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{
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"results": [
{
"id": "mp-726676",
"created_at": "2022-09-04T14:42:45.872056Z",
"structure_string": "Ba4 Br8 O4\n1.0\n5.246570 0.000000 0.000000\n0.000000 8.961178 0.000000\n0.000000 0.000000 11.321145\nBa Br O\n4 8 4\ndirect\n0.250000 0.383696 0.692432 Ba\n0.250000 0.116304 0.192432 Ba\n0.750000 0.616304 0.307568 Ba\n0.750000 0.883696 0.807568 Ba\n0.250000 0.395990 0.388877 Br\n0.250000 0.104010 0.888877 Br\n0.750000 0.604010 0.611123 Br\n0.750000 0.895990 0.111123 Br\n0.250000 0.836502 0.394779 Br\n0.250000 0.663498 0.894779 Br\n0.750000 0.163498 0.605221 Br\n0.750000 0.336502 0.105221 Br\n0.250000 0.876069 0.743559 O\n0.250000 0.623931 0.243559 O\n0.750000 0.123931 0.256441 O\n0.750000 0.376069 0.756441 O\n",
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"spacegroup": 62
},
{
"id": "mp-1228434",
"created_at": "2022-09-04T14:42:45.873005Z",
"structure_string": "Ba2 La1 Tl1 Cu2 O7\n1.0\n3.945802 0.000000 0.000000\n0.000000 3.975393 0.000000\n0.000000 0.000000 12.853572\nBa La Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.496008 0.795959 Ba\n0.500000 0.496008 0.204041 Ba\n0.500000 0.499731 0.500000 La\n0.000000 0.930336 0.000000 Tl\n0.000000 0.999724 0.640165 Cu\n0.000000 0.999724 0.359835 Cu\n0.000000 0.499774 0.623286 O\n0.500000 0.998303 0.622528 O\n0.000000 0.499774 0.376714 O\n0.500000 0.998303 0.377472 O\n0.000000 0.009241 0.834266 O\n0.000000 0.009241 0.165734 O\n0.500000 0.614333 0.000000 O\n",
"nsites": 13,
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"Tl",
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],
"chemical_system": "Ba-Cu-La-O-Tl",
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"density_atomic": 0.0644769017323111,
"volume": 201.62259120284855,
"volume_molar": 9.339997112457628,
"formula_full": "Ba2 La1 Tl1 Cu2 O7",
"formula_reduced": "Ba2LaTlCu2O7",
"formula_anonymous": "ABC2D2E7",
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"updated_at": "2021-11-28T01:35:58.990000Z",
"spacegroup": 25
},
{
"id": "mp-773893",
"created_at": "2022-09-04T14:42:45.874740Z",
"structure_string": "Sn2 Sb4 H48 C16 S4 Cl4\n1.0\n10.293947 0.000000 0.000000\n0.000000 9.484266 0.000000\n0.000000 7.836761 10.436388\nSn Sb H C S Cl\n2 4 48 16 4 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.652005 0.744028 0.054537 Sb\n0.152005 0.255972 0.445463 Sb\n0.847995 0.744028 0.554537 Sb\n0.347995 0.255972 0.945463 Sb\n0.702048 0.702394 0.273717 H\n0.197369 0.596194 0.344570 H\n0.265029 0.453675 0.504355 H\n0.448281 0.177532 0.794752 H\n0.553530 0.586952 0.290361 H\n0.349147 0.483012 0.371299 H\n0.915484 0.365337 0.455977 H\n0.982027 0.223560 0.616165 H\n0.539046 0.266229 0.518310 H\n0.415484 0.634663 0.044023 H\n0.413097 0.869345 0.959177 H\n0.184968 0.863747 0.935402 H\n0.051840 0.942200 0.824208 H\n0.551840 0.057800 0.675792 H\n0.849147 0.516988 0.128701 H\n0.684968 0.136253 0.564598 H\n0.913097 0.130655 0.540823 H\n0.053530 0.413048 0.209639 H\n0.039046 0.733771 0.981690 H\n0.765029 0.546325 0.995645 H\n0.697369 0.403806 0.155430 H\n0.482027 0.776440 0.883835 H\n0.202048 0.297606 0.226283 H\n0.051719 0.177532 0.294752 H\n0.948281 0.822468 0.705248 H\n0.797952 0.702394 0.773717 H\n0.517973 0.223560 0.116165 H\n0.302631 0.596194 0.844570 H\n0.234971 0.453675 0.004355 H\n0.960954 0.266229 0.018310 H\n0.946470 0.586952 0.790361 H\n0.086903 0.869345 0.459177 H\n0.315032 0.863747 0.435402 H\n0.150853 0.483012 0.871299 H\n0.448160 0.942200 0.324208 H\n0.948160 0.057800 0.175792 H\n0.815032 0.136253 0.064598 H\n0.586903 0.130655 0.040823 H\n0.584516 0.365337 0.955977 H\n0.460954 0.733771 0.481690 H\n0.017973 0.776440 0.383835 H\n0.084516 0.634663 0.544023 H\n0.650853 0.516988 0.628701 H\n0.446470 0.413048 0.709639 H\n0.551719 0.822468 0.205248 H\n0.734971 0.546325 0.495645 H\n0.802631 0.403806 0.655430 H\n0.297952 0.297606 0.726283 H\n0.609510 0.709349 0.229541 C\n0.254402 0.477038 0.411788 C\n0.966612 0.241453 0.525754 C\n0.079239 0.867246 0.925307 C\n0.579239 0.132754 0.574693 C\n0.754402 0.522962 0.088212 C\n0.466612 0.758547 0.974246 C\n0.109510 0.290651 0.270459 C\n0.890490 0.709349 0.729541 C\n0.533388 0.241453 0.025754 C\n0.245598 0.477038 0.911788 C\n0.420761 0.867246 0.425307 C\n0.920761 0.132754 0.074693 C\n0.033388 0.758547 0.474246 C\n0.745598 0.522962 0.588212 C\n0.390490 0.290651 0.770459 C\n0.756011 0.010401 0.902247 S\n0.256011 0.989599 0.597753 S\n0.743989 0.010401 0.402247 S\n0.243989 0.989599 0.097753 S\n0.954519 0.691463 0.221332 Cl\n0.454519 0.308537 0.278668 Cl\n0.545481 0.691463 0.721332 Cl\n0.045481 0.308537 0.778668 Cl\n",
"nsites": 78,
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"elements": [
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"Sb",
"H",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-S-Sb-Sn",
"density": 2.012842691669922,
"density_atomic": 0.07655238612782947,
"volume": 1018.910107775782,
"volume_molar": 7.866692424118627,
"formula_full": "Sn2 Sb4 H48 C16 S4 Cl4",
"formula_reduced": "SnSb2H24C8(SCl)2",
"formula_anonymous": "AB2C2D2E8F24",
"energy": -376.45068063,
"energy_per_atom": -4.826290777307692,
"energy_above_hull": null,
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"energy_uncorrected": -371.98268063,
"band_gap": 3.0912,
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"updated_at": "2021-11-28T01:35:53.454000Z",
"spacegroup": 14
},
{
"id": "mp-9010",
"created_at": "2022-09-04T14:42:45.879425Z",
"structure_string": "Rb2 Au2 S2\n1.0\n3.371494 -4.081350 0.000000\n3.371494 4.081350 0.000000\n0.000000 0.000000 7.097935\nRb Au S\n2 2 2\ndirect\n0.624451 0.375549 0.250000 Rb\n0.375549 0.624451 0.750000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.186284 0.813716 0.250000 S\n0.813716 0.186284 0.750000 S\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Au-Rb-S",
"density": 5.347005454477988,
"density_atomic": 0.030715883092104386,
"volume": 195.33867810371757,
"volume_molar": 19.60595025688195,
"formula_full": "Rb2 Au2 S2",
"formula_reduced": "RbAuS",
"formula_anonymous": "ABC",
"energy": -22.34920822,
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"updated_at": "2021-11-28T01:35:51.161000Z",
"spacegroup": 63
},
{
"id": "mp-706579",
"created_at": "2022-09-04T14:42:45.450344Z",
"structure_string": "K4 H12 Se8 O24\n1.0\n6.402902 0.000000 0.000000\n0.000000 6.477904 0.000000\n0.000000 0.000000 16.252141\nK H Se O\n4 12 8 24\ndirect\n0.811387 0.750000 0.500000 K\n0.688613 0.250000 0.000000 K\n0.188613 0.250000 0.500000 K\n0.311387 0.750000 0.000000 K\n0.558463 0.969026 0.171991 H\n0.941537 0.469026 0.328009 H\n0.941537 0.030974 0.671991 H\n0.558463 0.530974 0.828009 H\n0.441537 0.030974 0.828009 H\n0.058463 0.530974 0.671991 H\n0.058463 0.969026 0.328009 H\n0.441537 0.469026 0.171991 H\n0.876657 0.750000 0.000000 H\n0.623343 0.250000 0.500000 H\n0.123343 0.250000 0.000000 H\n0.376657 0.750000 0.500000 H\n0.807987 0.709194 0.150201 Se\n0.692013 0.209194 0.349799 Se\n0.692013 0.290806 0.650201 Se\n0.807987 0.790806 0.849799 Se\n0.192013 0.290806 0.849799 Se\n0.307987 0.790806 0.650201 Se\n0.307987 0.709194 0.349799 Se\n0.192013 0.209194 0.150201 Se\n0.609092 0.567219 0.111179 O\n0.890908 0.067219 0.388821 O\n0.890908 0.432781 0.611179 O\n0.609092 0.932781 0.888821 O\n0.390908 0.432781 0.888821 O\n0.109092 0.932781 0.611179 O\n0.109092 0.567219 0.388821 O\n0.390908 0.067219 0.111179 O\n0.886585 0.850885 0.063445 O\n0.613415 0.350885 0.436555 O\n0.613415 0.149115 0.563445 O\n0.886585 0.649115 0.936555 O\n0.113415 0.149115 0.936555 O\n0.386585 0.649115 0.563445 O\n0.386585 0.850885 0.436555 O\n0.113415 0.350885 0.063445 O\n0.678529 0.908591 0.206865 O\n0.821471 0.408591 0.293135 O\n0.821471 0.091409 0.706865 O\n0.678529 0.591409 0.793135 O\n0.321471 0.091409 0.793135 O\n0.178529 0.591409 0.706865 O\n0.178529 0.908591 0.293135 O\n0.321471 0.408591 0.206865 O\n",
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"elements": [
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],
"chemical_system": "H-K-O-Se",
"density": 2.9169928810901444,
"density_atomic": 0.07120644326385668,
"volume": 674.0963008380462,
"volume_molar": 8.457297519670874,
"formula_full": "K4 H12 Se8 O24",
"formula_reduced": "KH3(SeO3)2",
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{
"id": "mp-1191426",
"created_at": "2022-09-04T14:42:45.521511Z",
"structure_string": "Rb4 U2 Pt6 Se12\n1.0\n0.000000 7.761590 8.836202\n5.078680 0.000000 8.836202\n5.078680 7.761590 0.000000\nRb U Pt Se\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.323195 0.676805 0.323195 Rb\n0.676805 0.323195 0.676805 Rb\n0.831689 0.831689 0.168311 U\n0.168311 0.168311 0.831689 U\n0.504783 0.168048 0.495217 Pt\n0.831952 0.495217 0.168048 Pt\n0.495217 0.831952 0.504783 Pt\n0.168048 0.504783 0.831952 Pt\n0.836825 0.163175 0.163175 Pt\n0.163175 0.836825 0.836825 Pt\n0.821787 0.976293 0.401285 Se\n0.800635 0.401285 0.976293 Se\n0.401285 0.800635 0.821787 Se\n0.976293 0.821787 0.800635 Se\n0.178213 0.023707 0.598715 Se\n0.199365 0.598715 0.023707 Se\n0.598715 0.199365 0.178213 Se\n0.023707 0.178213 0.199365 Se\n0.811636 0.591095 0.408905 Se\n0.188364 0.408905 0.591095 Se\n0.408905 0.188364 0.811636 Se\n0.591095 0.811636 0.188364 Se\n",
"nsites": 24,
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"elements": [
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"volume": 696.6219880852946,
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"formula_full": "Rb4 U2 Pt6 Se12",
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{
"id": "mp-983230",
"created_at": "2022-09-04T14:42:45.629872Z",
"structure_string": "Ga3 B1\n1.0\n3.959949 0.000000 0.000000\n0.000000 3.959949 0.000000\n0.000000 0.000000 3.959949\nGa B\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 B\n",
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"volume": 62.096736746099744,
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"updated_at": "2021-11-28T01:35:49.147000Z",
"spacegroup": 221
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{
"id": "mp-1239",
"created_at": "2022-09-04T14:42:46.787367Z",
"structure_string": "Sb12 Ir4\n1.0\n-4.697307 4.697307 4.697307\n4.697307 -4.697307 4.697307\n4.697307 4.697307 -4.697307\nSb Ir\n12 4\ndirect\n0.846032 0.660230 0.506262 Sb\n0.846032 0.339770 0.185803 Sb\n0.153968 0.660230 0.814197 Sb\n0.339770 0.493738 0.153968 Sb\n0.153968 0.339770 0.493738 Sb\n0.660230 0.814197 0.153968 Sb\n0.185803 0.846032 0.339770 Sb\n0.660230 0.506262 0.846032 Sb\n0.814197 0.153968 0.660230 Sb\n0.339770 0.185803 0.846032 Sb\n0.506262 0.846032 0.660230 Sb\n0.493738 0.153968 0.339770 Sb\n0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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"density": 8.931919428463367,
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"volume": 414.57854850872246,
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"formula_full": "Sb12 Ir4",
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{
"id": "mp-1100171",
"created_at": "2022-09-04T14:42:46.810950Z",
"structure_string": "Cs1 Mg6 Mo1\n1.0\n3.403081 -5.611308 0.000000\n3.403081 5.611308 0.000000\n0.000000 0.000000 5.299628\nCs Mg Mo\n1 6 1\ndirect\n0.358053 0.641947 0.500000 Cs\n0.885956 0.692805 0.500000 Mg\n0.307195 0.114044 0.500000 Mg\n0.824027 0.175973 0.500000 Mg\n0.699254 0.863173 0.000000 Mg\n0.136827 0.300746 0.000000 Mg\n0.656674 0.343326 0.000000 Mg\n0.132014 0.867985 0.000000 Mo\n",
"nsites": 8,
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"formula_full": "Cs1 Mg6 Mo1",
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{
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"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.726936 0.000000 0.000000\n0.029931 8.760189 0.000000\n0.162963 0.009267 12.261635\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.076306 0.903083 0.302378 Li\n0.082585 0.295546 0.241386 Li\n0.210874 0.227615 0.821439 Li\n0.289424 0.726919 0.678830 Li\n0.419055 0.795235 0.258971 Li\n0.423942 0.403173 0.197433 Li\n0.579076 0.595220 0.802417 Li\n0.584405 0.205105 0.741247 Li\n0.710863 0.273351 0.321920 Li\n0.787665 0.772218 0.179252 Li\n0.915558 0.702815 0.759611 Li\n0.922528 0.098270 0.697774 Li\n0.745987 0.957114 0.389713 Mn\n0.755914 0.532931 0.606667 Mn\n0.246333 0.469581 0.389541 V\n0.246499 0.541098 0.888590 V\n0.254147 0.968860 0.110106 V\n0.253095 0.042702 0.611138 V\n0.746207 0.030710 0.890608 V\n0.752918 0.458342 0.111564 V\n0.038672 0.752770 0.506734 P\n0.105005 0.612414 0.146951 P\n0.106285 0.901554 0.851234 P\n0.394809 0.111931 0.353147 P\n0.395804 0.401707 0.648167 P\n0.460958 0.251881 0.993692 P\n0.538851 0.747667 0.006030 P\n0.603847 0.597327 0.348100 P\n0.607007 0.886907 0.644948 P\n0.892912 0.098088 0.150346 P\n0.894708 0.387913 0.855254 P\n0.959935 0.252047 0.493705 P\n0.049017 0.137167 0.566035 O\n0.065119 0.329544 0.407348 O\n0.069529 0.404724 0.834079 O\n0.071538 0.103697 0.152872 O\n0.115230 0.643256 0.424785 O\n0.147490 0.586269 0.027168 O\n0.149331 0.778403 0.181296 O\n0.150801 0.024710 0.762837 O\n0.158427 0.740059 0.812559 O\n0.165992 0.836098 0.570651 O\n0.171455 0.948850 0.959145 O\n0.192959 0.491964 0.217298 O\n0.307285 0.991906 0.283213 O\n0.329691 0.448905 0.540371 O\n0.333087 0.333569 0.929514 O\n0.342686 0.239460 0.686215 O\n0.350271 0.277699 0.318711 O\n0.349776 0.524068 0.736512 O\n0.352115 0.085401 0.473134 O\n0.384113 0.142098 0.075982 O\n0.425042 0.603837 0.346598 O\n0.432198 0.904939 0.665101 O\n0.436121 0.826621 0.093296 O\n0.449251 0.635035 0.933953 O\n0.550169 0.364774 0.065209 O\n0.563940 0.172681 0.906318 O\n0.570031 0.095031 0.333443 O\n0.574638 0.393194 0.651801 O\n0.615599 0.857872 0.923746 O\n0.643460 0.911260 0.523500 O\n0.647784 0.472466 0.260908 O\n0.651985 0.720184 0.679501 O\n0.653464 0.757371 0.307758 O\n0.667104 0.665517 0.069467 O\n0.670730 0.550543 0.455746 O\n0.694099 0.006411 0.715696 O\n0.805760 0.509502 0.788544 O\n0.828081 0.050602 0.042119 O\n0.832863 0.173513 0.430219 O\n0.841731 0.259779 0.188124 O\n0.847751 0.974549 0.239125 O\n0.850539 0.221707 0.819848 O\n0.855368 0.410273 0.975907 O\n0.889251 0.361733 0.580758 O\n0.927672 0.895122 0.848225 O\n0.930580 0.595040 0.167189 O\n0.937626 0.674123 0.595174 O\n0.949080 0.866386 0.434108 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
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"density_atomic": 0.08534269158992187,
"volume": 937.3971983963909,
"volume_molar": 7.056422345965891,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
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"energy_uncorrected": -566.84158026,
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"updated_at": "2021-11-28T01:35:51.489000Z",
"spacegroup": 1
},
{
"id": "mp-1207954",
"created_at": "2022-09-04T14:42:46.842952Z",
"structure_string": "U4 Mn6 Si2\n1.0\n-2.577967 -4.465168 0.000000\n-2.577967 4.465168 0.000000\n0.000000 0.000000 -7.757756\nU Mn Si\n4 6 2\ndirect\n0.666667 0.333333 0.425172 U\n0.333333 0.666667 0.574828 U\n0.333333 0.666667 0.925172 U\n0.666667 0.333333 0.074828 U\n0.831020 0.168980 0.750000 Mn\n0.168980 0.831020 0.250000 Mn\n0.337961 0.168980 0.750000 Mn\n0.662039 0.831020 0.250000 Mn\n0.831020 0.662039 0.750000 Mn\n0.168980 0.337961 0.250000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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"elements": [
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],
"chemical_system": "Mn-Si-U",
"density": 12.439310891751719,
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"volume": 178.5999236754156,
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"formula_full": "U4 Mn6 Si2",
"formula_reduced": "U2Mn3Si",
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},
{
"id": "mp-32742",
"created_at": "2022-09-04T14:42:44.335267Z",
"structure_string": "U16 N25\n1.0\n5.328164 -7.544750 0.000000\n5.328164 7.544750 0.000000\n-5.355300 0.000000 7.525513\nU N\n16 25\ndirect\n0.227334 0.749068 0.978632 U\n0.249755 0.021943 0.769102 U\n0.020834 0.020834 0.020834 U\n0.478207 0.731227 0.751757 U\n0.751757 0.478207 0.731227 U\n0.978632 0.227334 0.749068 U\n0.273582 0.250927 0.506254 U\n0.499098 0.995536 0.500385 U\n0.731227 0.751757 0.478207 U\n0.021943 0.769102 0.249755 U\n0.250927 0.506254 0.273582 U\n0.506254 0.273582 0.250927 U\n0.995536 0.500385 0.499098 U\n0.749068 0.978632 0.227334 U\n0.769102 0.249755 0.021943 U\n0.500385 0.499098 0.995536 U\n0.975482 0.739732 0.977200 N\n0.236462 0.265742 0.759541 N\n0.999448 0.472321 0.735176 N\n0.531612 0.505049 0.761258 N\n0.522866 0.264536 0.994109 N\n0.731494 0.232697 0.762760 N\n0.977200 0.975482 0.739732 N\n0.739732 0.977200 0.975482 N\n0.759541 0.236462 0.265742 N\n0.735176 0.999448 0.472321 N\n0.512876 0.230702 0.480137 N\n0.230702 0.480137 0.512876 N\n0.761258 0.531612 0.505049 N\n0.505049 0.761258 0.531612 N\n0.264536 0.994109 0.522866 N\n0.232697 0.762760 0.731494 N\n0.015067 0.019718 0.268985 N\n0.268985 0.015067 0.019718 N\n0.265742 0.759541 0.236462 N\n0.472321 0.735176 0.999448 N\n0.480137 0.512876 0.230702 N\n0.267388 0.267388 0.267388 N\n0.994109 0.522866 0.264536 N\n0.762760 0.731494 0.232697 N\n0.019718 0.268985 0.015067 N\n",
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],
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}
]
}