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{
"id": "mp-707973",
"created_at": "2022-09-04T14:47:14.203938Z",
"structure_string": "Cu4 H88 C32 N40 O4\n1.0\n3.585706 15.534666 0.000000\n-3.585706 15.534666 0.000000\n0.000000 4.568244 13.210185\nCu H C N O\n4 88 32 40 4\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.794319 0.205681 0.250000 Cu\n0.205681 0.794319 0.750000 Cu\n0.821428 0.532135 0.965795 H\n0.467865 0.178572 0.534205 H\n0.178572 0.467865 0.034205 H\n0.532135 0.821428 0.465795 H\n0.931472 0.329658 0.905199 H\n0.670342 0.068528 0.594801 H\n0.068528 0.670342 0.094801 H\n0.329658 0.931472 0.405199 H\n0.128414 0.095094 0.949109 H\n0.904906 0.871586 0.550891 H\n0.871586 0.904906 0.050891 H\n0.095094 0.128414 0.449109 H\n0.295815 0.217236 0.107091 H\n0.782764 0.704185 0.392909 H\n0.704185 0.782764 0.892909 H\n0.217236 0.295815 0.607091 H\n0.915004 0.257423 0.148974 H\n0.742577 0.084996 0.351026 H\n0.084996 0.742577 0.851026 H\n0.257423 0.915004 0.648974 H\n0.929620 0.377540 0.293951 H\n0.622460 0.070380 0.206049 H\n0.070380 0.622460 0.706049 H\n0.377540 0.929620 0.793951 H\n0.967910 0.335033 0.174426 H\n0.664967 0.032090 0.325574 H\n0.032090 0.664967 0.825574 H\n0.335033 0.967910 0.674426 H\n0.757274 0.168079 0.443387 H\n0.831921 0.242726 0.056613 H\n0.242726 0.831921 0.556613 H\n0.168079 0.757274 0.943387 H\n0.457277 0.861061 0.965527 H\n0.138939 0.542723 0.534473 H\n0.542723 0.138939 0.034473 H\n0.861061 0.457277 0.465527 H\n0.507289 0.741742 0.916942 H\n0.258258 0.492711 0.583058 H\n0.492711 0.258258 0.083058 H\n0.741742 0.507289 0.416942 H\n0.354104 0.885865 0.191737 H\n0.114135 0.645896 0.308263 H\n0.645896 0.114135 0.808263 H\n0.885865 0.354104 0.691737 H\n0.552507 0.731908 0.253170 H\n0.268092 0.447493 0.246830 H\n0.447493 0.268092 0.746830 H\n0.731908 0.552507 0.753170 H\n0.589221 0.694949 0.127678 H\n0.305051 0.410779 0.372322 H\n0.410779 0.305051 0.872322 H\n0.694949 0.589221 0.627678 H\n0.583029 0.934555 0.135387 H\n0.065445 0.416971 0.364613 H\n0.416971 0.065445 0.864613 H\n0.934555 0.583029 0.635387 H\n0.666165 0.764004 0.225334 H\n0.235996 0.333835 0.274666 H\n0.333835 0.235996 0.774666 H\n0.764004 0.666165 0.725334 H\n0.443650 0.008338 0.253240 H\n0.991662 0.556350 0.246760 H\n0.556350 0.991662 0.746760 H\n0.008338 0.443650 0.753240 H\n0.851757 0.306854 0.549438 H\n0.693146 0.148243 0.950562 H\n0.148243 0.693146 0.450562 H\n0.306854 0.851757 0.049438 H\n0.838799 0.227998 0.663112 H\n0.772002 0.161201 0.836888 H\n0.161201 0.772002 0.336888 H\n0.227998 0.838799 0.163112 H\n0.624659 0.476986 0.618572 H\n0.523014 0.375341 0.881428 H\n0.375341 0.523014 0.381428 H\n0.476986 0.624659 0.118572 H\n0.572613 0.322281 0.563386 H\n0.677719 0.427387 0.936614 H\n0.427387 0.677719 0.436614 H\n0.322281 0.572613 0.063386 H\n0.602633 0.326477 0.671329 H\n0.673523 0.397367 0.828671 H\n0.397367 0.673523 0.328671 H\n0.326477 0.602633 0.171329 H\n0.799559 0.102079 0.620026 H\n0.897921 0.200441 0.879974 H\n0.200441 0.897921 0.379974 H\n0.102079 0.799559 0.120026 H\n0.075666 0.251724 0.994861 C\n0.748276 0.924334 0.505139 C\n0.924334 0.748276 0.005139 C\n0.251724 0.075666 0.494861 C\n0.305219 0.094159 0.081428 C\n0.905841 0.694781 0.418572 C\n0.694781 0.905841 0.918572 C\n0.094159 0.305219 0.581428 C\n0.487470 0.805328 0.180778 C\n0.194672 0.512530 0.319222 C\n0.512530 0.194672 0.819222 C\n0.805328 0.487470 0.680778 C\n0.537569 0.911774 0.192047 C\n0.088226 0.462431 0.307953 C\n0.462431 0.088226 0.807953 C\n0.911774 0.537569 0.692047 C\n0.886957 0.291476 0.286152 C\n0.708524 0.113043 0.213848 C\n0.113043 0.708524 0.713848 C\n0.291476 0.886957 0.786152 C\n0.786750 0.266787 0.437033 C\n0.733213 0.213250 0.062967 C\n0.213250 0.733213 0.562967 C\n0.266787 0.786750 0.937033 C\n0.763774 0.328783 0.595220 C\n0.671217 0.236226 0.904780 C\n0.236226 0.671217 0.404780 C\n0.328783 0.763774 0.095220 C\n0.676720 0.256692 0.600760 C\n0.743308 0.323280 0.899240 C\n0.323280 0.743308 0.399240 C\n0.256692 0.676720 0.100760 C\n0.950164 0.428291 0.990496 N\n0.571709 0.049836 0.509504 N\n0.049836 0.571709 0.009504 N\n0.428291 0.950164 0.490496 N\n0.020899 0.231420 0.961884 N\n0.768580 0.979101 0.538116 N\n0.979101 0.768580 0.038116 N\n0.231420 0.020899 0.461884 N\n0.247507 0.088306 0.034297 N\n0.911694 0.752493 0.465703 N\n0.752493 0.911694 0.965703 N\n0.088306 0.247507 0.534297 N\n0.236133 0.236874 0.065871 N\n0.763126 0.763867 0.434129 N\n0.763867 0.763126 0.934129 N\n0.236874 0.236133 0.565871 N\n0.446604 0.936069 0.145777 N\n0.063931 0.553396 0.354223 N\n0.553396 0.063931 0.854223 N\n0.936069 0.446604 0.645777 N\n0.871050 0.260713 0.221686 N\n0.739287 0.128950 0.278314 N\n0.128950 0.739287 0.778314 N\n0.260713 0.871050 0.721686 N\n0.963939 0.307527 0.250261 N\n0.692473 0.036061 0.249739 N\n0.036061 0.692473 0.749739 N\n0.307527 0.963939 0.750261 N\n0.837539 0.307520 0.387218 N\n0.692480 0.162461 0.112782 N\n0.162461 0.692480 0.612782 N\n0.307520 0.837539 0.887218 N\n0.782734 0.207306 0.393631 N\n0.792694 0.217266 0.106369 N\n0.217266 0.792694 0.606369 N\n0.207306 0.782734 0.893631 N\n0.737386 0.291225 0.539245 N\n0.708775 0.262614 0.960755 N\n0.262614 0.708775 0.460755 N\n0.291225 0.737386 0.039245 N\n0.555422 0.756040 0.919170 O\n0.243960 0.444578 0.580830 O\n0.444578 0.243960 0.080830 O\n0.756040 0.555422 0.419170 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.5249186359800997,
"density_atomic": 0.11415469768579749,
"volume": 1471.6871351401394,
"volume_molar": 5.275420882437538,
"formula_full": "Cu4 H88 C32 N40 O4",
"formula_reduced": "CuH22C8N10O",
"formula_anonymous": "ABC8D10E22",
"energy": -1010.88188918,
"energy_per_atom": -6.017154102261905,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -993.69388918,
"band_gap": 3.3843,
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"is_magnetic": true,
"total_magnetization": 0.0023915,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.276000Z",
"spacegroup": 15
},
{
"id": "mp-1076880",
"created_at": "2022-09-04T14:44:19.657707Z",
"structure_string": "La28 Sm4 Co20 Cu12 O80\n1.0\n0.000673 0.002853 10.778794\n11.389130 0.006767 0.000599\n-5.685622 16.133691 -5.384971\nLa Sm Co Cu O\n28 4 20 12 80\ndirect\n0.301876 0.064367 0.111407 La\n0.307130 0.063428 0.609514 La\n0.306091 0.567492 0.611935 La\n0.804835 0.064973 0.610417 La\n0.805871 0.567618 0.111384 La\n0.807000 0.567074 0.612283 La\n0.194310 0.433375 0.388435 La\n0.192943 0.435688 0.890336 La\n0.198122 0.933467 0.386729 La\n0.193991 0.933744 0.888832 La\n0.693789 0.435016 0.388680 La\n0.693370 0.932772 0.388367 La\n0.694656 0.933730 0.888957 La\n0.053909 0.295284 0.111694 La\n0.057556 0.296049 0.610117 La\n0.055884 0.796239 0.612131 La\n0.559166 0.294253 0.111246 La\n0.559093 0.297501 0.612706 La\n0.553310 0.797040 0.112435 La\n0.556839 0.794857 0.611833 La\n0.447833 0.204887 0.388505 La\n0.449079 0.206107 0.888829 La\n0.442923 0.702638 0.385975 La\n0.444682 0.703200 0.888538 La\n0.945900 0.203037 0.387134 La\n0.942614 0.205669 0.888927 La\n0.943976 0.703694 0.387862 La\n0.943963 0.702916 0.888994 La\n0.299568 0.568861 0.108552 Sm\n0.802776 0.066741 0.109392 Sm\n0.693284 0.433179 0.891845 Sm\n0.053897 0.792525 0.110170 Sm\n0.004006 0.997927 0.497982 Co\n0.255485 0.251347 0.001442 Co\n0.255443 0.250156 0.499681 Co\n0.754614 0.250560 0.499912 Co\n0.105414 0.093931 0.250375 Co\n0.109088 0.097937 0.750980 Co\n0.109265 0.595320 0.248364 Co\n0.108982 0.593389 0.750773 Co\n0.611060 0.095845 0.251624 Co\n0.608580 0.097259 0.750901 Co\n0.604631 0.593990 0.247701 Co\n0.609763 0.594150 0.752166 Co\n0.355587 0.404177 0.245090 Co\n0.358781 0.402927 0.748178 Co\n0.354895 0.903129 0.247738 Co\n0.359160 0.906076 0.750609 Co\n0.857633 0.403821 0.248831 Co\n0.854984 0.403192 0.748991 Co\n0.860610 0.905778 0.250207 Co\n0.859034 0.906243 0.750988 Co\n0.002702 0.999244 0.002208 Cu\n0.001794 0.500797 0.000632 Cu\n0.002887 0.500516 0.499289 Cu\n0.503557 0.000028 0.000928 Cu\n0.503529 0.999038 0.499809 Cu\n0.503233 0.501611 0.001192 Cu\n0.503079 0.500991 0.499926 Cu\n0.252647 0.751005 0.001182 Cu\n0.252985 0.748611 0.498876 Cu\n0.753388 0.249646 0.000350 Cu\n0.753542 0.751009 0.001605 Cu\n0.752148 0.748746 0.499045 Cu\n0.120820 0.119074 0.484307 O\n0.117777 0.118747 0.985924 O\n0.119803 0.620252 0.486555 O\n0.120558 0.623361 0.990936 O\n0.619796 0.119286 0.486541 O\n0.622297 0.120889 0.989472 O\n0.620237 0.620862 0.486707 O\n0.619970 0.617584 0.984162 O\n0.134613 0.384789 0.015990 O\n0.133016 0.380979 0.513074 O\n0.131740 0.878380 0.017417 O\n0.137535 0.879116 0.515754 O\n0.631736 0.378138 0.009720 O\n0.632430 0.380690 0.512602 O\n0.636843 0.883630 0.017136 O\n0.632386 0.878323 0.511811 O\n0.371841 0.114419 0.486173 O\n0.372099 0.114984 0.985594 O\n0.369894 0.616444 0.486603 O\n0.369553 0.616405 0.989315 O\n0.870304 0.115760 0.485042 O\n0.869619 0.114750 0.990386 O\n0.870985 0.616622 0.487220 O\n0.867783 0.613424 0.985400 O\n0.385175 0.390585 0.017472 O\n0.385012 0.384909 0.512816 O\n0.382174 0.884212 0.012423 O\n0.383326 0.882121 0.511218 O\n0.879555 0.383349 0.009485 O\n0.885532 0.385772 0.513894 O\n0.886699 0.886920 0.020474 O\n0.882345 0.882637 0.514560 O\n0.100921 0.117525 0.147846 O\n0.088813 0.107535 0.640103 O\n0.104325 0.616267 0.145145 O\n0.097874 0.614589 0.646613 O\n0.607519 0.114122 0.147772 O\n0.595517 0.114769 0.645372 O\n0.603302 0.615769 0.145039 O\n0.597910 0.612850 0.646772 O\n0.449527 0.386003 0.351017 O\n0.459324 0.386490 0.852806 O\n0.446940 0.885087 0.353153 O\n0.453597 0.885311 0.855006 O\n0.951405 0.385382 0.353855 O\n0.954269 0.386230 0.853763 O\n0.950363 0.893732 0.360824 O\n0.951204 0.885415 0.855686 O\n0.338629 0.279813 0.136488 O\n0.335686 0.282628 0.636935 O\n0.346855 0.780212 0.143444 O\n0.348008 0.783169 0.645428 O\n0.843295 0.280093 0.143202 O\n0.833880 0.284229 0.637571 O\n0.858870 0.781654 0.146956 O\n0.845464 0.782635 0.645757 O\n0.197915 0.214538 0.361074 O\n0.201580 0.218374 0.862153 O\n0.200256 0.718023 0.354670 O\n0.200808 0.716109 0.856844 O\n0.697462 0.217823 0.362119 O\n0.700206 0.220089 0.856879 O\n0.699320 0.715388 0.354072 O\n0.702574 0.719319 0.857203 O\n0.420810 0.070896 0.249512 O\n0.418142 0.073698 0.749656 O\n0.413546 0.570374 0.242920 O\n0.419347 0.570653 0.749995 O\n0.914178 0.071787 0.245242 O\n0.920268 0.073816 0.750090 O\n0.920899 0.571185 0.249725 O\n0.919865 0.569475 0.750441 O\n0.169354 0.427848 0.250031 O\n0.170425 0.424975 0.750215 O\n0.164061 0.924476 0.244497 O\n0.170710 0.931834 0.751133 O\n0.668625 0.427693 0.249818 O\n0.669930 0.427668 0.755920 O\n0.671892 0.928548 0.250644 O\n0.670130 0.930675 0.750674 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.4638339803917715,
"density_atomic": 0.07268398999593106,
"volume": 1981.1790740720382,
"volume_molar": 8.285374482519641,
"formula_full": "La28 Sm4 Co20 Cu12 O80",
"formula_reduced": "La7SmCo5Cu3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1081.23776468,
"energy_per_atom": -7.508595588055556,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -993.51776468,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.1767131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.279000Z",
"spacegroup": 1
},
{
"id": "mp-707501",
"created_at": "2022-09-04T14:45:57.086670Z",
"structure_string": "Cd4 H96 C16 Br24 N48\n1.0\n19.701827 0.000000 0.000000\n0.000000 8.362060 0.000000\n0.000000 3.456936 14.774124\nCd H C Br N\n4 96 16 24 48\ndirect\n0.115311 0.945406 0.266079 Cd\n0.615311 0.554594 0.233921 Cd\n0.884689 0.054594 0.733921 Cd\n0.384689 0.445406 0.766079 Cd\n0.811494 0.834196 0.461841 H\n0.311494 0.665804 0.038159 H\n0.188506 0.165804 0.538159 H\n0.688506 0.334196 0.961841 H\n0.768520 0.753098 0.379517 H\n0.268520 0.746902 0.120483 H\n0.231480 0.246902 0.620483 H\n0.731480 0.253098 0.879517 H\n0.713861 0.945698 0.258236 H\n0.213861 0.554302 0.241764 H\n0.286139 0.054302 0.741764 H\n0.786139 0.445698 0.758236 H\n0.693736 0.136777 0.277275 H\n0.193736 0.363223 0.222725 H\n0.306264 0.863223 0.722725 H\n0.806264 0.636777 0.777275 H\n0.763180 0.244799 0.380639 H\n0.263180 0.255201 0.119361 H\n0.236820 0.755201 0.619361 H\n0.736820 0.744799 0.880639 H\n0.802379 0.099481 0.467427 H\n0.302379 0.400519 0.032573 H\n0.197621 0.900519 0.532573 H\n0.697621 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"volume_molar": 7.796767316896046,
"formula_full": "Cd4 H96 C16 Br24 N48",
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"updated_at": "2021-11-28T01:37:11.893000Z",
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},
{
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"elements": [
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},
{
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"created_at": "2022-09-04T14:41:22.953843Z",
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"elements": [
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"updated_at": "2021-11-28T01:35:27.198000Z",
"spacegroup": 14
},
{
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"formula_full": "Cs4 Co4 H96 S8 O80",
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{
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"updated_at": "2021-11-28T01:37:51.159000Z",
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},
{
"id": "mp-721193",
"created_at": "2022-09-04T14:42:20.211982Z",
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{
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H\n0.510728 0.921385 0.872818 H\n0.022032 0.330583 0.323229 H\n0.343539 0.879682 0.910290 H\n0.843539 0.120318 0.589710 H\n0.412619 0.379329 0.025314 H\n0.156461 0.879682 0.410290 H\n0.656461 0.120318 0.089710 H\n0.445996 0.041042 0.407338 H\n0.750987 0.911247 0.657686 H\n0.945996 0.958958 0.092662 H\n0.257613 0.789487 0.620967 H\n0.107917 0.578780 0.715479 H\n0.206419 0.127742 0.564272 H\n0.179950 0.654755 0.062822 H\n0.706419 0.872258 0.935728 H\n0.010728 0.078615 0.627182 H\n0.522032 0.669417 0.176771 H\n0.021911 0.678249 0.229492 H\n0.587381 0.620671 0.974686 H\n0.375996 0.318981 0.784870 H\n0.577415 0.847758 0.129825 H\n0.587703 0.280874 0.052571 H\n0.385247 0.985502 0.730780 H\n0.978089 0.321751 0.770508 H\n0.973912 0.392451 0.136141 H\n0.257893 0.691100 0.838029 H\n0.505327 0.120675 0.720563 H\n0.607917 0.421220 0.784521 H\n0.161138 0.153790 0.144887 H\n0.380187 0.831717 0.050467 H\n0.757613 0.210513 0.879033 H\n0.272100 0.511658 0.430785 H\n0.815998 0.420967 0.431770 H\n0.554004 0.958958 0.592662 H\n0.426899 0.398702 0.583457 H\n0.820050 0.345245 0.937178 H\n0.249013 0.088753 0.342314 H\n0.772100 0.488342 0.069215 H\n0.977968 0.669417 0.676771 H\n0.672282 0.464800 0.115303 H\n0.293642 0.844589 0.480948 H\n0.257105 0.387659 0.679282 H\n0.584533 0.953152 0.411441 H\n0.206358 0.844589 0.980948 H\n0.573101 0.601298 0.416543 H\n0.757105 0.612341 0.820718 H\n0.124004 0.318981 0.284870 H\n0.922585 0.847758 0.629825 H\n0.327718 0.535200 0.884697 H\n0.649626 0.676752 0.579190 H\n0.684002 0.420967 0.931770 H\n0.026088 0.607549 0.863859 H\n0.359519 0.859672 0.245582 H\n0.473912 0.607549 0.363859 H\n0.749013 0.911247 0.157686 H\n0.497167 0.271178 0.536053 H\n0.320050 0.654755 0.562822 H\n0.073101 0.398702 0.083457 H\n0.997167 0.728822 0.963947 H\n0.392083 0.578780 0.215479 H\n0.859519 0.140328 0.254418 H\n0.477968 0.330583 0.823229 H\n0.087703 0.719126 0.447429 H\n0.005327 0.879325 0.779437 H\n0.912619 0.620671 0.474686 H\n0.119813 0.831717 0.550467 H\n0.725921 0.254241 0.454335 C\n0.606142 0.912741 0.336886 C\n0.478525 0.323512 0.607167 C\n0.393858 0.087259 0.663114 C\n0.363405 0.783714 0.976884 C\n0.724355 0.402841 0.092736 C\n0.568725 0.746835 0.198149 C\n0.863405 0.216286 0.523116 C\n0.275645 0.597159 0.907264 C\n0.431275 0.253165 0.801851 C\n0.068725 0.253165 0.301851 C\n0.021475 0.323512 0.107167 C\n0.224355 0.597159 0.407264 C\n0.978525 0.676488 0.892833 C\n0.774079 0.254241 0.954335 C\n0.931275 0.746835 0.698149 C\n0.775645 0.402841 0.592736 C\n0.893858 0.912741 0.836886 C\n0.274079 0.745759 0.545665 C\n0.636595 0.216286 0.023116 C\n0.225921 0.745759 0.045665 C\n0.521475 0.676488 0.392833 C\n0.106142 0.087259 0.163114 C\n0.136595 0.783714 0.476884 C\n0.455681 0.191562 0.699827 N\n0.044319 0.191562 0.199827 N\n0.296494 0.670372 0.004756 N\n0.703506 0.329628 0.995244 N\n0.203506 0.670372 0.504756 N\n0.955681 0.808438 0.800173 N\n0.796494 0.329628 0.495244 N\n0.544319 0.808438 0.300173 N\n",
"nsites": 192,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N",
"density": 0.9068687425307241,
"density_atomic": 0.10994698500417036,
"volume": 1746.2961807703714,
"volume_molar": 5.477313233984157,
"formula_full": "B40 H120 C24 N8",
"formula_reduced": "B5H15C3N",
"formula_anonymous": "AB3C5D15",
"energy": -993.64719224,
"energy_per_atom": -5.175245792916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -990.75919224,
"band_gap": 4.0901,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.444000Z",
"spacegroup": 14
}
]
}