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{
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{
"id": "mp-775116",
"created_at": "2022-09-04T14:42:55.049250Z",
"structure_string": "Mn1 Cr3 P4 O16\n1.0\n5.837548 0.000000 0.000000\n0.000000 4.801961 0.000000\n0.000000 0.120330 9.911618\nMn Cr P O\n1 3 4 16\ndirect\n0.000000 0.052798 0.276847 Mn\n0.000000 0.470554 0.770303 Cr\n0.500000 0.528944 0.226957 Cr\n0.500000 0.972094 0.730063 Cr\n0.500000 0.082838 0.406692 P\n0.500000 0.411552 0.907103 P\n0.000000 0.585684 0.095361 P\n0.000000 0.920405 0.593671 P\n0.500000 0.166084 0.554130 O\n0.298262 0.236753 0.328396 O\n0.701738 0.236753 0.328396 O\n0.000000 0.234373 0.609432 O\n0.000000 0.264883 0.113465 O\n0.295814 0.264969 0.827326 O\n0.704186 0.264969 0.827326 O\n0.500000 0.323669 0.054404 O\n0.000000 0.657412 0.945241 O\n0.792742 0.724887 0.169575 O\n0.207258 0.724887 0.169575 O\n0.500000 0.726553 0.889834 O\n0.500000 0.769599 0.389014 O\n0.795804 0.768405 0.671186 O\n0.204196 0.768405 0.671186 O\n0.000000 0.842532 0.444516 O\n",
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"volume": 277.8392825661651,
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"formula_full": "Mn1 Cr3 P4 O16",
"formula_reduced": "MnCr3(PO4)4",
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"energy": -199.56168222,
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{
"id": "mp-759677",
"created_at": "2022-09-04T14:42:55.270329Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.956457 0.000000 0.000000\n0.000000 9.859381 0.000000\n0.000000 0.031362 14.548931\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.782576 0.147413 Mn\n0.500000 0.784261 0.480638 Mn\n0.000000 0.716253 0.313969 Mn\n0.000000 0.715428 0.646539 Mn\n0.500000 0.776987 0.820693 Fe\n0.000000 0.725623 0.987781 Fe\n0.500000 0.271463 0.009684 Fe\n0.500000 0.273011 0.345422 Fe\n0.500000 0.277069 0.680761 Co\n0.000000 0.220842 0.517653 Co\n0.000000 0.227624 0.179912 Co\n0.000000 0.226537 0.842855 Co\n0.000000 0.901695 0.472536 P\n0.000000 0.903784 0.139679 P\n0.000000 0.902048 0.805521 P\n0.500000 0.599249 0.973460 P\n0.500000 0.599650 0.306470 P\n0.500000 0.597952 0.639266 P\n0.000000 0.399323 0.027917 P\n0.000000 0.401235 0.362852 P\n0.000000 0.402424 0.694137 P\n0.500000 0.096670 0.193297 P\n0.500000 0.097564 0.528760 P\n0.500000 0.098251 0.860361 P\n0.500000 0.944332 0.217479 O\n0.500000 0.946029 0.552408 O\n0.500000 0.947747 0.884570 O\n0.000000 0.880647 0.243528 O\n0.000000 0.879899 0.577251 O\n0.000000 0.882578 0.910094 O\n0.201631 0.828784 0.424612 O\n0.798369 0.828784 0.424612 O\n0.199344 0.828627 0.090328 O\n0.800656 0.828627 0.090328 O\n0.204063 0.830400 0.758926 O\n0.795937 0.830400 0.758926 O\n0.701435 0.673711 0.925347 O\n0.298565 0.673711 0.925347 O\n0.701733 0.671997 0.257797 O\n0.298267 0.671997 0.257797 O\n0.701438 0.670149 0.590886 O\n0.298562 0.670149 0.590886 O\n0.500000 0.617800 0.743210 O\n0.500000 0.620070 0.078209 O\n0.500000 0.621042 0.410946 O\n0.000000 0.551012 0.049224 O\n0.000000 0.553486 0.384939 O\n0.000000 0.554169 0.718499 O\n0.500000 0.448748 0.952300 O\n0.500000 0.448130 0.285634 O\n0.500000 0.444213 0.616446 O\n0.000000 0.382217 0.257074 O\n0.000000 0.385914 0.589458 O\n0.000000 0.377852 0.923331 O\n0.203055 0.326034 0.075915 O\n0.796945 0.326034 0.075915 O\n0.201926 0.329491 0.743076 O\n0.798074 0.329491 0.743076 O\n0.202588 0.327979 0.409653 O\n0.797412 0.327979 0.409653 O\n0.700574 0.170356 0.242226 O\n0.299426 0.170356 0.242226 O\n0.704082 0.171239 0.576510 O\n0.295918 0.171239 0.576510 O\n0.700281 0.172483 0.908638 O\n0.299719 0.172483 0.908638 O\n0.500000 0.117934 0.755003 O\n0.500000 0.114171 0.089315 O\n0.500000 0.117098 0.424959 O\n0.000000 0.053418 0.449604 O\n0.000000 0.055050 0.116321 O\n0.000000 0.056299 0.784166 O\n",
"nsites": 72,
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"elements": [
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"Co",
"P",
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],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5342620384433743,
"density_atomic": 0.08426820667931946,
"volume": 854.4147649183302,
"volume_molar": 7.146397196889575,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.35183549,
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"updated_at": "2021-11-28T01:36:06.281000Z",
"spacegroup": 6
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{
"id": "mp-1222757",
"created_at": "2022-09-04T14:40:21.055639Z",
"structure_string": "Li2 Mg1 Ti9 O20\n1.0\n10.075703 0.000000 0.000000\n0.000000 5.241825 0.000000\n0.000000 2.549030 7.025605\nLi Mg Ti O\n2 1 9 20\ndirect\n0.500000 0.212955 0.400893 Li\n0.000000 0.284149 0.095083 Li\n0.500000 0.700887 0.903884 Mg\n0.184535 0.802298 0.939147 Ti\n0.190030 0.305100 0.427287 Ti\n0.318009 0.199748 0.067853 Ti\n0.320996 0.707472 0.568266 Ti\n0.815465 0.802298 0.939147 Ti\n0.809970 0.305100 0.427287 Ti\n0.681991 0.199748 0.067853 Ti\n0.679004 0.707472 0.568266 Ti\n0.000000 0.797328 0.597946 Ti\n0.500000 0.316016 0.104358 O\n0.500000 0.817684 0.608121 O\n0.000000 0.682039 0.869893 O\n0.000000 0.148832 0.407517 O\n0.311365 0.528582 0.843458 O\n0.303434 0.028758 0.343003 O\n0.185464 0.477873 0.160547 O\n0.183361 0.965034 0.654732 O\n0.688635 0.528582 0.843458 O\n0.696566 0.028758 0.343003 O\n0.814536 0.477873 0.160547 O\n0.816639 0.965034 0.654732 O\n0.363500 0.930065 0.974910 O\n0.358541 0.432226 0.479382 O\n0.137324 0.068352 0.022757 O\n0.128130 0.574547 0.524809 O\n0.636500 0.930065 0.974910 O\n0.641459 0.432226 0.479382 O\n0.862676 0.068352 0.022757 O\n0.871870 0.574547 0.524809 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.530794056762673,
"density_atomic": 0.08623992582503141,
"volume": 371.05783306126057,
"volume_molar": 6.983007814985915,
"formula_full": "Li2 Mg1 Ti9 O20",
"formula_reduced": "Li2MgTi9O20",
"formula_anonymous": "AB2C9D20",
"energy": -283.79973673,
"energy_per_atom": -8.8687417728125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:04.741000Z",
"spacegroup": 6
},
{
"id": "mp-1224871",
"created_at": "2022-09-04T14:40:21.272391Z",
"structure_string": "Ga3 Ge1 Pt8\n1.0\n4.125655 0.000000 0.000000\n0.000000 5.587310 0.000000\n0.000000 0.019574 8.001480\nGa Ge Pt\n3 1 8\ndirect\n0.000000 0.695971 0.398233 Ga\n0.500000 0.799818 0.892157 Ga\n0.500000 0.304904 0.604322 Ga\n0.000000 0.197153 0.103891 Ge\n0.000000 0.647455 0.073137 Pt\n0.000000 0.154766 0.426162 Pt\n0.500000 0.344741 0.928949 Pt\n0.500000 0.846792 0.571853 Pt\n0.000000 0.546853 0.705352 Pt\n0.000000 0.048100 0.797201 Pt\n0.500000 0.458414 0.298992 Pt\n0.500000 0.955032 0.199749 Pt\n",
"nsites": 12,
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"elements": [
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"Ge",
"Pt"
],
"chemical_system": "Ga-Ge-Pt",
"density": 16.587697829131958,
"density_atomic": 0.06506017782277275,
"volume": 184.44462344828835,
"volume_molar": 9.256262373589909,
"formula_full": "Ga3 Ge1 Pt8",
"formula_reduced": "Ga3GePt8",
"formula_anonymous": "AB3C8",
"energy": -68.12467387,
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"updated_at": "2021-11-28T01:35:05.266000Z",
"spacegroup": 6
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{
"id": "mp-1233740",
"created_at": "2022-09-04T14:40:21.287291Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.125617 0.000000 0.000000\n0.000000 8.810423 -1.198200\n0.000000 0.376557 9.984250\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.816110 0.597290 Ba\n0.750000 0.575977 0.872751 Ba\n0.250000 0.408959 0.199295 Ba\n0.750000 0.039663 0.817759 Ba\n0.250000 0.892865 0.093629 Ba\n0.750000 0.222279 0.468405 Ba\n0.750000 0.158166 0.131798 Mg\n0.250000 0.248926 0.717215 Sc\n0.750000 0.742221 0.269032 Sc\n0.250000 0.459731 0.541755 C\n0.750000 0.587593 0.484169 C\n0.250000 0.548235 0.447070 O\n0.750000 0.734174 0.499782 O\n0.250000 0.508837 0.667430 O\n0.250000 0.311848 0.511330 O\n0.750000 0.505793 0.582269 O\n0.750000 0.525048 0.357426 O\n0.500872 0.174802 0.254987 F\n0.250000 0.099363 0.862502 F\n0.750000 0.914241 0.118739 F\n0.493893 0.807368 0.836897 F\n0.476637 0.081324 0.619952 F\n0.515992 0.637311 0.120468 F\n0.976373 0.327452 0.802494 F\n0.523627 0.327452 0.802494 F\n0.023363 0.081324 0.619952 F\n0.018026 0.857444 0.327522 F\n0.006107 0.807368 0.836897 F\n0.999128 0.174802 0.254987 F\n0.984008 0.637311 0.120468 F\n0.481974 0.857444 0.327522 F\n",
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"elements": [
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],
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"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
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"spacegroup": 6
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{
"id": "mp-1073263",
"created_at": "2022-09-04T14:40:21.720400Z",
"structure_string": "Mg4 Si8\n1.0\n3.731697 0.000000 0.000000\n0.000000 6.784847 0.000000\n0.000000 0.131885 8.879632\nMg Si\n4 8\ndirect\n0.500000 0.974170 0.015182 Mg\n0.000000 0.435727 0.461825 Mg\n0.000000 0.519387 0.001245 Mg\n0.500000 0.085988 0.486560 Mg\n0.500000 0.679869 0.786045 Si\n0.000000 0.122158 0.237815 Si\n0.000000 0.819454 0.391630 Si\n0.500000 0.346160 0.703903 Si\n0.000000 0.152934 0.795412 Si\n0.500000 0.688725 0.253723 Si\n0.500000 0.339497 0.202272 Si\n0.000000 0.835931 0.664386 Si\n",
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"volume": 224.82334218529203,
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"formula_full": "Mg4 Si8",
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"updated_at": "2021-11-28T01:34:55.043000Z",
"spacegroup": 6
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{
"id": "mp-1227301",
"created_at": "2022-09-04T14:40:21.621183Z",
"structure_string": "Ce1 Y1 Ge4 Pt4\n1.0\n4.337869 0.000000 0.000000\n0.000000 4.344128 0.000000\n0.000000 0.074438 10.147632\nCe Y Ge Pt\n1 1 4 4\ndirect\n0.500000 0.753458 0.253137 Ce\n0.000000 0.252504 0.753717 Y\n0.000000 0.736748 0.500039 Ge\n0.500000 0.239629 0.501631 Ge\n0.500000 0.766373 0.864745 Ge\n0.000000 0.268944 0.131497 Ge\n0.500000 0.737637 0.625631 Pt\n0.000000 0.238875 0.373138 Pt\n0.000000 0.772519 0.998459 Pt\n0.500000 0.265312 0.998005 Pt\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.28811043734239,
"density_atomic": 0.05229452768234006,
"volume": 191.22459735642693,
"volume_molar": 11.515814420547269,
"formula_full": "Ce1 Y1 Ge4 Pt4",
"formula_reduced": "CeY(GePt)4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 6
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{
"id": "mp-1234556",
"created_at": "2022-09-04T14:40:21.764579Z",
"structure_string": "Y14 Mg1 Re2 O28\n1.0\n7.615659 0.000010 0.000103\n7.615680 13.141409 -0.070045\n7.615757 8.727863 6.194161\nY Mg Re O\n14 1 2 28\ndirect\n0.009513 0.994988 0.995473 Y\n0.959289 0.495304 0.045589 Y\n0.499900 0.989302 0.010744 Y\n0.514986 0.244986 0.982731 Y\n0.501982 0.499892 0.998142 Y\n0.493274 0.232797 0.502565 Y\n0.029499 0.244879 0.982842 Y\n0.503208 0.748946 0.014528 Y\n0.012081 0.004562 0.483192 Y\n0.519142 0.772960 0.489365 Y\n0.969797 0.748893 0.014690 Y\n0.036068 0.232721 0.502663 Y\n0.007581 0.497693 0.495205 Y\n0.956041 0.772959 0.489354 Y\n0.218089 0.524187 0.757563 Mg\n0.505061 0.491592 0.503303 Re\n0.498715 0.000732 0.500539 Re\n0.151019 0.249122 0.099814 O\n0.127521 0.507289 0.134732 O\n0.138091 0.252778 0.609140 O\n0.418124 0.230104 0.351792 O\n0.138251 0.735121 0.126697 O\n0.588643 0.507335 0.134575 O\n0.131811 0.988730 0.137994 O\n0.411174 0.010669 0.853998 O\n0.201791 0.551367 0.579334 O\n0.398267 0.446863 0.453352 O\n0.591969 0.719977 0.187987 O\n0.867084 0.225859 0.407123 O\n0.155872 0.779845 0.564187 O\n0.422142 0.263408 0.814366 O\n0.801113 0.446842 0.453448 O\n0.536238 0.551286 0.579610 O\n0.614508 0.988792 0.137997 O\n0.859445 0.010633 0.854095 O\n0.381309 0.497480 0.873702 O\n0.200567 0.949491 0.664491 O\n0.426828 0.051937 0.331854 O\n0.867306 0.281844 0.850825 O\n0.869400 0.725917 0.404578 O\n0.582906 0.772022 0.645026 O\n0.805619 0.051893 0.331814 O\n0.571977 0.949587 0.664232 O\n0.876246 0.497412 0.873585 O\n0.871623 0.767335 0.861163 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 5.555059193656954,
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"volume": 624.5665081561209,
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"formula_full": "Y14 Mg1 Re2 O28",
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{
"id": "mp-1215289",
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],
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{
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"formula_full": "Zr12 Fe8 Sb12",
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},
{
"id": "mp-1173129",
"created_at": "2022-09-04T14:40:22.540748Z",
"structure_string": "Ta3 Zn1 Fe3 O12 F2\n1.0\n3.165864 0.000000 0.000000\n0.000000 4.768377 0.077138\n0.000000 0.296728 19.135755\nTa Zn Fe O F\n3 1 3 12 2\ndirect\n0.500000 0.458856 0.128277 Ta\n0.500000 0.652940 0.395384 Ta\n0.500000 0.477867 0.883407 Ta\n0.000000 0.959623 0.249195 Zn\n0.000000 0.964710 0.009136 Fe\n0.500000 0.581753 0.646873 Fe\n0.000000 0.065362 0.744261 Fe\n0.500000 0.232138 0.702037 O\n0.500000 0.184137 0.199467 O\n0.500000 0.765769 0.043763 O\n0.500000 0.283318 0.387520 O\n0.500000 0.785550 0.299789 O\n0.500000 0.186133 0.948154 O\n0.000000 0.272669 0.074428 O\n0.000000 0.659710 0.163783 O\n0.000000 0.326702 0.826524 O\n0.000000 0.761278 0.441851 O\n0.000000 0.749842 0.680859 O\n0.000000 0.683835 0.920548 O\n0.500000 0.831916 0.803485 F\n0.500000 0.529895 0.554759 F\n",
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"elements": [
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],
"chemical_system": "F-Fe-O-Ta-Zn",
"density": 5.782976381398361,
"density_atomic": 0.07271429695409351,
"volume": 288.80152706774936,
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"formula_full": "Ta3 Zn1 Fe3 O12 F2",
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"updated_at": "2021-11-28T01:34:51.402000Z",
"spacegroup": 6
},
{
"id": "mp-532591",
"created_at": "2022-09-04T14:40:23.036035Z",
"structure_string": "Ca9 Pr11 Mn20 O60\n1.0\n5.443907 -0.001068 0.000000\n-0.001059 5.476526 0.000000\n0.000000 0.000000 38.427748\nCa Pr Mn O\n9 11 20 60\ndirect\n0.491150 0.460130 0.349407 Ca\n0.491150 0.460130 0.150593 Ca\n0.510414 0.537923 0.650527 Ca\n0.510414 0.537923 0.849473 Ca\n0.991234 0.039816 0.250000 Ca\n0.990165 0.037930 0.050953 Ca\n0.989668 0.037840 0.650361 Ca\n0.990165 0.037930 0.449047 Ca\n0.989668 0.037840 0.849639 Ca\n0.008344 0.963985 0.150448 Pr\n0.008344 0.963985 0.349552 Pr\n0.007253 0.965394 0.550504 Pr\n0.006618 0.964365 0.750000 Pr\n0.007253 0.965394 0.949496 Pr\n0.493450 0.464916 0.551019 Pr\n0.493935 0.464402 0.750000 Pr\n0.493450 0.464916 0.948981 Pr\n0.508284 0.535302 0.051268 Pr\n0.508153 0.535895 0.250000 Pr\n0.508284 0.535302 0.448732 Pr\n0.500296 0.001193 0.100507 Mn\n0.500038 0.000486 0.000905 Mn\n0.500475 0.001434 0.299729 Mn\n0.500502 0.999151 0.601904 Mn\n0.500502 0.999151 0.898096 Mn\n0.500475 0.001434 0.200271 Mn\n0.500296 0.001193 0.399493 Mn\n0.500038 0.000486 0.499095 Mn\n0.500549 0.998960 0.698638 Mn\n0.500549 0.998960 0.801362 Mn\n0.000826 0.497965 0.100650 Mn\n0.999937 0.499188 0.000821 Mn\n0.000242 0.498684 0.200129 Mn\n0.000242 0.498684 0.299871 Mn\n0.000826 0.497965 0.399350 Mn\n0.999937 0.499188 0.499179 Mn\n0.999038 0.499712 0.601903 Mn\n0.999900 0.498925 0.698636 Mn\n0.999900 0.498925 0.801364 Mn\n0.999038 0.499712 0.898097 Mn\n0.071254 0.482062 0.050338 O\n0.071421 0.484153 0.250000 O\n0.071254 0.482062 0.449662 O\n0.079631 0.478197 0.650214 O\n0.079631 0.478197 0.849786 O\n0.219481 0.218925 0.192543 O\n0.221817 0.221263 0.591789 O\n0.219395 0.217987 0.392091 O\n0.222711 0.221305 0.791662 O\n0.224178 0.223158 0.991593 O\n0.219395 0.217987 0.107909 O\n0.219481 0.218925 0.307457 O\n0.224178 0.223158 0.508407 O\n0.222711 0.221305 0.708338 O\n0.221817 0.221263 0.908211 O\n0.283062 0.716955 0.192008 O\n0.284124 0.715644 0.108362 O\n0.283062 0.716955 0.307992 O\n0.284124 0.715644 0.391638 O\n0.276783 0.722265 0.591819 O\n0.280035 0.719446 0.507776 O\n0.277849 0.721178 0.708331 O\n0.277849 0.721178 0.791669 O\n0.276783 0.722265 0.908181 O\n0.280035 0.719446 0.992224 O\n0.422775 0.987076 0.050334 O\n0.423555 0.986429 0.250000 O\n0.420399 0.978243 0.650219 O\n0.422775 0.987076 0.449666 O\n0.420399 0.978243 0.849781 O\n0.571609 0.015672 0.150325 O\n0.571609 0.015672 0.349675 O\n0.569012 0.007660 0.550105 O\n0.568079 0.007941 0.750000 O\n0.569012 0.007660 0.949895 O\n0.720243 0.280048 0.092635 O\n0.716215 0.283984 0.007114 O\n0.719224 0.281473 0.292293 O\n0.719224 0.281473 0.207707 O\n0.716215 0.283984 0.492886 O\n0.713517 0.286319 0.607364 O\n0.720243 0.280048 0.407365 O\n0.715026 0.284784 0.692780 O\n0.713517 0.286319 0.892636 O\n0.715026 0.284784 0.807220 O\n0.783198 0.782475 0.092099 O\n0.780340 0.781373 0.491715 O\n0.785419 0.784799 0.692768 O\n0.783293 0.783392 0.291740 O\n0.783293 0.783392 0.208260 O\n0.785487 0.785982 0.892604 O\n0.780340 0.781373 0.008285 O\n0.785487 0.785982 0.607396 O\n0.783198 0.782475 0.407901 O\n0.785419 0.784799 0.807232 O\n0.923660 0.513561 0.150320 O\n0.932041 0.510130 0.550119 O\n0.932389 0.508046 0.750000 O\n0.923660 0.513561 0.349680 O\n0.932041 0.510130 0.949881 O\n",
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}
]
}