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{
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{
"id": "jvasp-95283",
"created_at": "2022-09-04T14:35:57.026841Z",
"updated_at": "2022-09-04T14:35:57.026861Z",
"structure_string": "Sr4 Li4 Al12 N16\n1.0\n5.717118 -0.001366 1.340049\n1.200422 7.369480 0.835193\n-0.006210 -0.002375 9.974598\nSr Li Al N\n4 4 12 16\ndirect\n0.995724 0.866154 0.872598 Sr\n0.004276 0.133846 0.127402 Sr\n0.976795 0.615860 0.628439 Sr\n0.023204 0.384141 0.371561 Sr\n0.533362 0.674879 0.887140 Li\n0.466638 0.325121 0.112860 Li\n0.791900 0.818745 0.355312 Li\n0.208100 0.181255 0.644688 Li\n0.562214 0.202468 0.367210 Al\n0.437786 0.797532 0.632790 Al\n0.531141 0.438707 0.624727 Al\n0.819770 0.556838 0.100107 Al\n0.180230 0.443162 0.899893 Al\n0.468859 0.561293 0.375273 Al\n0.831215 0.292382 0.852616 Al\n0.174590 0.940250 0.398008 Al\n0.825410 0.059750 0.601992 Al\n0.552377 0.954301 0.123506 Al\n0.447623 0.045699 0.876494 Al\n0.168785 0.707618 0.147384 Al\n0.196979 0.708733 0.332952 N\n0.803021 0.291267 0.667048 N\n0.161894 0.475495 0.089226 N\n0.838106 0.524505 0.910774 N\n0.830917 0.795059 0.144375 N\n0.169083 0.204941 0.855625 N\n0.152210 0.932361 0.592446 N\n0.616759 0.916373 0.720692 N\n0.383241 0.083627 0.279308 N\n0.372601 0.354888 0.504728 N\n0.627399 0.645113 0.495272 N\n0.349928 0.866806 0.028024 N\n0.650072 0.133194 0.971976 N\n0.342582 0.591440 0.761618 N\n0.847790 0.067639 0.407554 N\n0.657418 0.408560 0.238382 N\n",
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{
"id": "jvasp-99352",
"created_at": "2022-09-04T14:35:57.597467Z",
"updated_at": "2022-09-04T14:35:57.597487Z",
"structure_string": "Sr4 H8 Br8 O4\n1.0\n11.399353 0.000000 0.000000\n0.000000 4.283267 0.000000\n0.000000 0.000000 9.205218\nSr H Br O\n4 8 8 4\ndirect\n0.689418 0.250000 0.386427 Sr\n0.189419 0.250000 0.113573 Sr\n0.310581 0.750001 0.613574 Sr\n0.810581 0.750001 0.886427 Sr\n0.125589 0.250000 0.522174 H\n0.374411 0.750001 0.022174 H\n0.874411 0.750001 0.477826 H\n0.625589 0.250000 0.977826 H\n0.115514 0.250000 0.691241 H\n0.384486 0.750001 0.191241 H\n0.884486 0.750001 0.308759 H\n0.615514 0.250000 0.808759 H\n0.600795 0.750001 0.616370 Br\n0.100795 0.750001 0.883631 Br\n0.399205 0.250000 0.383631 Br\n0.899205 0.250000 0.116370 Br\n0.614387 0.750001 0.152040 Br\n0.114387 0.750001 0.347960 Br\n0.385612 0.250000 0.847960 Br\n0.885612 0.250000 0.652040 Br\n0.173421 0.250000 0.611464 O\n0.826579 0.750001 0.388537 O\n0.326579 0.750001 0.111463 O\n0.673421 0.250000 0.888537 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.05339760936768497,
"volume": 449.4583237751512,
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"formula_full": "Sr4 H8 Br8 O4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 62
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{
"id": "jvasp-42632",
"created_at": "2022-09-04T14:36:08.132311Z",
"updated_at": "2022-09-04T14:36:08.132339Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n4.994036 -0.069242 1.242615\n-0.159591 4.991766 1.243239\n0.110420 0.111259 10.318664\nLi Mn Si O\n4 2 4 12\ndirect\n0.931596 0.365898 0.166333 Li\n0.847549 0.781506 0.334823 Li\n0.217254 0.151209 0.666129 Li\n0.632863 0.067171 0.834617 Li\n0.788697 0.210063 0.500474 Mn\n0.038353 -0.039589 0.000472 Mn\n0.449527 0.027848 0.166055 Si\n0.365038 0.443816 0.334893 Si\n0.554937 0.633725 0.666063 Si\n-0.029095 0.549235 0.834901 Si\n0.242478 0.727627 0.721969 O\n0.714116 0.699233 0.779134 O\n0.553385 0.313333 0.672779 O\n0.690733 0.826714 0.514274 O\n0.172043 0.308033 0.486682 O\n0.408491 0.043328 0.014039 O\n0.299529 0.284634 0.221825 O\n0.271136 0.756276 0.278988 O\n0.763110 0.022830 0.173018 O\n-0.024075 0.235653 0.827936 O\n0.685429 0.445377 0.328176 O\n0.955417 0.590268 -0.013082 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.08603385471500155,
"volume": 255.7132895286151,
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"formula_full": "Li4 Mn2 Si4 O12",
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{
"id": "jvasp-48251",
"created_at": "2022-09-04T14:36:03.080211Z",
"updated_at": "2022-09-04T14:36:03.080245Z",
"structure_string": "Li2 Ti2 V3 O10\n1.0\n4.987602 0.006061 0.009087\n0.985969 5.002195 0.020025\n1.765634 1.587034 7.338505\nLi Ti V O\n2 2 3 10\ndirect\n0.534251 0.772589 0.399918 Li\n0.465747 0.227408 0.600084 Li\n0.005914 0.873399 0.684834 Ti\n0.994085 0.126598 0.315167 Ti\n0.500000 -0.000000 0.000000 V\n0.959778 0.315055 0.896033 V\n0.040221 0.684942 0.103968 V\n0.226870 0.324438 0.060149 O\n0.725575 0.199755 0.778684 O\n0.818759 0.480255 0.313753 O\n0.181240 0.519743 0.686248 O\n0.768892 0.923981 0.514076 O\n0.773128 0.675559 0.939852 O\n0.231107 0.076016 0.485926 O\n0.215477 0.954089 0.866554 O\n0.274424 0.800243 0.221318 O\n0.784522 0.045908 0.133448 O\n",
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],
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"formula_full": "Li2 Ti2 V3 O10",
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"formula_anonymous": "A2B2C3D10",
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{
"id": "jvasp-105630",
"created_at": "2022-09-04T14:35:54.729275Z",
"updated_at": "2022-09-04T14:35:54.729299Z",
"structure_string": "K2 Hg1 Pd1 F6\n1.0\n5.422412 -0.000000 3.130631\n1.807471 5.112299 3.130631\n-0.000000 -0.000000 6.261262\nK Hg Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n0.762738 0.237261 0.237261 F\n0.237261 0.237261 0.762738 F\n0.237261 0.762739 0.762738 F\n0.237261 0.762739 0.237261 F\n0.762738 0.237261 0.762738 F\n0.762738 0.762739 0.237261 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density_atomic": 0.057614177215803856,
"volume": 173.56839033808072,
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"formula_full": "K2 Hg1 Pd1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-42568",
"created_at": "2022-09-04T14:36:07.455218Z",
"updated_at": "2022-09-04T14:36:07.455248Z",
"structure_string": "Li2 Cu1 Ni1 O4\n1.0\n5.032590 -0.215969 0.000000\n2.008322 4.619550 0.000000\n-3.520457 -2.201791 2.851685\nLi Cu Ni O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500001 Li\n0.500000 0.500000 -0.000000 Li\n0.750000 0.250000 0.500001 Cu\n0.000000 0.000000 0.000000 Ni\n0.516888 0.016888 0.500001 O\n0.227043 0.227043 -0.000000 O\n0.983112 0.483112 0.500001 O\n0.772956 0.772956 -0.000000 O\n",
"nsites": 8,
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],
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"volume": 67.53370805265834,
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"formula_full": "Li2 Cu1 Ni1 O4",
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},
{
"id": "jvasp-99113",
"created_at": "2022-09-04T14:35:54.735780Z",
"updated_at": "2022-09-04T14:35:54.735799Z",
"structure_string": "Cu2 Bi4 Se8 O24\n1.0\n7.213546 0.000000 0.000000\n0.000000 7.680633 -2.921817\n0.000000 -0.013448 10.666387\nCu Bi Se O\n2 4 8 24\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.131006 0.260619 0.406866 Bi\n0.631006 0.239381 0.593134 Bi\n0.868995 0.739381 0.593134 Bi\n0.368994 0.760618 0.406866 Bi\n0.335451 0.884832 0.131041 Se\n0.829932 0.857813 0.307008 Se\n0.670068 0.357813 0.307008 Se\n0.164549 0.384832 0.131041 Se\n0.329932 0.642186 0.692992 Se\n0.835451 0.615167 0.868959 Se\n0.170068 0.142186 0.692992 Se\n0.664550 0.115167 0.868959 Se\n0.115654 0.935838 0.685946 O\n0.374505 0.323598 0.049500 O\n0.384346 0.435838 0.685946 O\n0.007700 0.197139 0.595474 O\n0.992301 0.802860 0.404526 O\n0.507700 0.302861 0.404526 O\n0.386934 0.684930 0.149511 O\n0.647114 0.918357 0.425249 O\n0.613066 0.315069 0.850488 O\n0.886935 0.815069 0.850488 O\n0.625495 0.676401 0.950500 O\n0.781461 0.520638 0.701651 O\n0.718539 0.020638 0.701651 O\n0.884346 0.064161 0.314054 O\n0.113066 0.184930 0.149512 O\n0.352887 0.081642 0.574750 O\n0.218539 0.479361 0.298349 O\n0.125495 0.823598 0.049499 O\n0.492300 0.697139 0.595474 O\n0.852887 0.418357 0.425250 O\n0.147114 0.581642 0.574750 O\n0.281461 0.979361 0.298349 O\n0.874506 0.176402 0.950500 O\n0.615654 0.564161 0.314053 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 5.562495536145786,
"density_atomic": 0.0643322566927715,
"volume": 590.6834604213373,
"volume_molar": 9.360997219108373,
"formula_full": "Cu2 Bi4 Se8 O24",
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},
{
"id": "jvasp-97396",
"created_at": "2022-09-04T14:36:08.095286Z",
"updated_at": "2022-09-04T14:36:08.095316Z",
"structure_string": "Ba4 Ga8 Ge8 O32\n1.0\n9.023264 0.028547 0.000000\n-0.027892 9.063398 0.000000\n0.000000 0.000000 9.888750\nBa Ga Ge O\n4 8 8 32\ndirect\n0.250000 0.872763 0.395223 Ba\n0.749999 0.627238 0.895223 Ba\n0.749999 0.127237 0.604777 Ba\n0.250000 0.372763 0.104777 Ba\n0.571186 0.743076 0.578073 Ga\n0.428813 0.756925 0.078073 Ga\n0.571186 0.243076 0.921927 Ga\n0.928813 0.743072 0.578078 Ga\n0.071187 0.756929 0.078078 Ga\n0.071187 0.256929 0.421922 Ga\n0.928813 0.243072 0.921922 Ga\n0.428813 0.256924 0.421927 Ga\n0.426119 0.937235 0.799563 Ge\n0.426119 0.437235 0.700437 Ge\n0.573881 0.062766 0.200437 Ge\n0.926130 0.562786 0.299564 Ge\n0.073870 0.937215 0.799564 Ge\n0.073870 0.437215 0.700436 Ge\n0.926130 0.062785 0.200436 Ge\n0.573881 0.562766 0.299563 Ge\n0.933088 0.568521 0.675120 O\n0.933087 0.068521 0.824880 O\n0.066912 0.431480 0.324880 O\n0.433109 0.931473 0.175119 O\n0.566891 0.568528 0.675119 O\n0.566890 0.068528 0.824881 O\n0.249983 0.011696 0.848284 O\n0.750017 -0.011696 0.151716 O\n0.249983 0.511696 0.651716 O\n0.750017 0.488304 0.348284 O\n0.749994 0.327004 0.875193 O\n0.250006 0.172996 0.375193 O\n0.066912 0.931480 0.175120 O\n0.433109 0.431473 0.324881 O\n0.571893 0.616026 0.127080 O\n0.474613 0.279720 0.603032 O\n0.428106 0.383975 0.872920 O\n0.571893 0.116026 0.372920 O\n0.928107 0.616057 0.127087 O\n0.071892 0.883944 0.627087 O\n0.071892 0.383944 0.872913 O\n0.928107 0.116057 0.372913 O\n0.525386 0.720280 0.396968 O\n0.474613 0.779720 0.896968 O\n0.250006 0.672997 0.124807 O\n0.525386 0.220280 0.103032 O\n-0.025390 0.720288 0.396974 O\n0.025390 0.779712 0.896974 O\n0.025390 0.279712 0.603026 O\n-0.025390 0.220288 0.103026 O\n0.428107 0.883975 0.627080 O\n0.749994 0.827004 0.624807 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.06429881990215695,
"volume": 808.7240182499154,
"volume_molar": 9.36586514210346,
"formula_full": "Ba4 Ga8 Ge8 O32",
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},
{
"id": "jvasp-97414",
"created_at": "2022-09-04T14:35:54.203921Z",
"updated_at": "2022-09-04T14:35:54.203948Z",
"structure_string": "Tb6 Si4 Cl10 O12\n1.0\n7.320859 0.009340 1.217662\n-0.023964 7.320826 1.217662\n0.007561 0.007596 11.673761\nTb Si Cl O\n6 4 10 12\ndirect\n0.918801 0.414194 0.332095 Tb\n0.081200 0.585807 0.667904 Tb\n0.500000 0.000000 -0.000000 Tb\n0.414194 0.918801 0.332095 Tb\n0.000000 0.500000 -0.000000 Tb\n0.585806 0.081200 0.667904 Tb\n0.890431 0.182938 0.854838 Si\n0.109569 0.817063 0.145161 Si\n0.182937 0.890432 0.854838 Si\n0.817063 0.109569 0.145161 Si\n0.317258 0.894734 0.579180 Cl\n0.616634 0.616635 0.359437 Cl\n0.681946 0.681946 0.003741 Cl\n0.682743 0.105267 0.420819 Cl\n0.894733 0.317258 0.579180 Cl\n0.105267 0.682743 0.420819 Cl\n0.765263 0.765264 0.669543 Cl\n0.318054 0.318055 0.996258 Cl\n0.234737 0.234737 0.330457 Cl\n0.383366 0.383367 0.640562 Cl\n0.048420 0.048421 0.802811 O\n0.044141 0.605589 0.172395 O\n0.605588 0.044141 0.172395 O\n0.859207 0.140793 -0.000000 O\n0.955859 0.394412 0.827605 O\n0.951580 0.951581 0.197188 O\n0.394412 0.955860 0.827605 O\n0.692017 0.133296 0.827420 O\n0.133296 0.692018 0.827420 O\n0.866704 0.307983 0.172580 O\n0.307984 0.866705 0.172580 O\n0.140793 0.859208 -0.000000 O\n",
"nsites": 32,
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],
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"formula_full": "Tb6 Si4 Cl10 O12",
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{
"id": "jvasp-90166",
"created_at": "2022-09-04T14:36:06.725688Z",
"updated_at": "2022-09-04T14:36:06.725718Z",
"structure_string": "Ca1 U2 P2 O4\n1.0\n5.627217 -0.000000 -0.000000\n-0.000000 5.627217 -0.000000\n-2.813608 -2.813608 7.408712\nCa U P O\n1 2 2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.727470 0.727470 0.454938 U\n0.272530 0.272530 0.545062 U\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.603299 0.603299 0.206597 O\n0.396701 0.396701 0.793402 O\n0.856431 0.856431 0.712861 O\n0.143569 0.143569 0.287139 O\n",
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"formula_full": "Ca1 U2 P2 O4",
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},
{
"id": "jvasp-112855",
"created_at": "2022-09-04T14:38:44.245526Z",
"updated_at": "2022-09-04T14:38:44.245564Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n6.313587 0.048413 0.720526\n0.552512 6.289551 0.720526\n0.001336 0.001233 5.038403\nLi Fe O F\n4 4 4 8\ndirect\n0.770894 0.597799 0.690593 Li\n0.597800 0.770893 0.190593 Li\n0.402201 0.229106 0.809408 Li\n0.229107 0.402200 0.309408 Li\n0.928910 0.071090 0.750000 Fe\n0.242023 0.757977 0.750000 Fe\n0.757978 0.242022 0.250001 Fe\n0.071091 0.928909 0.250001 Fe\n0.020542 0.190304 0.390356 O\n0.190304 0.020541 0.890356 O\n0.809696 0.979458 0.109645 O\n0.979459 0.809695 0.609645 O\n0.522814 0.715790 0.866385 F\n0.873376 0.350262 0.895592 F\n0.715791 0.522812 0.366385 F\n0.350263 0.873375 0.395592 F\n0.649738 0.126624 0.604408 F\n0.284210 0.477187 0.633616 F\n0.126625 0.649737 0.104409 F\n0.477187 0.284209 0.133616 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.879840410064136,
"density_atomic": 0.10003640881637246,
"volume": 199.92720886964406,
"volume_molar": 6.019948967834585,
"formula_full": "Li4 Fe4 O4 F8",
"formula_reduced": "LiFeOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.8805719129999999,
"spacegroup": 15
},
{
"id": "jvasp-112115",
"created_at": "2022-09-04T14:38:44.235275Z",
"updated_at": "2022-09-04T14:38:44.235300Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.702612 -0.144358 0.575068\n-1.034794 4.402592 -0.628361\n-0.144726 1.296573 12.330036\nCd H C O\n1 12 8 4\ndirect\n0.629415 0.562930 0.179050 Cd\n0.747809 0.852521 0.541566 H\n0.947536 0.714182 0.935931 H\n0.413177 0.737775 0.889125 H\n0.852284 0.783108 0.738319 H\n0.328515 0.819409 0.694719 H\n0.930697 0.306710 0.663349 H\n0.223863 0.884813 0.497505 H\n0.035071 0.241151 0.860565 H\n0.511176 0.273496 0.816556 H\n0.845639 0.388111 0.468923 H\n0.311303 0.411772 0.422120 H\n0.406888 0.342909 0.619714 H\n0.348616 0.013207 0.025051 C\n0.225231 0.879313 0.918219 C\n0.231461 0.108604 0.830725 C\n0.130402 0.951826 0.723657 C\n0.027525 0.017396 0.527358 C\n0.033645 0.246607 0.439848 C\n0.910272 0.112586 0.333031 C\n0.128745 0.174240 0.634405 C\n0.254841 0.836937 0.109492 O\n0.709918 0.837931 0.332173 O\n0.003938 0.288773 0.248572 O\n0.549092 0.287812 0.025939 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.3423703346268425,
"density_atomic": 0.1239160691397123,
"volume": 201.7494597235256,
"volume_molar": 4.859854578836088,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.42185015,
"spacegroup": 2
}
]
}