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{
"id": "mp-1076884",
"created_at": "2022-09-04T14:47:56.004528Z",
"structure_string": "Sr24 Ca8 Fe28 Co4 O80\n1.0\n0.011070 -0.011028 11.064897\n11.461042 0.010745 0.011512\n-5.721535 15.557102 -5.553742\nSr Ca Fe Co O\n24 8 28 4 80\ndirect\n0.306504 0.064275 0.610005 Sr\n0.306151 0.564180 0.610386 Sr\n0.807298 0.064789 0.610414 Sr\n0.807935 0.564445 0.611478 Sr\n0.195258 0.434331 0.388348 Sr\n0.195526 0.437574 0.894005 Sr\n0.195118 0.935130 0.387506 Sr\n0.695327 0.435619 0.387541 Sr\n0.701973 0.437859 0.894008 Sr\n0.695165 0.933764 0.388180 Sr\n0.700621 0.936150 0.895917 Sr\n0.056492 0.290209 0.109635 Sr\n0.058334 0.295583 0.610505 Sr\n0.058144 0.797445 0.611597 Sr\n0.554975 0.295126 0.609198 Sr\n0.558070 0.797773 0.107781 Sr\n0.555792 0.796567 0.610166 Sr\n0.445543 0.202572 0.386112 Sr\n0.449274 0.204911 0.894202 Sr\n0.445346 0.702416 0.386495 Sr\n0.452636 0.711371 0.895850 Sr\n0.943352 0.203369 0.386388 Sr\n0.948793 0.204599 0.894124 Sr\n0.944069 0.702043 0.386581 Sr\n0.301416 0.063543 0.102576 Ca\n0.296577 0.568684 0.104682 Ca\n0.799664 0.060352 0.102450 Ca\n0.805106 0.571642 0.104149 Ca\n0.200858 0.935921 0.898882 Ca\n0.046992 0.789751 0.103919 Ca\n0.552485 0.281802 0.103689 Ca\n0.945811 0.715463 0.897869 Ca\n0.003021 0.998863 0.498033 Fe\n0.003073 0.500312 0.499774 Fe\n0.503238 0.999634 0.498788 Fe\n0.508977 0.503098 0.006372 Fe\n0.504145 0.500275 0.499766 Fe\n0.258220 0.250145 0.004308 Fe\n0.252338 0.248527 0.497764 Fe\n0.254106 0.753211 0.001950 Fe\n0.252211 0.749215 0.498154 Fe\n0.757402 0.252337 0.005939 Fe\n0.754040 0.250357 0.499959 Fe\n0.754272 0.749711 0.500553 Fe\n0.103594 0.084828 0.244844 Fe\n0.110302 0.089442 0.754789 Fe\n0.103577 0.590690 0.245765 Fe\n0.108046 0.597621 0.755284 Fe\n0.602293 0.089473 0.243953 Fe\n0.609632 0.090644 0.752928 Fe\n0.602817 0.583639 0.243052 Fe\n0.610011 0.591526 0.750984 Fe\n0.357148 0.408524 0.245125 Fe\n0.359388 0.412648 0.753400 Fe\n0.350039 0.906791 0.243324 Fe\n0.358377 0.911344 0.756046 Fe\n0.850207 0.406618 0.242999 Fe\n0.859844 0.414259 0.752921 Fe\n0.858300 0.910320 0.247143 Fe\n0.860478 0.906577 0.751629 Fe\n0.008344 0.000057 0.003952 Co\n0.006400 0.504243 0.004133 Co\n0.506755 0.002725 0.002828 Co\n0.757515 0.751639 0.000736 Co\n0.123589 0.122258 0.491490 O\n0.126511 0.114411 0.989314 O\n0.123527 0.621908 0.491606 O\n0.122722 0.626915 0.990755 O\n0.623599 0.121957 0.490718 O\n0.625632 0.123666 0.995278 O\n0.623400 0.621927 0.490661 O\n0.627772 0.619751 0.993097 O\n0.136725 0.382466 0.014248 O\n0.131090 0.377753 0.506884 O\n0.132660 0.882797 0.012108 O\n0.132328 0.877243 0.508199 O\n0.637676 0.380344 0.016332 O\n0.632061 0.377895 0.507422 O\n0.635876 0.887473 0.014403 O\n0.631146 0.877002 0.506348 O\n0.373667 0.119162 0.490888 O\n0.375857 0.117057 0.992375 O\n0.373105 0.619760 0.490974 O\n0.374136 0.618286 0.992635 O\n0.873434 0.119488 0.490841 O\n0.879422 0.113058 0.993025 O\n0.873815 0.619353 0.490759 O\n0.882750 0.620230 0.992417 O\n0.388503 0.383881 0.017666 O\n0.381241 0.379633 0.506412 O\n0.382388 0.888785 0.012239 O\n0.381719 0.879281 0.507195 O\n0.885090 0.383980 0.014598 O\n0.881546 0.379817 0.506315 O\n0.894666 0.887687 0.018167 O\n0.881306 0.879063 0.506421 O\n0.098932 0.101025 0.142748 O\n0.084049 0.093071 0.642574 O\n0.091003 0.605656 0.140402 O\n0.077995 0.595465 0.641118 O\n0.582398 0.096917 0.135009 O\n0.582302 0.095017 0.640772 O\n0.593520 0.601669 0.139483 O\n0.581004 0.594529 0.638388 O\n0.441665 0.406855 0.357813 O\n0.444951 0.403646 0.862508 O\n0.437263 0.906190 0.356699 O\n0.446851 0.911528 0.867331 O\n0.937433 0.407293 0.356382 O\n0.942022 0.399019 0.859724 O\n0.942866 0.907547 0.360043 O\n0.945993 0.889887 0.856727 O\n0.335984 0.282167 0.139768 O\n0.330899 0.296436 0.641168 O\n0.333109 0.784118 0.137778 O\n0.330443 0.795721 0.643640 O\n0.835461 0.279907 0.139388 O\n0.834438 0.299019 0.640353 O\n0.843672 0.784560 0.144809 O\n0.830471 0.794150 0.637785 O\n0.188671 0.200035 0.358365 O\n0.194579 0.209344 0.863690 O\n0.186096 0.703934 0.359055 O\n0.197708 0.716482 0.863247 O\n0.685599 0.204659 0.356404 O\n0.694109 0.206060 0.863749 O\n0.687550 0.698591 0.355840 O\n0.698808 0.707940 0.858479 O\n0.425613 0.056198 0.239099 O\n0.435640 0.059654 0.751778 O\n0.425185 0.559124 0.238537 O\n0.437412 0.563049 0.752770 O\n0.925989 0.060924 0.239972 O\n0.936248 0.059489 0.752101 O\n0.925884 0.556390 0.238615 O\n0.936524 0.571334 0.760327 O\n0.185410 0.442125 0.247978 O\n0.185620 0.445251 0.752862 O\n0.174026 0.928222 0.240656 O\n0.185886 0.938602 0.760194 O\n0.672936 0.427067 0.239126 O\n0.684999 0.438551 0.750253 O\n0.685463 0.942578 0.248513 O\n0.687649 0.940168 0.752358 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.631713597142091,
"density_atomic": 0.07299069737902932,
"volume": 1972.8541467720254,
"volume_molar": 8.250559285285304,
"formula_full": "Sr24 Ca8 Fe28 Co4 O80",
"formula_reduced": "Sr6Ca2Fe7CoO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1055.17496958,
"energy_per_atom": -7.3276039554166665,
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"energy_uncorrected": -930.49496958,
"band_gap": 0.2066000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 136.2407697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.756000Z",
"spacegroup": 1
},
{
"id": "mp-735688",
"created_at": "2022-09-04T14:40:08.338824Z",
"structure_string": "H96 W8 N24 O24 F40\n1.0\n7.895768 0.000000 0.000000\n0.000000 17.906041 0.000000\n0.000000 0.000000 18.441959\nH W N O F\n96 8 24 24 40\ndirect\n0.225122 0.769462 0.339970 H\n0.774878 0.269462 0.160030 H\n0.274878 0.230538 0.839970 H\n0.725122 0.730538 0.660030 H\n0.774878 0.230538 0.660030 H\n0.225122 0.730538 0.839970 H\n0.725122 0.769462 0.160030 H\n0.274878 0.269462 0.339970 H\n0.383226 0.677160 0.272647 H\n0.616774 0.177160 0.227353 H\n0.116774 0.322840 0.772647 H\n0.883226 0.822840 0.727353 H\n0.616774 0.322840 0.727353 H\n0.383226 0.822840 0.772647 H\n0.883226 0.677160 0.227353 H\n0.116774 0.177160 0.272647 H\n0.316188 0.804404 0.267718 H\n0.683812 0.304404 0.232282 H\n0.183812 0.195596 0.767718 H\n0.816188 0.695596 0.732282 H\n0.683812 0.195596 0.732282 H\n0.316188 0.695596 0.767718 H\n0.816188 0.804404 0.232282 H\n0.183812 0.304404 0.267718 H\n0.428854 0.789355 0.341688 H\n0.571146 0.289355 0.158312 H\n0.071146 0.210645 0.841688 H\n0.928854 0.710645 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"nsites": 192,
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"elements": [
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"N",
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"F"
],
"chemical_system": "F-H-N-O-W",
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"density_atomic": 0.07363770129244934,
"volume": 2607.3600428872605,
"volume_molar": 8.17806728659725,
"formula_full": "H96 W8 N24 O24 F40",
"formula_reduced": "H12WN3O3F5",
"formula_anonymous": "AB3C3D5E12",
"energy": -1055.20597259,
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"updated_at": "2021-11-28T01:34:46.987000Z",
"spacegroup": 61
},
{
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{
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{
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{
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"updated_at": "2021-11-28T01:34:28.810000Z",
"spacegroup": 14
},
{
"id": "mp-704436",
"created_at": "2022-09-04T14:45:22.703913Z",
"structure_string": "Mo12 P20 Pb12 O92\n1.0\n8.280609 0.000000 0.000000\n0.000000 14.577879 0.000000\n0.000000 0.000000 15.930837\nMo P Pb O\n12 20 12 92\ndirect\n0.943698 0.653196 0.750000 Mo\n0.443698 0.846804 0.250000 Mo\n0.504664 0.151756 0.416992 Mo\n0.995336 0.651756 0.083008 Mo\n0.504664 0.151756 0.083008 Mo\n0.056302 0.346804 0.250000 Mo\n0.556302 0.153196 0.750000 Mo\n0.495336 0.848244 0.583008 Mo\n0.995336 0.651756 0.416992 Mo\n0.004664 0.348244 0.583008 Mo\n0.004664 0.348244 0.916992 Mo\n0.495336 0.848244 0.916992 Mo\n0.714189 0.645172 0.927982 P\n0.820399 0.437688 0.405416 P\n0.179601 0.562312 0.594584 P\n0.285811 0.354828 0.072018 P\n0.214189 0.854828 0.072018 P\n0.785811 0.145172 0.927982 P\n0.679601 0.937688 0.405416 P\n0.798697 0.432994 0.750000 P\n0.785811 0.145172 0.572018 P\n0.179601 0.562312 0.905416 P\n0.679601 0.937688 0.094584 P\n0.714189 0.645172 0.572018 P\n0.298697 0.067006 0.250000 P\n0.701303 0.932994 0.750000 P\n0.285811 0.354828 0.427982 P\n0.214189 0.854828 0.427982 P\n0.320399 0.062312 0.905416 P\n0.201303 0.567006 0.250000 P\n0.320399 0.062312 0.594584 P\n0.820399 0.437688 0.094584 P\n0.956803 0.903422 0.915146 Pb\n0.545283 0.390247 0.250000 Pb\n0.454717 0.609753 0.750000 Pb\n0.956803 0.903422 0.584854 Pb\n0.043197 0.096578 0.415146 Pb\n0.045283 0.109753 0.750000 Pb\n0.543197 0.403422 0.915146 Pb\n0.954717 0.890247 0.250000 Pb\n0.543197 0.403422 0.584854 Pb\n0.043197 0.096578 0.084854 Pb\n0.456803 0.596578 0.084854 Pb\n0.456803 0.596578 0.415146 Pb\n0.917770 0.218524 0.944233 O\n0.249713 0.356769 0.167447 O\n0.557086 0.017037 0.084236 O\n0.318815 0.128949 0.169568 O\n0.370149 0.827460 0.025312 O\n0.572693 0.007710 0.750000 O\n0.799998 0.388173 0.008674 O\n0.464799 0.728923 0.250000 O\n0.357292 0.446284 0.041453 O\n0.842302 0.973306 0.368941 O\n0.082230 0.781476 0.444233 O\n0.870149 0.672540 0.525312 O\n0.749713 0.143231 0.667447 O\n0.072693 0.492290 0.250000 O\n0.657698 0.473306 0.368941 O\n0.384759 0.132793 0.840257 O\n0.115241 0.632793 0.659743 O\n0.582230 0.718524 0.555767 O\n0.181185 0.628949 0.330432 O\n0.857292 0.053716 0.958547 O\n0.129851 0.327460 0.025312 O\n0.357292 0.446284 0.458547 O\n0.870149 0.672540 0.974688 O\n0.878710 0.967344 0.750000 O\n0.200002 0.611827 0.508674 O\n0.299998 0.111827 0.508674 O\n0.299998 0.111827 0.991326 O\n0.318815 0.128949 0.330432 O\n0.200002 0.611827 0.991326 O\n0.657698 0.473306 0.131059 O\n0.799998 0.388173 0.491326 O\n0.700002 0.888173 0.008674 O\n0.582230 0.718524 0.944233 O\n0.142708 0.946284 0.458547 O\n0.384759 0.132793 0.659743 O\n0.749713 0.143231 0.832553 O\n0.700002 0.888173 0.491326 O\n0.142708 0.946284 0.041453 O\n0.250287 0.856769 0.332553 O\n0.884759 0.367207 0.159743 O\n0.857292 0.053716 0.541453 O\n0.115241 0.632793 0.840257 O\n0.035201 0.228923 0.250000 O\n0.615241 0.867207 0.340257 O\n0.442914 0.982963 0.584236 O\n0.642708 0.553716 0.541453 O\n0.378710 0.532656 0.250000 O\n0.057086 0.482963 0.584236 O\n0.082230 0.781476 0.055767 O\n0.681185 0.871051 0.830432 O\n0.342302 0.526694 0.631059 O\n0.629851 0.172540 0.525312 O\n0.417770 0.281476 0.055767 O\n0.750287 0.643231 0.832553 O\n0.621290 0.467344 0.750000 O\n0.427307 0.992290 0.250000 O\n0.647691 0.188661 0.152981 O\n0.147691 0.311339 0.847019 O\n0.157698 0.026694 0.631059 O\n0.181185 0.628949 0.169568 O\n0.535201 0.271077 0.750000 O\n0.818815 0.371051 0.830432 O\n0.927307 0.507710 0.750000 O\n0.647691 0.188661 0.347019 O\n0.249713 0.356769 0.332553 O\n0.818815 0.371051 0.669568 O\n0.884759 0.367207 0.340257 O\n0.250287 0.856769 0.167447 O\n0.615241 0.867207 0.159743 O\n0.370149 0.827460 0.474688 O\n0.964799 0.771077 0.750000 O\n0.157698 0.026694 0.868941 O\n0.352309 0.811339 0.652981 O\n0.147691 0.311339 0.652981 O\n0.121290 0.032656 0.250000 O\n0.942914 0.517037 0.415764 O\n0.750287 0.643231 0.667447 O\n0.852309 0.688661 0.347019 O\n0.629851 0.172540 0.974688 O\n0.342302 0.526694 0.868941 O\n0.942914 0.517037 0.084236 O\n0.417770 0.281476 0.444233 O\n0.681185 0.871051 0.669568 O\n0.129851 0.327460 0.474688 O\n0.842302 0.973306 0.131059 O\n0.057086 0.482963 0.915764 O\n0.352309 0.811339 0.847019 O\n0.852309 0.688661 0.152981 O\n0.642708 0.553716 0.958547 O\n0.442914 0.982963 0.915764 O\n0.557086 0.017037 0.415764 O\n0.917770 0.218524 0.555767 O\n",
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{
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0.275460 H\n0.134496 0.409956 0.974300 H\n0.134496 0.974300 0.409956 H\n0.865504 0.275460 0.839804 H\n0.435656 0.025700 0.160196 H\n0.564344 0.724540 0.590044 H\n0.735746 0.978017 0.120699 H\n0.264254 0.384954 0.242271 H\n0.142683 0.021983 0.757729 H\n0.857317 0.615046 0.879301 H\n0.857317 0.879301 0.615046 H\n0.142683 0.757729 0.021983 H\n0.735746 0.120699 0.978017 H\n0.264254 0.242271 0.384954 H\n0.627020 0.749852 0.981168 H\n0.372980 0.354148 0.122832 H\n0.231316 0.250148 0.877168 H\n0.768684 0.645852 0.018832 H\n0.768684 0.018832 0.645852 H\n0.231316 0.877168 0.250148 H\n0.627020 0.981168 0.749852 H\n0.372980 0.122832 0.354148 H\n0.559701 0.751820 0.751820 H\n0.440299 0.192119 0.192119 H\n-0.000000 0.248180 0.807881 H\n0.000000 0.807881 0.248180 H\n0.380577 0.666970 0.802982 H\n0.619423 0.422404 0.286393 H\n0.136012 0.333030 0.713607 H\n0.863988 0.577596 0.197018 H\n0.863988 0.197018 0.577596 H\n0.136012 0.713607 0.333030 H\n0.380577 0.802982 0.666970 H\n0.619423 0.286393 0.422404 H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
"nsites": 207,
"nelements": 7,
"elements": [
"Sn",
"Hg",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-Hg-N-Sn",
"density": 1.0811891857090015,
"density_atomic": 0.07713504654154345,
"volume": 2683.605044414069,
"volume_molar": 7.8072692375398915,
"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
"formula_reduced": "Sn4HgB44H124C24(N4Cl)2",
"formula_anonymous": "AB2C4D8E24F44G124",
"energy": -1058.6891647900002,
"energy_per_atom": -5.114440409613527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.46116479,
"band_gap": 2.3413,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
}
]
}