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{
"id": "mp-554187",
"created_at": "2022-09-04T14:40:54.202281Z",
"structure_string": "Sn2 H42 C14 S8 N2 O12 F4\n1.0\n7.823239 0.000000 0.000000\n-3.315463 9.705434 0.000000\n-3.054547 -2.838198 13.344106\nSn H C S N O F\n2 42 14 8 2 12 4\ndirect\n0.623123 0.253909 0.783198 Sn\n0.376877 0.746091 0.216802 Sn\n0.761357 0.648236 0.010125 H\n0.836105 0.375894 0.506957 H\n0.257074 0.228317 0.726891 H\n0.355113 0.250955 0.622404 H\n0.558000 0.453594 0.115644 H\n0.238643 0.351764 0.989875 H\n0.836803 0.810817 0.966707 H\n0.993054 0.554006 0.371744 H\n0.708868 0.353901 0.147986 H\n0.282613 0.978704 0.215668 H\n0.163197 0.189183 0.033293 H\n0.998668 0.397068 0.814707 H\n0.328967 0.876106 0.571334 H\n0.742926 0.771683 0.273109 H\n0.516056 0.696742 0.826959 H\n0.522555 0.026934 0.214563 H\n0.939918 0.648222 0.471591 H\n0.881239 0.081645 0.451280 H\n0.442000 0.546406 0.884356 H\n0.118761 0.918355 0.548720 H\n0.291132 0.646099 0.852014 H\n0.644887 0.749045 0.377596 H\n0.681980 0.977928 0.488417 H\n0.339135 0.935902 0.101490 H\n0.483944 0.303258 0.173041 H\n0.001332 0.602932 0.185293 H\n0.717387 0.021296 0.784332 H\n0.150810 0.183188 0.903054 H\n0.597185 0.600212 0.281779 H\n0.006946 0.445994 0.628256 H\n0.926155 0.450040 0.921016 H\n0.318020 0.022072 0.511583 H\n0.660865 0.064098 0.898510 H\n0.878548 0.519000 0.810681 H\n0.060082 0.351778 0.528409 H\n0.849190 0.816812 0.096946 H\n0.477445 0.973066 0.785437 H\n0.163895 0.624106 0.493043 H\n0.402815 0.399788 0.718221 H\n0.073845 0.549960 0.078984 H\n0.121452 0.481000 0.189319 H\n0.671033 0.123894 0.428666 H\n0.378758 0.286944 0.702843 C\n0.435956 0.650570 0.877772 C\n0.760541 0.083031 0.478827 C\n0.110763 0.573926 0.161032 C\n0.229286 0.241610 0.979653 C\n0.889237 0.426074 0.838968 C\n0.618306 0.053643 0.816936 C\n0.621242 0.713056 0.297157 C\n0.770714 0.758390 0.020347 C\n0.051761 0.639495 0.438406 C\n0.564044 0.349430 0.122228 C\n0.948239 0.360505 0.561594 C\n0.239459 0.916969 0.521173 C\n0.381694 0.946357 0.183064 C\n0.462001 0.236588 0.000349 S\n0.537999 0.763412 0.999651 S\n0.320004 0.288436 0.363027 S\n0.972256 0.182759 0.221960 S\n0.679996 0.711564 0.636973 S\n0.849777 0.197923 0.599998 S\n0.027744 0.817241 0.778040 S\n0.150223 0.802077 0.400002 S\n0.805130 0.761866 0.750766 N\n0.194870 0.238134 0.249234 N\n0.328155 0.796170 0.372044 O\n0.100459 0.846018 0.885207 O\n0.241964 0.211563 0.432610 O\n0.899541 0.153982 0.114793 O\n0.511929 0.315040 0.363599 O\n0.671845 0.203830 0.627956 O\n0.488071 0.684960 0.636401 O\n0.891966 0.254133 0.284323 O\n0.447299 0.673435 0.068799 O\n0.108034 0.745867 0.715677 O\n0.758036 0.788437 0.567390 O\n0.552701 0.326565 0.931201 O\n0.687038 0.555832 0.605128 F\n0.918197 0.024862 0.248428 F\n0.081803 0.975138 0.751572 F\n0.312962 0.444168 0.394872 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S-Sn",
"density": 1.6396145498416457,
"density_atomic": 0.08290643564750629,
"volume": 1013.1903433545646,
"volume_molar": 7.263779600421331,
"formula_full": "Sn2 H42 C14 S8 N2 O12 F4",
"formula_reduced": "SnH21C7S4N(O3F)2",
"formula_anonymous": "ABC2D4E6F7G21",
"energy": -444.36944701,
"energy_per_atom": -5.2901124644047615,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -433.5554470100001,
"band_gap": 4.6861,
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"total_magnetization": 0.0001577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.855000Z",
"spacegroup": 2
},
{
"id": "mp-1211060",
"created_at": "2022-09-04T14:40:58.396818Z",
"structure_string": "Na5 Ca7 Zr2 Ti2 Si8 O30 F6\n1.0\n-7.301107 0.000000 0.000000\n1.901283 10.037233 0.000000\n-0.003866 -4.370917 -10.664633\nNa Ca Zr Ti Si O F\n5 7 2 2 8 30 6\ndirect\n0.089404 0.360290 0.291525 Na\n0.910596 0.639710 0.708475 Na\n0.248582 0.999326 0.745462 Na\n0.751418 0.000674 0.254538 Na\n0.000000 0.000000 0.500000 Na\n0.087049 0.366972 0.787471 Ca\n0.912951 0.633028 0.212529 Ca\n0.265763 0.012631 0.257751 Ca\n0.734237 0.987369 0.742249 Ca\n0.407651 0.626570 0.209542 Ca\n0.592349 0.373430 0.790458 Ca\n0.000000 0.000000 0.000000 Ca\n0.587478 0.348193 0.277981 Zr\n0.412522 0.651807 0.722019 Zr\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.291290 0.290803 0.508725 Si\n0.708710 0.709197 0.491275 Si\n0.293733 0.278338 0.008791 Si\n0.706267 0.721662 0.991209 Si\n0.849154 0.284790 0.012621 Si\n0.150846 0.715210 0.987379 Si\n0.157494 0.712063 0.488673 Si\n0.842506 0.287937 0.511327 Si\n0.061179 0.263231 0.491902 O\n0.938821 0.736769 0.508098 O\n0.358777 0.406687 0.651914 O\n0.641223 0.593313 0.348086 O\n0.661758 0.655223 0.096833 O\n0.338242 0.344777 0.903167 O\n0.803720 0.378449 0.155655 O\n0.196280 0.621551 0.844345 O\n0.329464 0.128728 0.479194 O\n0.670536 0.871272 0.520806 O\n0.270223 0.883430 0.039233 O\n0.729777 0.116570 0.960767 O\n0.164472 0.642319 0.088220 O\n0.835528 0.357681 0.911780 O\n0.209705 0.649256 0.594116 O\n0.790295 0.350744 0.405884 O\n0.373209 0.339310 0.395551 O\n0.626791 0.660690 0.604449 O\n0.391917 0.376081 0.150348 O\n0.608083 0.623919 0.849652 O\n0.719783 0.122684 0.472442 O\n0.280217 0.877316 0.527558 O\n0.526762 0.129569 0.179378 O\n0.473238 0.870431 0.820622 O\n0.165974 0.612255 0.342550 O\n0.834026 0.387745 0.657450 O\n0.322915 0.110681 0.963741 O\n0.677085 0.889319 0.036259 O\n0.063710 0.255450 0.026811 O\n0.936290 0.744550 0.973189 O\n0.009033 0.120203 0.708280 F\n0.990967 0.879797 0.291720 F\n0.536732 0.116140 0.691655 F\n0.463268 0.883860 0.308345 F\n0.038271 0.108272 0.206945 F\n0.961729 0.891728 0.793055 F\n",
"nsites": 60,
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"elements": [
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"Ca",
"Zr",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti-Zr",
"density": 3.17078126666669,
"density_atomic": 0.07677195792841687,
"volume": 781.5353628983222,
"volume_molar": 7.844193273818964,
"formula_full": "Na5 Ca7 Zr2 Ti2 Si8 O30 F6",
"formula_reduced": "Na5Ca7Zr2Ti2Si8(O5F)6",
"formula_anonymous": "A2B2C5D6E7F8G30",
"energy": -461.28539255,
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"updated_at": "2021-11-28T01:35:22.673000Z",
"spacegroup": 2
},
{
"id": "mp-1223590",
"created_at": "2022-09-04T14:41:02.748060Z",
"structure_string": "K1 Mg1 Mn2 Al1 Ge3 O10 F2\n1.0\n2.740366 4.811248 -0.502866\n2.738288 -4.808884 -0.491316\n0.014449 0.012710 -10.701754\nK Mg Mn Al Ge O F\n1 1 2 1 3 10 2\ndirect\n0.493631 0.489632 0.024963 K\n0.331234 0.672439 0.494090 Mg\n0.997470 0.995232 0.489783 Mn\n0.678373 0.340670 0.489804 Mn\n0.095606 0.757422 0.223919 Al\n0.757215 0.089303 0.219228 Ge\n0.913996 0.243865 0.773417 Ge\n0.245798 0.907419 0.773069 Ge\n0.019182 0.016418 0.166253 O\n0.992666 0.989135 0.839491 O\n0.872118 0.443829 0.166857 O\n0.447786 0.875314 0.159461 O\n0.115750 0.551719 0.842662 O\n0.556338 0.117171 0.838524 O\n0.048694 0.703632 0.393456 O\n0.688752 0.024133 0.391142 O\n0.975028 0.306166 0.607208 O\n0.298969 0.957498 0.606700 O\n0.365529 0.386999 0.400800 F\n0.605862 0.632006 0.599176 F\n",
"nsites": 20,
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"elements": [
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"Al",
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"F"
],
"chemical_system": "Al-F-Ge-K-Mg-Mn-O",
"density": 3.6289255109261878,
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"volume": 281.95046567408417,
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"formula_full": "K1 Mg1 Mn2 Al1 Ge3 O10 F2",
"formula_reduced": "KMgMn2AlGe3(O5F)2",
"formula_anonymous": "ABCD2E2F3G10",
"energy": -143.51831953,
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},
{
"id": "mp-1205229",
"created_at": "2022-09-04T14:41:06.131473Z",
"structure_string": "Ni1 H24 C4 S4 N8 Cl2 O8\n1.0\n8.311709 -0.090363 1.997346\n3.391461 7.855871 2.457630\n-0.069004 -0.097355 9.063899\nNi H C S N Cl O\n1 24 4 4 8 2 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.603825 0.605737 0.387357 H\n0.396175 0.394263 0.612643 H\n0.734497 0.382369 0.408758 H\n0.265503 0.617631 0.591242 H\n0.827613 0.535118 0.300300 H\n0.172387 0.464882 0.699700 H\n0.827971 0.374206 0.974564 H\n0.172029 0.625794 0.025436 H\n0.671269 0.194950 0.129274 H\n0.328731 0.805050 0.870726 H\n0.818280 0.131071 0.247253 H\n0.181720 0.868929 0.752747 H\n0.647190 0.762814 0.590630 H\n0.352810 0.237186 0.409370 H\n0.772070 0.685856 0.748473 H\n0.227930 0.314144 0.251527 H\n0.868111 0.751300 0.554453 H\n0.131889 0.248700 0.445547 H\n0.850170 0.087585 0.709929 H\n0.149830 0.912415 0.290071 H\n0.678051 0.021762 0.960013 H\n0.321949 0.978238 0.039987 H\n0.825828 0.828050 0.962845 H\n0.174172 0.171950 0.037155 H\n0.710701 0.506167 0.332838 C\n0.289299 0.493833 0.667162 C\n0.749278 0.772672 0.637306 C\n0.250722 0.227328 0.362694 C\n0.640774 0.506786 0.163039 S\n0.359226 0.493214 0.836961 S\n0.668112 0.981523 0.669704 S\n0.331888 0.018477 0.330296 S\n0.807880 0.343276 0.093535 N\n0.192120 0.656724 0.906465 N\n0.795323 0.182162 0.135031 N\n0.204677 0.817838 0.864969 N\n0.826324 0.978689 0.754423 N\n0.173676 0.021311 0.245577 N\n0.804456 0.952625 0.918708 N\n0.195544 0.047375 0.081292 N\n0.009896 0.775944 0.221455 Cl\n0.990104 0.224056 0.778544 Cl\n0.484146 0.471953 0.207187 O\n0.515854 0.528047 0.792813 O\n0.642187 0.655657 0.049399 O\n0.357813 0.344343 0.950601 O\n0.508441 0.011076 0.776112 O\n0.491559 0.988924 0.223888 O\n0.669892 0.097446 0.522806 O\n0.330108 0.902554 0.477194 O\n",
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],
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"formula_full": "Ni1 H24 C4 S4 N8 Cl2 O8",
"formula_reduced": "NiH24C4S4N8(ClO4)2",
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"energy": -280.07063448,
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"spacegroup": 2
},
{
"id": "mp-1223701",
"created_at": "2022-09-04T14:41:51.457790Z",
"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
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"elements": [
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],
"chemical_system": "Ga-H-K-Mn-O-P-Rb",
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"volume_molar": 7.316651718518784,
"formula_full": "K1 Rb1 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KRbMn2Ga4P6(H2O7)4",
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"energy": -344.95148328,
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"updated_at": "2021-11-28T01:35:27.145000Z",
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},
{
"id": "mp-1235195",
"created_at": "2022-09-04T14:42:15.197401Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.899949 0.000000 0.000000\n0.000000 3.915099 -0.038789\n0.000000 -0.132655 14.635476\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.503242 0.871708 Ba\n0.500000 0.512707 0.215106 Sr\n0.500000 0.528231 0.635009 Li\n0.500000 0.515727 0.456158 Nd\n0.000000 0.057403 0.041510 Tl\n0.000000 0.023244 0.587402 Cu\n0.000000 0.009377 0.344576 Cu\n0.500000 0.023181 0.581124 O\n0.000000 0.522657 0.579960 O\n0.500000 0.009998 0.360118 O\n0.000000 0.509957 0.358873 O\n0.000000 0.988980 0.883955 O\n0.000000 0.976030 0.189080 O\n0.500000 0.416933 0.041254 O\n",
"nsites": 14,
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"elements": [
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"Nd",
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],
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"volume_molar": 9.611527055663894,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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{
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{
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{
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"structure_string": "Sb8 H24 C4 S4 Cl24 O24\n1.0\n9.632730 0.000000 0.000000\n-4.493143 12.300053 0.000000\n-3.693944 -1.350553 14.982549\nSb H C S Cl O\n8 24 4 4 24 24\ndirect\n0.376455 0.757843 0.664954 Sb\n0.623545 0.242157 0.335046 Sb\n0.678744 0.908110 0.798962 Sb\n0.321256 0.091890 0.201038 Sb\n0.666607 0.406865 0.749860 Sb\n0.333393 0.593135 0.250140 Sb\n0.370723 0.257764 0.800141 Sb\n0.629277 0.742236 0.199859 Sb\n0.488056 0.515769 0.844809 H\n0.511944 0.484231 0.155191 H\n0.507302 0.652526 0.833783 H\n0.492698 0.347474 0.166217 H\n0.410131 0.582548 0.905715 H\n0.589869 0.417452 0.094285 H\n0.415311 0.078258 0.568085 H\n0.584689 0.921742 0.431915 H\n0.504322 0.147185 0.669296 H\n0.495678 0.852815 0.330704 H\n0.494461 0.011399 0.653470 H\n0.505539 0.988601 0.346530 H\n0.923159 0.812704 0.578583 H\n0.076841 0.187296 0.421417 H\n0.812165 0.696053 0.626453 H\n0.187835 0.303947 0.373547 H\n0.753252 0.712230 0.508041 H\n0.246748 0.287770 0.491959 H\n0.766944 0.212563 0.060737 H\n0.233056 0.787437 0.939263 H\n0.802905 0.193438 0.952901 H\n0.197095 0.806562 0.047099 H\n0.930226 0.309153 0.030937 H\n0.069774 0.690847 0.969063 H\n0.808622 0.753695 0.575410 C\n0.191378 0.246305 0.424590 C\n0.812157 0.252592 0.005950 C\n0.187843 0.747408 0.994050 C\n0.700055 0.829846 0.598090 S\n0.299945 0.170154 0.401910 S\n0.702300 0.331948 0.959808 S\n0.297700 0.668052 0.040192 S\n0.246120 0.303036 0.899704 Cl\n0.753880 0.696964 0.100296 Cl\n0.558557 0.439318 0.603941 Cl\n0.441443 0.560682 0.396059 Cl\n0.575544 0.945664 0.913389 Cl\n0.424456 0.054336 0.086611 Cl\n0.808972 0.594130 0.794683 Cl\n0.191028 0.405870 0.205317 Cl\n0.183949 0.258341 0.669968 Cl\n0.816051 0.741659 0.330032 Cl\n0.825483 0.091942 0.792439 Cl\n0.174517 0.908058 0.207561 Cl\n0.244177 0.799498 0.529123 Cl\n0.755823 0.200502 0.470877 Cl\n0.875954 0.863978 0.893696 Cl\n0.124046 0.136022 0.106304 Cl\n0.197154 0.765478 0.743551 Cl\n0.802846 0.234522 0.256449 Cl\n0.275314 0.567753 0.635362 Cl\n0.724686 0.432247 0.364638 Cl\n0.865442 0.365049 0.714507 Cl\n0.134558 0.634951 0.285493 Cl\n0.275048 0.068073 0.805287 Cl\n0.724952 0.931927 0.194713 Cl\n0.500376 0.417092 0.804856 O\n0.499624 0.582908 0.195144 O\n0.510087 0.917027 0.695031 O\n0.489913 0.082973 0.304969 O\n0.535591 0.750370 0.773823 O\n0.464409 0.249630 0.226177 O\n0.527081 0.248618 0.736424 O\n0.472919 0.751382 0.263576 O\n0.779523 0.877264 0.693119 O\n0.220477 0.122736 0.306881 O\n0.774584 0.384212 0.887048 O\n0.225416 0.615788 0.112952 O\n0.543200 0.747617 0.591847 O\n0.456800 0.252383 0.408153 O\n0.543324 0.251550 0.921554 O\n0.456676 0.748450 0.078446 O\n0.491770 0.589371 0.874462 O\n0.508230 0.410629 0.125538 O\n0.494535 0.085479 0.624862 O\n0.505465 0.914521 0.375138 O\n0.700027 0.912510 0.535506 O\n0.299973 0.087490 0.464494 O\n0.709430 0.411143 0.027724 O\n0.290570 0.588857 0.972276 O\n",
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{
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