"formula_full": "K4 Na2 H18 Pd1 I2 O20",
"formula_reduced": "K4Na2H18Pd(IO10)2",
"formula_anonymous": "AB2C2D4E18F20",
"energy": -239.66805865,
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"updated_at": "2021-11-28T01:36:24.732000Z",
"spacegroup": 2
},
{
"id": "mp-43094",
"created_at": "2022-09-04T14:43:57.223734Z",
"structure_string": "Ca6 Ti4 Al2 Si6 O28 F2\n1.0\n5.464222 0.000000 0.000000\n1.770179 6.880478 0.000000\n0.724731 1.498625 14.865673\nCa Ti Al Si O F\n6 4 2 6 28 2\ndirect\n0.447295 0.638148 0.609612 Ca\n0.106703 0.973490 0.279811 Ca\n0.772865 0.307828 0.941969 Ca\n0.552705 0.361852 0.390388 Ca\n0.227135 0.692172 0.058031 Ca\n0.893297 0.026510 0.720189 Ca\n0.665938 0.833878 0.169281 Ti\n0.667163 0.333208 0.167686 Ti\n0.334062 0.166122 0.830719 Ti\n0.332837 0.666792 0.832314 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.421734 0.143972 0.600653 Si\n0.088177 0.478841 0.277634 Si\n0.758403 0.810319 0.939422 Si\n0.578266 0.856028 0.399347 Si\n0.241597 0.189681 0.060578 Si\n0.911823 0.521159 0.722366 Si\n0.289053 0.981889 0.422451 O\n0.336339 0.352417 0.534643 O\n0.961452 0.328967 0.084054 O\n0.119653 0.531341 0.380227 O\n0.211085 0.011539 0.598165 O\n0.018549 0.680340 0.207619 O\n0.788915 0.988461 0.401835 O\n0.880347 0.468659 0.619773 O\n0.762029 0.061769 0.191075 O\n0.630808 0.658632 0.747060 O\n0.790806 0.868483 0.040990 O\n0.879348 0.346761 0.274820 O\n0.685057 0.011220 0.869304 O\n0.663661 0.647583 0.465357 O\n0.451036 0.321641 0.062580 O\n0.547296 0.802029 0.296130 O\n0.427378 0.391999 0.854268 O\n0.710947 0.018111 0.577549 O\n0.572622 0.608001 0.145732 O\n0.452704 0.197971 0.703870 O\n0.548964 0.678359 0.937420 O\n0.314943 0.988780 0.130696 O\n0.120652 0.653239 0.725180 O\n0.209194 0.131517 0.959010 O\n0.369192 0.341368 0.252940 O\n0.237971 0.938231 0.808925 O\n0.981451 0.319660 0.792381 O\n0.038548 0.671033 0.915946 O\n0.087828 0.727388 0.523878 F\n0.912172 0.272612 0.476122 F\n",
"nsites": 48,
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"elements": [
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"Ti",
"Al",
"Si",
"O",
"F"
],
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"density": 3.388221311943553,
"density_atomic": 0.08588349624818002,
"volume": 558.8966692889751,
"volume_molar": 7.01198835990287,
"formula_full": "Ca6 Ti4 Al2 Si6 O28 F2",
"formula_reduced": "Ca3Ti2AlSi3O14F",
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"energy": -393.91902195,
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"updated_at": "2021-11-28T01:36:39.358000Z",
"spacegroup": 2
},
{
"id": "mp-1234510",
"created_at": "2022-09-04T14:43:52.085502Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n6.064405 -0.000503 0.003657\n-3.032640 5.248745 -0.003042\n0.009064 -0.003486 15.016839\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333347 0.666802 0.364354 Ba\n0.333406 0.666839 0.792660 Ba\n0.666653 0.333198 0.635646 Ba\n0.666678 0.333468 0.928294 Ba\n0.333322 0.666532 0.071706 Ba\n0.666594 0.333161 0.207340 Ba\n0.000000 0.000000 0.500000 Mg\n0.999798 0.999909 0.813556 Nb\n0.000202 0.000091 0.186444 Nb\n0.000000 0.000000 0.000000 Ir\n0.666661 0.333328 0.419129 Cl\n0.333339 0.666672 0.580871 Cl\n0.153658 0.307320 0.917603 O\n0.324053 0.162050 0.757660 O\n0.162171 0.324401 0.242413 O\n0.837829 0.675599 0.757587 O\n0.838084 0.162024 0.757673 O\n0.846342 0.692680 0.082397 O\n0.161916 0.837976 0.242327 O\n0.307714 0.153745 0.082584 O\n0.846089 0.153715 0.082610 O\n0.692286 0.846255 0.917416 O\n0.675947 0.837950 0.242340 O\n0.153911 0.846285 0.917390 O\n",
"nsites": 24,
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"elements": [
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"Mg",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
"density": 5.173680782661841,
"density_atomic": 0.05021229141660397,
"volume": 477.97061880477713,
"volume_molar": 11.993359773277795,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -171.06697696,
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"updated_at": "2021-11-28T01:36:19.761000Z",
"spacegroup": 164
},
{
"id": "mp-1173694",
"created_at": "2022-09-04T14:43:52.474050Z",
"structure_string": "Na3 Ca3 Mg3 Cr3 Si12 O36\n1.0\n4.691221 5.392746 0.000000\n-4.691221 5.392746 0.000000\n0.000000 4.375638 15.295935\nNa Ca Mg Cr Si O\n3 3 3 3 12 36\ndirect\n0.880478 0.818168 0.160036 Na\n0.468266 0.531734 0.000000 Na\n0.181832 0.119522 0.839964 Na\n0.806315 0.837465 0.667683 Ca\n0.514529 0.485471 0.500000 Ca\n0.162535 0.193685 0.332317 Ca\n0.185159 0.459729 0.670131 Mg\n0.148554 0.851446 0.500000 Mg\n0.540271 0.814841 0.329869 Mg\n0.515799 0.162333 0.166419 Cr\n0.824514 0.175486 0.000000 Cr\n0.837667 0.484201 0.833581 Cr\n0.339373 0.799947 0.657391 Si\n0.861220 0.304884 0.673577 Si\n0.470330 0.016873 0.490693 Si\n0.983127 0.529670 0.509307 Si\n0.695116 0.138780 0.326423 Si\n0.200053 0.660627 0.342609 Si\n0.797008 0.366235 0.160675 Si\n0.321612 0.870688 0.174666 Si\n0.019138 0.466350 0.993817 Si\n0.533650 0.980862 0.006183 Si\n0.129312 0.678388 0.825334 Si\n0.633765 0.202992 0.839325 Si\n0.683368 0.172684 0.733885 O\n0.070835 0.206287 0.687085 O\n0.130925 0.824485 0.628474 O\n0.843840 0.513053 0.705836 O\n0.436889 0.586058 0.643384 O\n0.484312 0.970418 0.599221 O\n0.837666 0.359061 0.566548 O\n0.885304 0.740787 0.526060 O\n0.494571 0.808866 0.460541 O\n0.191134 0.505429 0.539459 O\n0.259213 0.114696 0.473940 O\n0.640939 0.162334 0.433452 O\n0.029582 0.515688 0.400779 O\n0.413942 0.563111 0.356616 O\n0.486947 0.156160 0.294164 O\n0.175515 0.869075 0.371526 O\n0.793713 0.929165 0.312915 O\n0.827316 0.316632 0.266115 O\n0.185914 0.702382 0.234786 O\n0.240086 0.092598 0.188460 O\n0.810919 0.154020 0.130004 O\n0.535368 0.862701 0.199736 O\n0.576192 0.440953 0.149396 O\n0.966936 0.498218 0.098620 O\n0.362717 0.850430 0.068196 O\n0.756027 0.902517 0.014697 O\n0.808158 0.474129 0.963588 O\n0.525871 0.191842 0.036412 O\n0.097483 0.243973 0.985303 O\n0.149570 0.637283 0.931804 O\n0.501782 0.033064 0.901380 O\n0.559047 0.423808 0.850604 O\n0.137299 0.464632 0.800264 O\n0.845980 0.189081 0.869996 O\n0.907402 0.759914 0.811540 O\n0.297618 0.814086 0.765214 O\n",
"nsites": 60,
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"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 2.856021610221651,
"density_atomic": 0.07752635530019329,
"volume": 773.9303591362099,
"volume_molar": 7.767862601926013,
"formula_full": "Na3 Ca3 Mg3 Cr3 Si12 O36",
"formula_reduced": "NaCaMgCr(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -461.68117892,
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"updated_at": "2021-11-28T01:36:20.741000Z",
"spacegroup": 5
},
{
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{
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"structure_string": "Sr4 Ca1 Pr2 Cu4 Hg1 O14\n1.0\n-2.691752 2.691752 12.460173\n2.691752 -2.691752 12.460173\n2.691752 2.691752 -12.460173\nSr Ca Pr Cu Hg O\n4 1 2 4 1 14\ndirect\n0.604912 0.104912 0.500000 Sr\n0.106494 0.606494 0.500000 Sr\n0.895088 0.395088 0.500000 Sr\n0.393506 0.893506 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.176717 0.176717 0.000000 Cu\n0.678650 0.678650 0.000000 Cu\n0.321350 0.321350 0.000000 Cu\n0.823283 0.823283 0.000000 Cu\n0.500000 0.500000 0.000000 Hg\n0.437478 0.935302 0.999942 O\n0.935361 0.437536 0.000058 O\n0.562464 0.064639 0.999942 O\n0.064698 0.562522 0.000058 O\n0.935361 0.935302 0.497824 O\n0.437478 0.437536 0.502176 O\n0.064698 0.064639 0.502176 O\n0.562464 0.562522 0.497824 O\n0.000028 0.500028 0.500000 O\n0.499972 0.999972 0.500000 O\n0.090604 0.090604 0.000000 O\n0.586200 0.586200 0.000000 O\n0.413800 0.413800 0.000000 O\n0.909396 0.909396 0.000000 O\n",
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{
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"structure_string": "Na6 Mg8 Sc2 Si16 O44 F4\n1.0\n10.531283 0.944414 1.776406\n0.719834 8.652358 4.821137\n-0.587155 -0.031171 10.357354\nNa Mg Sc Si O F\n6 8 2 16 44 4\ndirect\n0.999822 0.501801 0.998450 Na\n0.245008 0.275326 0.448984 Na\n0.254992 0.724674 0.551016 Na\n0.500178 0.498199 0.001550 Na\n0.755137 0.275398 0.448613 Na\n0.744863 0.724602 0.551387 Na\n0.000056 0.001156 0.997590 Mg\n0.247630 0.087399 0.823899 Mg\n0.252370 0.912601 0.176101 Mg\n0.499944 0.998844 0.002410 Mg\n0.500146 0.818172 0.363124 Mg\n0.752259 0.088922 0.823894 Mg\n0.747741 0.911078 0.176106 Mg\n0.999854 0.181828 0.636876 Mg\n0.500029 0.182833 0.634345 Sc\n0.999971 0.817167 0.365655 Sc\n0.103935 0.119201 0.340757 Si\n0.104678 0.453662 0.664615 Si\n0.143140 0.633746 0.166459 Si\n0.142881 0.803159 0.830567 Si\n0.357119 0.196841 0.169433 Si\n0.356860 0.366254 0.833541 Si\n0.395322 0.546338 0.335385 Si\n0.396065 0.880799 0.659243 Si\n0.604762 0.117576 0.335730 Si\n0.603967 0.459768 0.659987 Si\n0.642844 0.633977 0.168689 Si\n0.642794 0.800778 0.832804 Si\n0.857206 0.199222 0.167196 Si\n0.857156 0.366023 0.831311 Si\n0.896033 0.540232 0.340013 Si\n0.895238 0.882424 0.664270 Si\n0.033767 0.527980 0.247729 O\n0.100439 0.111104 0.497898 O\n0.033720 0.775226 0.751132 O\n0.100073 0.608496 0.506751 O\n0.138053 0.284711 0.668629 O\n0.108024 0.802127 0.166924 O\n0.147055 0.654151 0.998622 O\n0.214966 0.223260 0.239851 O\n0.135889 0.954380 0.331473 O\n0.106917 0.969003 0.833375 O\n0.215513 0.464287 0.760861 O\n0.284487 0.535713 0.239139 O\n0.352945 0.345849 0.001378 O\n0.393083 0.030997 0.166625 O\n0.364111 0.045620 0.668527 O\n0.285034 0.776740 0.760149 O\n0.391976 0.197873 0.833076 O\n0.361947 0.715289 0.331371 O\n0.399927 0.391504 0.493249 O\n0.466280 0.224774 0.248868 O\n0.399561 0.888896 0.502102 O\n0.466233 0.472020 0.752271 O\n0.533873 0.526376 0.248335 O\n0.600319 0.114699 0.493632 O\n0.533920 0.776249 0.750961 O\n0.600290 0.608867 0.502941 O\n0.635854 0.285934 0.668734 O\n0.606882 0.802413 0.166379 O\n0.646503 0.653383 0.000470 O\n0.715635 0.224338 0.239550 O\n0.638169 0.952755 0.331597 O\n0.607649 0.969481 0.832696 O\n0.714946 0.462823 0.761148 O\n0.785054 0.537177 0.238852 O\n0.853497 0.346617 0.999530 O\n0.892351 0.030519 0.167304 O\n0.861831 0.047245 0.668403 O\n0.784365 0.775662 0.760450 O\n0.893118 0.197587 0.833621 O\n0.864146 0.714066 0.331266 O\n0.899710 0.391133 0.497059 O\n0.966080 0.223751 0.249039 O\n0.899681 0.885301 0.506368 O\n0.966127 0.473624 0.751665 O\n0.146211 0.101094 0.000966 F\n0.353789 0.898906 0.999034 F\n0.646285 0.101795 0.999391 F\n0.853715 0.898205 0.000609 F\n",
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}
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}