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{
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"results": [
{
"id": "mp-754868",
"created_at": "2022-09-04T14:48:30.388635Z",
"structure_string": "Li8 Fe4 O8\n1.0\n-3.129725 -0.011842 0.006964\n-0.032523 -5.553139 5.187129\n0.009858 5.693866 5.328129\nLi Fe O\n8 4 8\ndirect\n0.999810 0.648814 0.983400 Li\n0.501188 0.401393 0.233627 Li\n0.500188 0.899915 0.735000 Li\n0.001614 0.153244 0.485275 Li\n0.500294 0.601185 0.766598 Li\n0.999866 0.350089 0.015003 Li\n0.998889 0.848605 0.516373 Li\n0.498479 0.096753 0.264729 Li\n0.000238 0.500425 0.499768 Fe\n0.499826 0.749565 0.250219 Fe\n0.500136 0.249784 0.750365 Fe\n0.999938 0.000233 0.999639 Fe\n0.005763 0.451254 0.792387 O\n0.504818 0.202119 0.042302 O\n0.501359 0.698322 0.542400 O\n0.000766 0.948668 0.291833 O\n0.494364 0.798745 0.957616 O\n0.998715 0.551675 0.207599 O\n0.995207 0.047883 0.707701 O\n0.499336 0.301331 0.458168 O\n",
"nsites": 20,
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"elements": [
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"density": 3.6516440712392777,
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"volume": 185.03409607915168,
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"formula_full": "Li8 Fe4 O8",
"formula_reduced": "Li2FeO2",
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"energy": -125.24196061,
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"updated_at": "2021-11-28T01:39:52.664000Z",
"spacegroup": 164
},
{
"id": "mp-1074700",
"created_at": "2022-09-04T14:48:16.549262Z",
"structure_string": "Mg8 Si4\n1.0\n5.663163 0.000000 0.000000\n-1.415576 6.753092 0.000000\n-1.763768 -2.668218 6.298562\nMg Si\n8 4\ndirect\n0.672128 0.747087 0.024478 Mg\n0.663890 0.351770 0.176256 Mg\n0.157993 0.221446 0.232958 Mg\n0.472485 0.270386 0.674193 Mg\n0.547236 0.683557 0.512096 Mg\n0.872532 0.088389 0.516208 Mg\n0.113136 0.487621 0.967987 Mg\n0.213587 0.918989 0.833328 Mg\n0.049175 0.750843 0.373596 Si\n0.099421 0.499855 0.570838 Si\n0.374735 0.918064 0.251765 Si\n0.764034 0.062512 0.866307 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1148318138512487,
"density_atomic": 0.04981706177470477,
"volume": 240.8813280532163,
"volume_molar": 12.088510533268378,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -34.10487744,
"energy_per_atom": -2.8420731200000002,
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"energy_uncorrected": -34.38887744,
"band_gap": 0.0,
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"total_magnetization": 0.0002489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.697000Z",
"spacegroup": 1
},
{
"id": "mp-1179268",
"created_at": "2022-09-04T14:48:16.566953Z",
"structure_string": "Ti4 O6\n1.0\n3.360822 5.865527 12.359120\n-1.369308 4.008315 6.042304\n-2.614242 -5.398870 -4.755231\nTi O\n4 6\ndirect\n0.311572 0.222237 0.036288 Ti\n0.688428 0.777763 0.963712 Ti\n0.275284 0.722237 0.963712 Ti\n0.724716 0.277763 0.036288 Ti\n0.405143 0.854867 0.083907 O\n0.926145 0.250000 0.852290 O\n0.678763 0.645133 0.083907 O\n0.594857 0.145133 0.916093 O\n0.073855 0.750000 0.147710 O\n0.321237 0.354867 0.916093 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.520071328829436,
"density_atomic": 0.07374257485370993,
"volume": 135.60687323215848,
"volume_molar": 8.166436786275346,
"formula_full": "Ti4 O6",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
"energy": -90.52125946,
"energy_per_atom": -9.052125946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -86.39925946,
"band_gap": 0.4165000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.239000Z",
"spacegroup": 15
},
{
"id": "mp-1209501",
"created_at": "2022-09-04T14:48:16.578505Z",
"structure_string": "Rb2 Pr2 Cl8 O8\n1.0\n7.164254 0.000000 0.000000\n0.000000 8.021486 0.000000\n0.000000 0.000000 8.786015\nRb Pr Cl O\n2 2 8 8\ndirect\n0.000000 0.104584 0.000000 Rb\n0.500000 0.895416 0.500000 Rb\n0.000000 0.426629 0.500000 Pr\n0.500000 0.573371 0.000000 Pr\n0.182269 0.610345 0.227217 Cl\n0.817731 0.610345 0.772783 Cl\n0.317731 0.389655 0.727217 Cl\n0.682269 0.389655 0.272783 Cl\n0.154691 0.172523 0.338811 Cl\n0.845309 0.172523 0.661189 Cl\n0.345309 0.827477 0.838811 Cl\n0.654691 0.827477 0.161189 Cl\n0.442431 0.170985 0.052993 O\n0.557569 0.170985 0.947007 O\n0.057569 0.829015 0.552993 O\n0.942431 0.829015 0.447007 O\n0.263435 0.582091 0.403267 O\n0.736565 0.582091 0.596733 O\n0.236565 0.417909 0.903267 O\n0.763435 0.417909 0.096733 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-Rb",
"density": 2.8427003821579513,
"density_atomic": 0.0396106756718609,
"volume": 504.9143863558944,
"volume_molar": 15.203327531921097,
"formula_full": "Rb2 Pr2 Cl8 O8",
"formula_reduced": "RbPr(ClO)4",
"formula_anonymous": "ABC4D4",
"energy": -89.12560377999998,
"energy_per_atom": -4.456280188999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -87.83760378,
"band_gap": 1.3826999999999998,
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"is_magnetic": true,
"total_magnetization": 4.0000616,
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"updated_at": "2021-11-28T01:38:49.936000Z",
"spacegroup": 18
},
{
"id": "mp-684898",
"created_at": "2022-09-04T14:48:16.581125Z",
"structure_string": "Cu18 S11\n1.0\n-3.839476 0.000000 0.000000\n1.901705 3.350729 0.000000\n-0.708252 -1.535395 -35.053640\nCu S\n18 11\ndirect\n0.032294 0.060847 0.080752 Cu\n0.318772 0.724190 0.152520 Cu\n0.583100 0.907637 0.217079 Cu\n0.829240 0.546169 0.256492 Cu\n0.078073 0.141792 0.335949 Cu\n0.192654 0.380050 0.402372 Cu\n0.520205 0.039950 0.439030 Cu\n0.850555 0.696585 0.524411 Cu\n0.881181 0.766999 0.652740 Cu\n0.242400 0.491178 0.745135 Cu\n0.206933 0.407319 0.604327 Cu\n0.567179 0.131187 0.696657 Cu\n0.609319 0.225072 0.837269 Cu\n0.995169 0.986030 0.931331 Cu\n0.937773 0.868520 0.791115 Cu\n0.322721 0.631138 0.885654 Cu\n0.335295 0.672988 0.965981 Cu\n0.677560 0.366886 0.999519 Cu\n0.012448 0.035305 0.003903 S\n0.365389 0.729416 0.089935 S\n0.711094 0.454794 0.183919 S\n0.483302 0.958660 0.368410 S\n0.140224 0.205916 0.273926 S\n0.852036 0.704712 0.458161 S\n0.547443 0.094158 0.630566 S\n0.185896 0.371586 0.541270 S\n0.908856 0.819751 0.722709 S\n0.649227 0.297214 0.902426 S\n0.273845 0.548320 0.812988 S\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 5.510536883129754,
"density_atomic": 0.06430631360145132,
"volume": 450.9666061676641,
"volume_molar": 9.364773725521234,
"formula_full": "Cu18 S11",
"formula_reduced": "Cu18S11",
"formula_anonymous": "A11B18",
"energy": -127.05576927,
"energy_per_atom": -4.381233423103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -121.52276927,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.001192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.168000Z",
"spacegroup": 1
},
{
"id": "mp-755824",
"created_at": "2022-09-04T14:48:16.589091Z",
"structure_string": "Li5 Fe2 Ni3 O10\n1.0\n5.083201 0.000000 0.000000\n0.774720 5.040625 0.000000\n2.448968 2.168576 6.987309\nLi Fe Ni O\n5 2 3 10\ndirect\n0.503444 0.787311 0.408485 Li\n0.500977 0.600433 0.791190 Li\n0.000000 0.500000 0.500000 Li\n0.499023 0.399567 0.208810 Li\n0.496556 0.212689 0.591515 Li\n0.006026 0.898995 0.692464 Fe\n0.993974 0.101005 0.307536 Fe\n0.500000 0.000000 0.000000 Ni\n0.998976 0.302061 0.898844 Ni\n0.001024 0.697939 0.101156 Ni\n0.233172 0.939023 0.864920 O\n0.766387 0.660862 0.955507 O\n0.757631 0.867469 0.551014 O\n0.228672 0.764652 0.237165 O\n0.224564 0.544501 0.669600 O\n0.775436 0.455499 0.330400 O\n0.771328 0.235348 0.762835 O\n0.242369 0.132531 0.448986 O\n0.233613 0.339138 0.044493 O\n0.766828 0.060977 0.135080 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.47493848802594,
"density_atomic": 0.11171162626151758,
"volume": 179.03239500944943,
"volume_molar": 5.390791416734129,
"formula_full": "Li5 Fe2 Ni3 O10",
"formula_reduced": "Li5Fe2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -126.49132676,
"energy_per_atom": -6.324566338,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -107.48632676,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.447000Z",
"spacegroup": 2
},
{
"id": "mp-532403",
"created_at": "2022-09-04T14:48:16.406918Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.215530 -0.027002 2.981470\n1.712542 4.863549 2.982495\n-0.009449 0.000947 29.828886\nZn Fe O\n10 20 40\ndirect\n0.001300 0.994012 0.002214 Zn\n0.123738 0.624155 0.125591 Zn\n0.991619 0.000135 0.201646 Zn\n0.122745 0.626305 0.324957 Zn\n0.994803 0.007992 0.397919 Zn\n0.126413 0.624298 0.524674 Zn\n0.997667 0.996343 0.601174 Zn\n0.122325 0.624220 0.725368 Zn\n0.250444 0.256446 0.848510 Zn\n0.990942 0.003847 0.799937 Zn\n0.255802 0.248103 0.049557 Fe\n0.623453 0.121527 0.126010 Fe\n0.627118 0.620615 0.026271 Fe\n0.259193 0.240680 0.251906 Fe\n0.623293 0.624868 0.126023 Fe\n0.625554 0.125765 0.324881 Fe\n0.633533 0.621399 0.224706 Fe\n0.263270 0.248064 0.448065 Fe\n0.625493 0.624425 0.324877 Fe\n0.634075 0.117375 0.524587 Fe\n0.624703 0.630417 0.422912 Fe\n0.266508 0.249989 0.646978 Fe\n0.633114 0.625916 0.524681 Fe\n0.627059 0.125012 0.724368 Fe\n0.630376 0.621515 0.625249 Fe\n0.627830 0.625169 0.723401 Fe\n0.121182 0.626044 0.925715 Fe\n0.626755 0.122052 0.925313 Fe\n0.615137 0.633440 0.824192 Fe\n0.626854 0.625335 0.925198 Fe\n0.397538 0.389604 0.072593 O\n0.388188 0.375653 0.172110 O\n0.398306 0.849593 0.072444 O\n0.855459 0.389222 0.073276 O\n0.397362 0.363166 0.279002 O\n0.392050 0.865235 0.175379 O\n0.854755 0.400887 0.174955 O\n0.409300 0.374161 0.368317 O\n0.397953 0.844423 0.278873 O\n0.846669 0.870358 0.082473 O\n0.855541 0.869579 0.174830 O\n0.852101 0.370175 0.281686 O\n0.389115 0.378029 0.475294 O\n0.409480 0.875469 0.367771 O\n0.845431 0.413430 0.371494 O\n0.389525 0.856099 0.475193 O\n0.397811 0.376164 0.569038 O\n0.829380 0.875110 0.284272 O\n0.846036 0.884007 0.371380 O\n0.867472 0.381089 0.474467 O\n0.396741 0.394915 0.671556 O\n0.406136 0.855157 0.576948 O\n0.407634 0.396311 0.765820 O\n0.408609 0.847951 0.672676 O\n0.857749 0.874681 0.479110 O\n0.845883 0.407638 0.577067 O\n0.849091 0.858343 0.576606 O\n0.868631 0.383109 0.669449 O\n0.378271 0.381774 0.878973 O\n0.389500 0.880949 0.773220 O\n0.841836 0.857682 0.681990 O\n0.383044 0.380079 0.971365 O\n0.378986 0.849553 0.878512 O\n0.841513 0.411543 0.771906 O\n0.855599 0.872074 0.772931 O\n0.846918 0.384519 0.876850 O\n0.409906 0.850913 0.977528 O\n0.853714 0.406901 0.977286 O\n0.863920 0.865879 0.881323 O\n0.854556 0.853115 0.977153 O\n",
"nsites": 70,
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"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.280647143104107,
"density_atomic": 0.09233046126514487,
"volume": 758.1463261510347,
"volume_molar": 6.522376989654858,
"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -495.49122705,
"energy_per_atom": -7.078446100714286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -422.89122705,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 99.9999931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.501000Z",
"spacegroup": 1
},
{
"id": "mp-762413",
"created_at": "2022-09-04T14:48:16.411460Z",
"structure_string": "Li6 Cr2 Si2 O10\n1.0\n5.097179 0.000000 0.000000\n1.627402 5.496844 0.000000\n1.508023 1.092992 5.965054\nLi Cr Si O\n6 2 2 10\ndirect\n0.510912 0.243197 0.994474 Li\n0.297377 0.447615 0.400833 Li\n0.313764 0.948591 0.396181 Li\n0.686236 0.051409 0.603819 Li\n0.702623 0.552385 0.599167 Li\n0.489088 0.756803 0.005526 Li\n0.900216 0.345210 0.213452 Cr\n0.099784 0.654790 0.786548 Cr\n0.897544 0.848945 0.215358 Si\n0.102456 0.151055 0.784642 Si\n0.644963 0.119878 0.282964 O\n0.648043 0.667865 0.280853 O\n0.157489 0.045077 0.094351 O\n0.000911 0.757661 0.475124 O\n0.159619 0.578296 0.107378 O\n0.840381 0.421704 0.892622 O\n0.999089 0.242339 0.524876 O\n0.842511 0.954923 0.905649 O\n0.351957 0.332135 0.719147 O\n0.355037 0.880122 0.717036 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.5947097078030565,
"density_atomic": 0.11966642561043968,
"volume": 167.1312558888297,
"volume_molar": 5.032439741790556,
"formula_full": "Li6 Cr2 Si2 O10",
"formula_reduced": "Li3CrSiO5",
"formula_anonymous": "ABC3D5",
"energy": -143.01249855,
"energy_per_atom": -7.1506249275,
"energy_above_hull": null,
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"energy_uncorrected": -132.14449855,
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"updated_at": "2021-11-28T01:38:49.842000Z",
"spacegroup": 2
},
{
"id": "mp-1236543",
"created_at": "2022-09-04T14:48:16.411840Z",
"structure_string": "Ba2 Li1 Mn2 O6\n1.0\n5.881795 0.000039 0.000106\n-2.940512 5.361958 -0.771610\n-0.000125 -0.715346 5.174136\nBa Li Mn O\n2 1 2 6\ndirect\n0.664375 0.328775 0.233235 Ba\n0.373716 0.747422 0.617049 Ba\n0.205714 0.411569 0.998494 Li\n0.000586 0.001166 0.510341 Mn\n0.978912 0.957797 0.004448 Mn\n0.837103 0.674152 0.702545 O\n0.145259 0.840152 0.220542 O\n0.694973 0.840177 0.220594 O\n0.279277 0.131989 0.810603 O\n0.144509 0.289008 0.296515 O\n0.852659 0.131959 0.810635 O\n",
"nsites": 11,
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"elements": [
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"Li",
"Mn",
"O"
],
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"density": 5.061147336292685,
"density_atomic": 0.06877758318706573,
"volume": 159.93583214579505,
"volume_molar": 8.755964488633733,
"formula_full": "Ba2 Li1 Mn2 O6",
"formula_reduced": "Ba2LiMn2O6",
"formula_anonymous": "AB2C2D6",
"energy": -79.31666019,
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"energy_above_hull": null,
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"energy_uncorrected": -71.85866019,
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"updated_at": "2021-11-28T01:38:50.423000Z",
"spacegroup": 8
},
{
"id": "mp-1350689",
"created_at": "2022-09-04T14:48:16.430373Z",
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"updated_at": "2021-11-28T01:38:52.837000Z",
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},
{
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"structure_string": "Nb6 Sn1 S8\n1.0\n4.824267 -8.355876 0.000000\n4.824267 8.355876 0.000000\n0.000000 0.000000 3.410852\nNb Sn S\n6 1 8\ndirect\n0.487108 0.374683 0.748981 Nb\n0.625317 0.112425 0.748981 Nb\n0.887575 0.512892 0.748981 Nb\n0.512892 0.625317 0.251019 Nb\n0.374683 0.887575 0.251019 Nb\n0.112425 0.487108 0.251019 Nb\n0.000000 0.000000 0.500000 Sn\n0.333333 0.666667 0.750287 S\n0.666667 0.333333 0.249713 S\n0.339664 0.054553 0.751419 S\n0.945447 0.285111 0.751419 S\n0.714889 0.660336 0.751419 S\n0.660336 0.945447 0.248581 S\n0.054553 0.714889 0.248581 S\n0.285111 0.339664 0.248581 S\n",
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],
"chemical_system": "Nb-S-Sn",
"density": 5.631967120228376,
"density_atomic": 0.05454752696011267,
"volume": 274.9895519730638,
"volume_molar": 11.040171930074171,
"formula_full": "Nb6 Sn1 S8",
"formula_reduced": "Nb6SnS8",
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"updated_at": "2021-11-28T01:38:47.137000Z",
"spacegroup": 147
},
{
"id": "mp-1233560",
"created_at": "2022-09-04T14:48:16.438131Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.891916 -0.015863 -0.019258\n-0.023668 4.816637 -9.259192\n-0.031326 -4.814192 -3.088767\nMg V O F\n1 8 8 8\ndirect\n0.000075 0.737907 0.243934 Mg\n0.474153 0.266116 0.748843 V\n0.524282 0.992791 0.492697 V\n0.510911 0.737455 0.251381 V\n0.485219 0.515000 0.012924 V\n0.981358 0.236147 0.249129 V\n0.026963 0.769883 0.739367 V\n0.979935 0.475073 0.532040 V\n0.010640 0.026470 0.981821 V\n0.794499 0.319116 0.525215 O\n0.779938 0.074687 0.265370 O\n0.750571 0.821339 0.489078 O\n0.752987 0.581312 0.269514 O\n0.297494 0.435083 0.741227 O\n0.254736 0.679259 0.001856 O\n0.217718 0.927265 0.723937 O\n0.217445 0.188463 0.979974 O\n0.794064 0.589426 0.775239 F\n0.783169 0.838863 0.001449 F\n0.693653 0.085243 0.757719 F\n0.700030 0.339981 0.017020 F\n0.270227 0.905228 0.240182 F\n0.293850 0.166684 0.482191 F\n0.226263 0.664264 0.500741 F\n0.207598 0.414446 0.250962 F\n",
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]
}