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{
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"structure_string": "Na28 U4 H16 S16 Cl4 O80\n1.0\n0.000276 -5.445248 -0.000155\n10.384094 -2.723227 -2.740815\n10.446955 -2.722230 32.409533\nNa U H S Cl O\n28 4 16 16 4 80\ndirect\n0.000000 -0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.868917 0.750004 0.250000 Na\n0.131083 0.249996 0.750000 Na\n0.628291 0.327930 0.160995 Na\n0.117229 0.172069 0.339011 Na\n0.371709 0.672070 0.839005 Na\n0.882771 0.827931 0.660989 Na\n0.096042 0.381661 0.255519 Na\n0.733206 0.118349 0.244487 Na\n0.903958 0.618339 0.744481 Na\n0.266794 0.881651 0.755513 Na\n0.609392 0.753267 0.004340 Na\n0.366918 0.746754 0.495654 Na\n0.390608 0.246733 0.995660 Na\n0.633082 0.253246 0.504346 Na\n0.048989 0.306914 0.080857 Na\n0.436870 0.193060 0.419125 Na\n0.951011 0.693086 0.919143 Na\n0.563130 0.806940 0.580875 Na\n0.988082 0.789513 0.078303 Na\n0.855875 0.710507 0.421679 Na\n0.011918 0.210487 0.921697 Na\n0.144125 0.289493 0.578321 Na\n0.034614 0.537975 0.157803 Na\n0.730382 0.962035 0.342203 Na\n0.965386 0.462025 0.842197 Na\n0.269618 0.037965 0.657797 Na\n0.369545 0.872005 0.166741 U\n0.408533 0.627997 0.333249 U\n0.630455 0.127995 0.833259 U\n0.591467 0.372003 0.666751 U\n0.874152 0.110719 0.120209 H\n0.105062 0.389282 0.379792 H\n0.125848 0.889281 0.879791 H\n0.894938 0.610718 0.620208 H\n0.191394 0.511525 0.030613 H\n0.733498 0.988502 0.469386 H\n0.808606 0.488475 0.969387 H\n0.266502 0.011498 0.530614 H\n0.445486 0.431886 0.045270 H\n0.922657 0.068106 0.454733 H\n0.554514 0.568114 0.954730 H\n0.077343 0.931894 0.545267 H\n0.646911 0.168349 0.093650 H\n0.908918 0.331647 0.406353 H\n0.353089 0.831651 0.906350 H\n0.091082 0.668353 0.593647 H\n0.429662 0.573438 0.225250 S\n0.228344 0.926572 0.274719 S\n0.570338 0.426562 0.774750 S\n0.771656 0.073428 0.725281 S\n0.196980 0.208247 0.180043 S\n0.585320 0.291736 0.319938 S\n0.803020 0.791753 0.819957 S\n0.414680 0.708264 0.680062 S\n0.576318 0.609230 0.105634 S\n0.291162 0.890805 0.394356 S\n0.423682 0.390770 0.894366 S\n0.708838 0.109195 0.605644 S\n0.452293 0.990759 0.065370 S\n0.508448 0.509226 0.434633 S\n0.547707 0.009241 0.934630 S\n0.491552 0.490774 0.565367 S\n0.135614 0.717227 0.996099 Cl\n0.848988 0.782792 0.503902 Cl\n0.864386 0.282773 0.003901 Cl\n0.151012 0.217208 0.496098 Cl\n0.703452 0.568966 0.223154 O\n0.495566 0.931022 0.276847 O\n0.296548 0.431034 0.776846 O\n0.504434 0.068978 0.723153 O\n0.281861 0.695822 0.207108 O\n0.184753 0.804163 0.292897 O\n0.718139 0.304178 0.792892 O\n0.815247 0.195837 0.707103 O\n0.371693 0.472071 0.204226 O\n0.047960 0.027952 0.295775 O\n0.628307 0.527929 0.795774 O\n0.952040 0.972048 0.704225 O\n0.319678 0.564057 0.266870 O\n0.150642 0.935935 0.233144 O\n0.680322 0.435943 0.733130 O\n0.849358 0.064065 0.766856 O\n0.432496 0.187635 0.200658 O\n0.820735 0.312351 0.299348 O\n0.567504 0.812365 0.799342 O\n0.179265 0.687649 0.700652 O\n0.195042 0.303590 0.146962 O\n0.645623 0.196389 0.353042 O\n0.804958 0.696410 0.853038 O\n0.354377 0.803611 0.646958 O\n0.969838 0.250894 0.207500 O\n0.428263 0.249113 0.292505 O\n0.030162 0.749106 0.792500 O\n0.571737 0.750887 0.707495 O\n0.178113 0.088228 0.163358 O\n0.429624 0.411786 0.336652 O\n0.821887 0.911772 0.836642 O\n0.570376 0.588214 0.663348 O\n0.730472 0.481911 0.116304 O\n0.328670 0.018069 0.383697 O\n0.269528 0.518089 0.883696 O\n0.671330 0.981931 0.616303 O\n0.667308 0.655591 0.067139 O\n0.390075 0.844387 0.432863 O\n0.332692 0.344409 0.932861 O\n0.609925 0.155613 0.567137 O\n0.302691 0.612434 0.107501 O\n0.022641 0.887576 0.392496 O\n0.697309 0.387566 0.892499 O\n0.977359 0.112424 0.607504 O\n0.626923 0.692721 0.136795 O\n0.456500 0.807273 0.363204 O\n0.373077 0.307279 0.863205 O\n0.543500 0.192727 0.636796 O\n0.224566 0.949479 0.057331 O\n0.231337 0.550529 0.442665 O\n0.775434 0.050521 0.942669 O\n0.768663 0.449471 0.557335 O\n0.670818 0.933769 0.038302 O\n0.642884 0.566203 0.461701 O\n0.329182 0.066231 0.961698 O\n0.357116 0.433797 0.538299 O\n0.405923 0.129039 0.062615 O\n0.597587 0.370979 0.437382 O\n0.594077 0.870961 0.937385 O\n0.402413 0.629021 0.562618 O\n0.530849 0.945877 0.106901 O\n0.583647 0.554119 0.393099 O\n0.469151 0.054123 0.893099 O\n0.416353 0.445881 0.606901 O\n0.096985 0.863027 0.141254 O\n0.101194 0.636997 0.358742 O\n0.903015 0.136973 0.858746 O\n0.898806 0.363003 0.641258 O\n0.648086 0.873470 0.192555 O\n0.714087 0.626509 0.307458 O\n0.351914 0.126530 0.807445 O\n0.285913 0.373491 0.692542 O\n0.772493 0.189635 0.109539 O\n0.071693 0.310379 0.390458 O\n0.227507 0.810365 0.890461 O\n0.928307 0.689621 0.609542 O\n0.276191 0.426155 0.039567 O\n0.741923 0.073855 0.460426 O\n0.723809 0.573845 0.960433 O\n0.258077 0.926145 0.539574 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
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],
"chemical_system": "Cl-H-Na-O-S-U",
"density": 2.961869025017091,
"density_atomic": 0.07442976350595307,
"volume": 1988.4518373911346,
"volume_molar": 8.091038418412191,
"formula_full": "Na28 U4 H16 S16 Cl4 O80",
"formula_reduced": "Na7UH4S4ClO20",
"formula_anonymous": "ABC4D4E7F20",
"energy": -926.48782576,
"energy_per_atom": -6.260052876756757,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -869.07182576,
"band_gap": 1.8628,
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"total_magnetization": 0.0091983,
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"updated_at": "2021-11-28T01:35:04.980000Z",
"spacegroup": 15
},
{
"id": "mp-1201346",
"created_at": "2022-09-04T14:43:18.738038Z",
"structure_string": "Na2 U2 Fe1 H8 C12 O28\n1.0\n6.546808 0.000000 0.000000\n3.012314 7.384623 0.000000\n1.245220 2.984384 12.623948\nNa U Fe H C O\n2 2 1 8 12 28\ndirect\n0.749631 0.836996 0.792589 Na\n0.250369 0.163004 0.207411 Na\n0.763640 0.337986 0.803915 U\n0.236360 0.662014 0.196085 U\n0.500000 0.000000 0.500000 Fe\n0.919273 0.850331 0.573967 H\n0.080727 0.149669 0.426033 H\n0.817145 0.055974 0.595706 H\n0.182855 0.944026 0.404294 H\n0.741598 0.980139 0.310505 H\n0.258402 0.019861 0.689495 H\n0.654460 0.192677 0.319475 H\n0.345540 0.807323 0.680525 H\n0.310503 0.251464 0.774688 C\n0.689497 0.748536 0.225312 C\n0.216353 0.455107 0.781280 C\n0.783647 0.544893 0.218720 C\n0.805142 0.382980 0.545836 C\n0.194858 0.617020 0.454164 C\n0.700798 0.584350 0.561502 C\n0.299202 0.415650 0.438498 C\n0.524418 0.589263 0.978613 C\n0.475582 0.410737 0.021387 C\n0.973658 0.933029 0.974854 C\n0.026342 0.066971 0.025146 C\n0.170999 0.178889 0.767393 O\n0.829001 0.821111 0.232607 O\n0.008948 0.527293 0.790697 O\n0.991052 0.472707 0.209303 O\n0.353917 0.533594 0.776268 O\n0.646083 0.466406 0.223732 O\n0.518056 0.170982 0.775859 O\n0.481944 0.829018 0.224141 O\n0.823140 0.258406 0.633918 O\n0.176860 0.741594 0.366082 O\n0.684502 0.595621 0.658782 O\n0.315498 0.404379 0.341218 O\n0.639994 0.718511 0.483132 O\n0.360006 0.281489 0.516868 O\n0.861755 0.352253 0.456845 O\n0.138245 0.647747 0.543155 O\n0.632372 0.597964 0.892154 O\n0.367628 0.402036 0.107846 O\n0.456007 0.712386 0.031540 O\n0.543993 0.287614 0.968460 O\n0.888116 0.001380 0.882587 O\n0.111884 0.998620 0.117413 O\n0.017277 0.768475 0.027642 O\n0.982723 0.231525 0.972358 O\n0.784763 0.942984 0.598320 O\n0.215237 0.057016 0.401680 O\n0.682949 0.064952 0.359711 O\n0.317051 0.935048 0.640289 O\n",
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],
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"formula_full": "Na2 U2 Fe1 H8 C12 O28",
"formula_reduced": "Na2U2FeH8(C3O7)4",
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"updated_at": "2021-11-28T01:36:10.046000Z",
"spacegroup": 2
}
]
}