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{
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"results": [
{
"id": "mp-1212083",
"created_at": "2022-09-04T14:40:39.977729Z",
"structure_string": "Ho1 Fe3 B4 O12\n1.0\n3.772951 -4.825930 0.000000\n3.772951 4.825930 0.000000\n-2.399830 0.000000 5.636096\nHo Fe B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Ho\n0.047283 0.952717 0.500000 Fe\n0.952717 0.500000 0.047283 Fe\n0.500000 0.047283 0.952717 Fe\n0.452037 0.547963 0.000000 B\n0.547963 0.000000 0.452037 B\n0.000000 0.452037 0.547963 B\n0.000000 0.000000 0.000000 B\n0.298821 0.525568 0.132767 O\n0.525568 0.132767 0.298821 O\n0.701179 0.867233 0.474432 O\n0.132767 0.298821 0.525568 O\n0.474432 0.701179 0.867233 O\n0.867233 0.474432 0.701179 O\n0.856511 0.143489 0.000000 O\n0.143489 0.000000 0.856511 O\n0.000000 0.856511 0.143489 O\n0.595242 0.404758 0.000000 O\n0.404758 0.000000 0.595242 O\n0.000000 0.595242 0.404758 O\n",
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"elements": [
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],
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"density": 4.593027575240793,
"density_atomic": 0.09744497195895693,
"volume": 205.24404284731946,
"volume_molar": 6.180042580890146,
"formula_full": "Ho1 Fe3 B4 O12",
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"spacegroup": 155
},
{
"id": "mp-28537",
"created_at": "2022-09-04T14:40:31.918718Z",
"structure_string": "As8 Pb4 O16\n1.0\n12.160197 0.000000 0.000000\n0.000000 6.401197 0.000000\n0.000000 2.842142 6.762618\nAs Pb O\n8 4 16\ndirect\n0.915978 0.298378 0.291794 As\n0.415978 0.201622 0.708206 As\n0.084022 0.701622 0.708206 As\n0.584022 0.798378 0.291794 As\n0.858741 0.485979 0.629574 As\n0.358741 0.014021 0.370426 As\n0.141259 0.514021 0.370426 As\n0.641259 0.985979 0.629574 As\n0.658092 0.402995 0.015909 Pb\n0.158092 0.097005 0.984091 Pb\n0.341908 0.597005 0.984091 Pb\n0.841908 0.902995 0.015909 Pb\n0.910059 0.258106 0.553185 O\n0.410059 0.241894 0.446815 O\n0.089941 0.741894 0.446815 O\n0.589941 0.758106 0.553185 O\n0.978662 0.475079 0.788977 O\n0.478662 0.024921 0.211023 O\n0.021338 0.524921 0.211023 O\n0.521338 0.975079 0.788977 O\n0.801636 0.480112 0.192966 O\n0.301636 0.019888 0.807034 O\n0.198364 0.519888 0.807034 O\n0.698364 0.980112 0.192966 O\n0.724287 0.797114 0.821739 O\n0.224287 0.702886 0.178261 O\n0.275713 0.202886 0.178261 O\n0.775713 0.297114 0.821739 O\n",
"nsites": 28,
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"elements": [
"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb",
"density": 5.312716128356377,
"density_atomic": 0.05319139391659556,
"volume": 526.4009445570119,
"volume_molar": 11.321644943997434,
"formula_full": "As8 Pb4 O16",
"formula_reduced": "As2PbO4",
"formula_anonymous": "AB2C4",
"energy": -177.47035211,
"energy_per_atom": -6.338226861071428,
"energy_above_hull": null,
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"energy_uncorrected": -166.47835211,
"band_gap": 2.8462,
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"updated_at": "2021-11-28T01:34:58.928000Z",
"spacegroup": 14
},
{
"id": "mp-554814",
"created_at": "2022-09-04T14:40:33.154649Z",
"structure_string": "Ba1 Sr1 Fe4 O8\n1.0\n2.997703 -5.192174 0.000000\n2.997703 5.192174 0.000000\n0.000000 0.000000 10.037515\nBa Sr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.688029 Fe\n0.666667 0.333333 0.311971 Fe\n0.333333 0.666667 0.812098 Fe\n0.333333 0.666667 0.187902 Fe\n0.500152 0.499848 0.249365 O\n0.500152 0.000305 0.249365 O\n0.999695 0.499848 0.750635 O\n0.500152 0.000305 0.750635 O\n0.666667 0.333333 0.500000 O\n0.999695 0.499848 0.249365 O\n0.500152 0.499848 0.750635 O\n0.333333 0.666667 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 3.0628124433271013,
"density_atomic": 0.044805774836015666,
"volume": 312.45972313253145,
"volume_molar": 13.440545960962373,
"formula_full": "Ba1 Sr1 Fe4 O8",
"formula_reduced": "BaSr(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy": -99.84769561,
"energy_per_atom": -7.131978257857143,
"energy_above_hull": null,
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"energy_uncorrected": -85.32769561,
"band_gap": 0.5324000000000001,
"is_gap_direct": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.935000Z",
"spacegroup": 187
},
{
"id": "mp-651750",
"created_at": "2022-09-04T14:40:32.011224Z",
"structure_string": "In8 Re16 C80 Br8 O80\n1.0\n13.256727 0.000000 0.000000\n0.000000 10.757266 0.000000\n0.000000 3.330426 25.552708\nIn Re C Br O\n8 16 80 8 80\ndirect\n0.293636 0.490456 0.268385 In\n0.780053 0.929913 0.390545 In\n0.719947 0.429913 0.890545 In\n0.706364 0.509544 0.731615 In\n0.793636 0.009544 0.231615 In\n0.206364 0.990456 0.768385 In\n0.219947 0.070087 0.609455 In\n0.280053 0.570087 0.109455 In\n0.166943 0.321329 0.567635 Re\n0.859236 0.811433 0.175126 Re\n0.209837 0.368545 0.057483 Re\n0.359236 0.688567 0.324874 Re\n0.790163 0.631455 0.942517 Re\n0.833057 0.678671 0.432365 Re\n0.333057 0.821329 0.067635 Re\n0.236048 0.244383 0.315609 Re\n0.290163 0.868545 0.557483 Re\n0.736048 0.255617 0.184391 Re\n0.666943 0.178671 0.932365 Re\n0.263952 0.744383 0.815609 Re\n0.140764 0.188567 0.824874 Re\n0.640764 0.311433 0.675126 Re\n0.763952 0.755617 0.684391 Re\n0.709837 0.131455 0.442517 Re\n0.342331 0.715157 0.751993 C\n0.339994 0.734514 0.519706 C\n0.800929 0.914895 0.643568 C\n0.359194 0.749963 0.001087 C\n0.818076 0.207588 0.125106 C\n0.588333 0.131247 0.396298 C\n0.294894 0.866430 0.138197 C\n0.842331 0.784843 0.748007 C\n0.029007 0.269323 0.594237 C\n0.838957 0.114391 0.482786 C\n0.780888 0.245353 0.386327 C\n0.660006 0.265486 0.480294 C\n0.719112 0.745353 0.886327 C\n0.681924 0.707588 0.625106 C\n0.724867 0.400904 0.617945 C\n0.640806 0.250037 0.998913 C\n0.650050 0.992918 0.491958 C\n0.661043 0.614391 0.982786 C\n0.375268 0.989839 0.038068 C\n0.882102 0.661135 0.660568 C\n0.857100 0.324158 0.217913 C\n0.970993 0.730677 0.405763 C\n0.205106 0.366430 0.638197 C\n0.117898 0.338865 0.339432 C\n0.024410 0.073256 0.845052 C\n0.403676 0.811911 0.369436 C\n0.875268 0.510161 0.461932 C\n0.699071 0.414895 0.143568 C\n0.529007 0.230677 0.905763 C\n0.811444 0.152892 0.954027 C\n0.903676 0.688089 0.130564 C\n0.567048 0.242730 0.740662 C\n0.140806 0.249963 0.501087 C\n0.911667 0.631247 0.896298 C\n0.161043 0.885609 0.517214 C\n0.219112 0.754647 0.613673 C\n0.859194 0.750037 0.498913 C\n0.705106 0.133570 0.861803 C\n0.280888 0.254647 0.113673 C\n0.738484 0.709654 0.202212 C\n0.642900 0.824158 0.717913 C\n0.975590 0.926744 0.154948 C\n0.181924 0.792412 0.874894 C\n0.160006 0.234514 0.019706 C\n0.596324 0.188089 0.630564 C\n0.624732 0.010161 0.961932 C\n0.411667 0.868753 0.603702 C\n0.096324 0.311911 0.869436 C\n0.657669 0.284843 0.248007 C\n0.142900 0.675842 0.782087 C\n0.432952 0.757270 0.259338 C\n0.761516 0.209654 0.702212 C\n0.188556 0.847108 0.045973 C\n0.067048 0.257270 0.759338 C\n0.124732 0.489839 0.538068 C\n0.475590 0.573256 0.345052 C\n0.794894 0.633570 0.361803 C\n0.199071 0.085105 0.356432 C\n0.261516 0.290346 0.797788 C\n0.617898 0.161135 0.160568 C\n0.470993 0.769323 0.094237 C\n0.775133 0.900904 0.117945 C\n0.150050 0.507082 0.008042 C\n0.157669 0.215157 0.251993 C\n0.839994 0.765486 0.980294 C\n0.688556 0.652892 0.454027 C\n0.932952 0.742730 0.240662 C\n0.300929 0.585105 0.856432 C\n0.238484 0.790346 0.297788 C\n0.849950 0.492918 0.991958 C\n0.318076 0.292412 0.374894 C\n0.224867 0.099096 0.882055 C\n0.275133 0.599096 0.382055 C\n0.349950 0.007082 0.508042 C\n0.088333 0.368753 0.103702 C\n0.382102 0.838865 0.839432 C\n0.524410 0.426744 0.654948 C\n0.311444 0.347108 0.545973 C\n0.357100 0.175842 0.282087 C\n0.338957 0.385609 0.017214 C\n0.347587 0.084948 0.694075 Br\n0.152413 0.584948 0.194075 Br\n0.076682 0.977556 0.684051 Br\n0.652413 0.915052 0.305925 Br\n0.923318 0.022444 0.315949 Br\n0.847587 0.415052 0.805925 Br\n0.576682 0.522444 0.815949 Br\n0.423318 0.477556 0.184051 Br\n0.049503 0.395386 0.352290 O\n0.116465 0.589027 0.979492 O\n0.866758 0.847086 0.002692 O\n0.018880 0.365205 0.130864 O\n0.366758 0.652914 0.497308 O\n0.413971 0.400104 0.993803 O\n0.981120 0.634795 0.869136 O\n0.586029 0.599896 0.006197 O\n0.043252 0.992161 0.141868 O\n0.229486 0.396024 0.678028 O\n0.872869 0.790530 0.537847 O\n0.127131 0.209470 0.462153 O\n0.637475 0.675714 0.590366 O\n0.973724 0.702579 0.279057 O\n0.322580 0.189138 0.146181 O\n0.725834 0.954063 0.084839 O\n0.481120 0.865205 0.630864 O\n0.551290 0.742778 0.109158 O\n0.927952 0.616278 0.102819 O\n0.774166 0.454063 0.584839 O\n0.321577 0.492982 0.883247 O\n0.822580 0.310862 0.353819 O\n0.424418 0.133252 0.261649 O\n0.603561 0.645696 0.465103 O\n0.427952 0.883722 0.397181 O\n0.829442 0.149670 0.719184 O\n0.575582 0.866748 0.738351 O\n0.600293 0.910072 0.980290 O\n0.178423 0.992982 0.383247 O\n0.133242 0.152914 0.997308 O\n0.770514 0.603976 0.321972 O\n0.383535 0.089027 0.479492 O\n0.677420 0.810862 0.853819 O\n0.821577 0.007018 0.616753 O\n0.329442 0.350330 0.780816 O\n0.549503 0.104614 0.147710 O\n0.678423 0.507018 0.116753 O\n0.883535 0.410973 0.020508 O\n0.386676 0.694166 0.715209 O\n0.543252 0.507839 0.358132 O\n0.518880 0.134795 0.369136 O\n0.729486 0.103976 0.821972 O\n0.448710 0.257222 0.890842 O\n0.051290 0.757222 0.390842 O\n0.075582 0.633252 0.761649 O\n0.100293 0.589928 0.519710 O\n0.086029 0.900104 0.493803 O\n0.896439 0.145696 0.965103 O\n0.886676 0.805834 0.784791 O\n0.270514 0.896024 0.178028 O\n0.473724 0.797421 0.220943 O\n0.899707 0.410072 0.480290 O\n0.399707 0.089928 0.019710 O\n0.913971 0.099896 0.506197 O\n0.633242 0.347086 0.502692 O\n0.924418 0.366748 0.238351 O\n0.950497 0.604614 0.647710 O\n0.137475 0.824286 0.909634 O\n0.956748 0.007839 0.858132 O\n0.396439 0.354304 0.534897 O\n0.372869 0.709470 0.962153 O\n0.456748 0.492161 0.641868 O\n0.103561 0.854304 0.034897 O\n0.616465 0.910973 0.520508 O\n0.170558 0.850330 0.280816 O\n0.225834 0.545937 0.415161 O\n0.274166 0.045937 0.915161 O\n0.862525 0.175714 0.090366 O\n0.572048 0.116278 0.602819 O\n0.026276 0.297421 0.720943 O\n0.948710 0.242778 0.609158 O\n0.177420 0.689138 0.646181 O\n0.526276 0.202579 0.779057 O\n0.450497 0.895386 0.852290 O\n0.670558 0.649670 0.219184 O\n0.613324 0.305834 0.284791 O\n0.113324 0.194166 0.215209 O\n0.072048 0.383722 0.897181 O\n0.362525 0.324286 0.409634 O\n0.627131 0.290530 0.037847 O\n",
"nsites": 192,
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"elements": [
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"C",
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],
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"density_atomic": 0.05268974248133792,
"volume": 3643.9730193785654,
"volume_molar": 11.429436691843714,
"formula_full": "In8 Re16 C80 Br8 O80",
"formula_reduced": "InRe2C10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1564.7735754600003,
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"total_magnetization": 9.27e-05,
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"updated_at": "2021-11-28T01:35:06.121000Z",
"spacegroup": 14
},
{
"id": "mp-1219816",
"created_at": "2022-09-04T14:40:40.046951Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n6.283835 -10.883922 0.000000\n6.283835 10.883922 0.000000\n0.000000 0.000000 6.348619\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454177 0.545823 0.249359 Rb\n0.454177 0.908354 0.249359 Rb\n0.091646 0.545823 0.249359 Rb\n0.545823 0.454177 0.750641 Rb\n0.545823 0.091646 0.750641 Rb\n0.908354 0.454177 0.750641 Rb\n0.111479 0.888521 0.274325 Rb\n0.111479 0.222959 0.274325 Rb\n0.777041 0.888521 0.274325 Rb\n0.888521 0.111479 0.725675 Rb\n0.888521 0.777041 0.725675 Rb\n0.222959 0.111479 0.725675 Rb\n0.333333 0.666667 0.750276 Sn\n0.666667 0.333333 0.249724 Sn\n0.792905 0.207095 0.246401 Sb\n0.792905 0.585811 0.246401 Sb\n0.414189 0.207095 0.246401 Sb\n0.207095 0.792905 0.753599 Sb\n0.207095 0.414189 0.753599 Sb\n0.585811 0.792905 0.753599 Sb\n0.000000 0.000000 0.500000 O\n",
"nsites": 21,
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"elements": [
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"O"
],
"chemical_system": "O-Rb-Sb-Sn",
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"volume": 868.3992781803066,
"volume_molar": 24.902965186115253,
"formula_full": "Rb12 Sn2 Sb6 O1",
"formula_reduced": "Rb12Sn2Sb6O",
"formula_anonymous": "AB2C6D12",
"energy": -61.22431043,
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"spacegroup": 164
},
{
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"structure_string": "Fe4 H72 N12 O72\n1.0\n14.205810 0.000000 0.000000\n0.000000 9.678851 0.000000\n-1.154689 0.000000 10.839385\nFe H N O\n4 72 12 72\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.175902 0.974519 0.609081 H\n0.824098 0.474519 0.890919 H\n0.824098 0.025481 0.390919 H\n0.175902 0.525481 0.109081 H\n0.181781 0.085719 0.505907 H\n0.818219 0.585719 0.994093 H\n0.818219 0.914281 0.494093 H\n0.181781 0.414281 0.005907 H\n0.510306 0.429180 0.621989 H\n0.489694 0.929180 0.878011 H\n0.489694 0.570820 0.378011 H\n0.510306 0.070820 0.121989 H\n0.399137 0.431654 0.578502 H\n0.600863 0.931654 0.921498 H\n0.600863 0.568346 0.421498 H\n0.399137 0.068346 0.078502 H\n0.029107 0.110192 0.610297 H\n0.970893 0.610192 0.889703 H\n0.970893 0.889808 0.389703 H\n0.029107 0.389808 0.110297 H\n0.922134 0.073619 0.567442 H\n0.077866 0.573619 0.932558 H\n0.077866 0.926381 0.432558 H\n0.922134 0.426381 0.067442 H\n0.407665 0.424848 0.187170 H\n0.592335 0.924848 0.312830 H\n0.592335 0.575152 0.812830 H\n0.407665 0.075152 0.687170 H\n0.441501 0.291709 0.113368 H\n0.558499 0.791709 0.386632 H\n0.558499 0.708291 0.886632 H\n0.441501 0.208291 0.613368 H\n0.644218 0.351446 0.076539 H\n0.355782 0.851446 0.423461 H\n0.355782 0.648554 0.923461 H\n0.644218 0.148554 0.576539 H\n0.612666 0.315901 0.928636 H\n0.387334 0.815901 0.571364 H\n0.387334 0.684099 0.071364 H\n0.612666 0.184099 0.428636 H\n0.362509 0.379537 0.876824 H\n0.637491 0.879537 0.623176 H\n0.637491 0.620463 0.123176 H\n0.362509 0.120463 0.376824 H\n0.438366 0.407601 0.774317 H\n0.561634 0.907601 0.725683 H\n0.561634 0.592399 0.225683 H\n0.438366 0.092399 0.274317 H\n0.864490 0.426184 0.627756 H\n0.135510 0.926184 0.872244 H\n0.135510 0.573816 0.372244 H\n0.864490 0.073816 0.127756 H\n0.940701 0.297279 0.620080 H\n0.059299 0.797279 0.879920 H\n0.059299 0.702721 0.379920 H\n0.940701 0.202721 0.120080 H\n0.142867 0.347849 0.572964 H\n0.857133 0.847849 0.927036 H\n0.857133 0.652151 0.427036 H\n0.142867 0.152151 0.072964 H\n0.104229 0.305360 0.427392 H\n0.895771 0.805360 0.072608 H\n0.895771 0.694640 0.572608 H\n0.104229 0.194640 0.927392 H\n0.870557 0.357112 0.366761 H\n0.129443 0.857112 0.133239 H\n0.129443 0.642888 0.633239 H\n0.870557 0.142888 0.866761 H\n0.949156 0.410278 0.275869 H\n0.050844 0.910278 0.224131 H\n0.050844 0.589722 0.724131 H\n0.949156 0.089722 0.775869 H\n0.689472 0.507194 0.622451 N\n0.310528 0.007194 0.877549 N\n0.310528 0.492806 0.377549 N\n0.689472 0.992806 0.122451 N\n0.714886 0.215379 0.783478 N\n0.285114 0.715379 0.716522 N\n0.285114 0.784621 0.216522 N\n0.714886 0.284621 0.283478 N\n0.199501 0.312858 0.792417 N\n0.800499 0.812858 0.707583 N\n0.800499 0.687142 0.207583 N\n0.199501 0.187142 0.292417 N\n0.136827 0.027297 0.546092 O\n0.863173 0.527297 0.953908 O\n0.863173 0.972703 0.453908 O\n0.136827 0.472703 0.046092 O\n0.449703 0.382948 0.633327 O\n0.550297 0.882948 0.866673 O\n0.550297 0.617052 0.366673 O\n0.449703 0.117052 0.133327 O\n0.963713 0.127912 0.630002 O\n0.036287 0.627912 0.869998 O\n0.036287 0.872088 0.369998 O\n0.963713 0.372088 0.130002 O\n0.692680 0.493443 0.508226 O\n0.307320 0.993443 0.991774 O\n0.307320 0.506557 0.491774 O\n0.692680 0.006557 0.008226 O\n0.610804 0.537603 0.663421 O\n0.389196 0.037603 0.836579 O\n0.389196 0.462397 0.336579 O\n0.610804 0.962397 0.163421 O\n0.763427 0.491590 0.696486 O\n0.236573 0.991590 0.803514 O\n0.236573 0.508410 0.303514 O\n0.763427 0.008410 0.196486 O\n0.735955 0.157721 0.685710 O\n0.264045 0.657721 0.814290 O\n0.264045 0.842279 0.314290 O\n0.735955 0.342279 0.185710 O\n0.779144 0.241283 0.870817 O\n0.220856 0.741283 0.629183 O\n0.220856 0.758717 0.129183 O\n0.779144 0.258717 0.370817 O\n0.629921 0.248407 0.794260 O\n0.370079 0.748407 0.705740 O\n0.370079 0.751593 0.205740 O\n0.629921 0.251593 0.294260 O\n0.231153 0.338817 0.691530 O\n0.768847 0.838817 0.808470 O\n0.768847 0.661183 0.308470 O\n0.231153 0.161183 0.191530 O\n0.252942 0.327792 0.894213 O\n0.747058 0.827792 0.605787 O\n0.747058 0.672208 0.105787 O\n0.252942 0.172208 0.394213 O\n0.115278 0.272126 0.796161 O\n0.884722 0.772126 0.703839 O\n0.884722 0.727874 0.203839 O\n0.115278 0.227874 0.296161 O\n0.422407 0.391665 0.104648 O\n0.577593 0.891665 0.395352 O\n0.577593 0.608335 0.895352 O\n0.422407 0.108335 0.604648 O\n0.590684 0.351225 0.007995 O\n0.409316 0.851225 0.492005 O\n0.409316 0.648775 0.992005 O\n0.590684 0.148775 0.507995 O\n0.429077 0.408235 0.865745 O\n0.570923 0.908235 0.634255 O\n0.570923 0.591765 0.134255 O\n0.429077 0.091765 0.365745 O\n0.931371 0.400972 0.618986 O\n0.068629 0.900972 0.881014 O\n0.068629 0.599028 0.381014 O\n0.931371 0.099028 0.118986 O\n0.088222 0.348998 0.506532 O\n0.911778 0.848998 0.993468 O\n0.911778 0.651002 0.493468 O\n0.088222 0.151002 0.006532 O\n0.927833 0.417919 0.361121 O\n0.072167 0.917919 0.138879 O\n0.072167 0.582081 0.638879 O\n0.927833 0.082081 0.861121 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Fe",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O",
"density": 1.800499550763932,
"density_atomic": 0.10735580543612876,
"volume": 1490.3711946457508,
"volume_molar": 5.609515699253794,
"formula_full": "Fe4 H72 N12 O72",
"formula_reduced": "FeH18(NO6)3",
"formula_anonymous": "AB3C18D18",
"energy": -920.6531221,
"energy_per_atom": -5.754082013125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.1651221,
"band_gap": 2.8406,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.1658566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.958000Z",
"spacegroup": 14
}
]
}