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{
"id": "mp-721077",
"created_at": "2022-09-04T14:41:54.431687Z",
"structure_string": "Cs4 Fe4 H96 Se8 O80\n1.0\n12.776569 0.000000 0.000000\n0.000000 12.776569 0.000000\n0.000000 0.000000 12.776569\nCs Fe H Se O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\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\n0.218551 0.621354 0.169116 H\n0.781449 0.121354 0.330884 H\n0.281449 0.378646 0.669116 H\n0.718551 0.878646 0.830884 H\n0.169116 0.218551 0.621354 H\n0.330884 0.781449 0.121354 H\n0.669116 0.281449 0.378646 H\n0.830884 0.718551 0.878646 H\n0.621354 0.169116 0.218551 H\n0.121354 0.330884 0.781449 H\n0.378646 0.669116 0.281449 H\n0.878646 0.830884 0.718551 H\n0.781449 0.378646 0.830884 H\n0.218551 0.878646 0.669116 H\n0.718551 0.621354 0.330884 H\n0.281449 0.121354 0.169116 H\n0.830884 0.781449 0.378646 H\n0.669116 0.218551 0.878646 H\n0.330884 0.718551 0.621354 H\n0.169116 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"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Cs-Fe-H-O-Se",
"density": 2.2001358385769088,
"density_atomic": 0.09205735542708064,
"volume": 2085.656264067728,
"volume_molar": 6.541726874578952,
"formula_full": "Cs4 Fe4 H96 Se8 O80",
"formula_reduced": "CsFeH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1040.85065007,
"energy_per_atom": -5.42109713578125,
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"band_gap": 2.9045,
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"total_magnetization": 20.0000063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.101000Z",
"spacegroup": 205
},
{
"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 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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 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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",
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"nelements": 5,
"elements": [
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"Re",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-In-O-Re",
"density": 3.0886510513382635,
"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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"band_gap": 3.2816,
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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-849663",
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{
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}