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{
"id": "jvasp-113023",
"created_at": "2022-09-04T14:38:44.243137Z",
"updated_at": "2022-09-04T14:38:44.243155Z",
"structure_string": "Ho16 Mg4 Rh4\n1.0\n8.297116 -0.000000 4.790342\n2.765705 7.822596 4.790342\n-0.000000 -0.000000 9.580684\nHo Mg Rh\n16 4 4\ndirect\n0.812444 0.187557 0.187556 Ho\n0.958568 0.347144 0.347143 Ho\n0.347145 0.958568 0.347143 Ho\n0.347145 0.347144 0.958566 Ho\n0.347145 0.347144 0.347144 Ho\n0.565310 0.565310 0.934689 Ho\n0.934691 0.565310 0.934689 Ho\n0.565311 0.934691 0.565309 Ho\n0.934691 0.934691 0.565309 Ho\n0.934691 0.565310 0.565309 Ho\n0.812444 0.812444 0.187555 Ho\n0.187557 0.187557 0.812443 Ho\n0.812444 0.187557 0.812443 Ho\n0.187557 0.812444 0.187556 Ho\n0.187557 0.812444 0.812443 Ho\n0.565311 0.934691 0.934689 Ho\n0.579889 0.579889 0.579888 Mg\n0.579889 0.579889 0.260334 Mg\n0.579889 0.260335 0.579888 Mg\n0.260335 0.579889 0.579888 Mg\n0.141836 0.574494 0.141835 Rh\n0.141835 0.141835 0.141835 Rh\n0.141835 0.141835 0.574494 Rh\n0.574494 0.141835 0.141835 Rh\n",
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{
"id": "jvasp-112794",
"created_at": "2022-09-04T14:38:44.242384Z",
"updated_at": "2022-09-04T14:38:44.242410Z",
"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.935799 -0.000000 0.000000\n0.000000 8.827978 0.000000\n-0.000000 -0.000000 9.499415\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445234 -0.000000 Tl\n-0.000000 0.554766 0.500000 Tl\n-0.000000 0.177307 0.815434 Mo\n0.500000 0.822694 0.684565 Mo\n0.500000 0.822694 0.315434 Mo\n-0.000000 0.177307 0.184566 Mo\n0.761471 0.098723 -0.000000 Cl\n0.741599 0.695559 0.193878 Cl\n0.741599 0.695559 0.806121 Cl\n0.238529 0.098723 -0.000000 Cl\n0.758401 0.304441 0.693878 Cl\n0.241599 0.304441 0.693878 Cl\n-0.000000 0.407897 -0.000000 Cl\n0.261471 0.901277 0.500000 Cl\n0.241599 0.304441 0.306121 Cl\n0.258401 0.695559 0.193878 Cl\n0.758401 0.304441 0.306121 Cl\n0.500000 0.592104 0.500000 Cl\n0.738529 0.901277 0.500000 Cl\n0.258401 0.695559 0.806121 Cl\n0.500000 0.992644 0.239958 O\n0.500000 0.992644 0.760042 O\n-0.000000 0.007356 0.739958 O\n-0.000000 0.007356 0.260042 O\n",
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"elements": [
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"volume": 581.6404503396332,
"volume_molar": 14.594669431896087,
"formula_full": "Tl2 Mo4 Cl14 O4",
"formula_reduced": "TlMo2Cl7O2",
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},
{
"id": "jvasp-54600",
"created_at": "2022-09-04T14:38:31.064629Z",
"updated_at": "2022-09-04T14:38:31.064656Z",
"structure_string": "Cu2 Sb2 Mo4 O16\n1.0\n-4.915130 0.000339 -0.000047\n-0.000367 -5.596019 0.001571\n2.457375 2.098667 10.769922\nCu Sb Mo O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.499999 -0.000000 0.500000 Cu\n0.198293 0.749998 -0.000002 Sb\n0.801707 0.250002 0.000002 Sb\n0.605366 0.719772 0.725428 Mo\n0.879922 0.780230 0.274566 Mo\n0.394633 0.280227 0.274571 Mo\n0.120077 0.219770 0.725434 Mo\n0.211730 0.210800 0.579182 O\n0.433315 0.512427 0.792778 O\n0.632534 0.289198 0.420818 O\n0.367465 0.710802 0.579181 O\n0.120377 0.460298 0.322652 O\n0.962245 0.620507 0.104842 O\n0.566685 0.487572 0.207222 O\n0.142600 0.120513 0.104842 O\n0.879622 0.539701 0.677348 O\n0.037755 0.379492 0.895157 O\n0.640542 0.987574 0.207225 O\n0.788269 0.789199 0.420818 O\n0.359457 0.012425 0.792774 O\n0.202269 0.960296 0.322650 O\n0.797731 0.039704 0.677350 O\n0.857399 0.879487 0.895157 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.663393162039869,
"density_atomic": 0.08101429937490578,
"volume": 296.2439987160342,
"volume_molar": 7.433429414888405,
"formula_full": "Cu2 Sb2 Mo4 O16",
"formula_reduced": "CuSb(MoO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 15
},
{
"id": "jvasp-112834",
"created_at": "2022-09-04T14:38:44.220185Z",
"updated_at": "2022-09-04T14:38:44.220200Z",
"structure_string": "Li5 Fe5 Cu2 O12\n1.0\n5.032818 -0.047152 0.331781\n-2.336519 4.457820 0.331781\n0.097385 0.159304 9.504516\nLi Fe Cu O\n5 5 2 12\ndirect\n0.834741 0.666468 0.258446 Li\n0.682140 0.858181 0.739216 Li\n0.333531 0.165259 0.741554 Li\n0.141818 0.317859 0.260785 Li\n0.081109 0.918889 0.500000 Li\n0.922410 0.077590 -0.000000 Fe\n-0.008004 0.515812 0.741220 Fe\n0.484187 0.008003 0.258780 Fe\n0.583217 0.416783 -0.000000 Fe\n0.419467 0.580531 0.500000 Fe\n0.252467 0.747533 -0.000000 Cu\n0.750661 0.249339 0.500000 Cu\n0.203615 0.043458 0.123953 O\n0.075013 0.249071 0.612336 O\n0.750928 0.924986 0.387665 O\n0.845176 0.326719 0.129686 O\n0.673281 0.154824 0.870314 O\n0.697952 0.539509 0.622844 O\n0.460490 0.302047 0.377156 O\n0.581097 0.744269 0.111049 O\n0.255730 0.418902 0.888951 O\n0.352095 0.829672 0.629529 O\n0.170327 0.647903 0.370471 O\n0.956541 0.796384 0.876048 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.11339186085325795,
"volume": 211.65540294870678,
"volume_molar": 5.310910954881797,
"formula_full": "Li5 Fe5 Cu2 O12",
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{
"id": "jvasp-44636",
"created_at": "2022-09-04T14:38:34.307182Z",
"updated_at": "2022-09-04T14:38:34.307210Z",
"structure_string": "Ti2 Mn6 O16\n1.0\n2.853628 -4.942630 -0.000000\n2.853628 4.942630 -0.000000\n-0.000000 0.000000 8.967880\nTi Mn O\n2 6 16\ndirect\n0.666667 0.333333 0.504722 Ti\n0.333333 0.666667 0.004722 Ti\n0.335894 0.167947 0.786684 Mn\n0.832054 0.664106 0.786684 Mn\n0.832054 0.167947 0.786684 Mn\n0.167947 0.832054 0.286684 Mn\n0.167947 0.335894 0.286684 Mn\n0.664106 0.832054 0.286684 Mn\n0.165259 0.330518 0.899441 O\n0.333333 0.666667 0.397228 O\n0.481102 0.962204 0.166442 O\n0.037796 0.518898 0.166442 O\n0.834741 0.165259 0.399441 O\n0.165259 0.834741 0.899441 O\n0.962204 0.481102 0.666442 O\n0.000000 0.000000 0.682508 O\n0.834741 0.669482 0.399441 O\n0.000000 0.000000 0.182508 O\n0.481102 0.518898 0.166442 O\n0.666667 0.333333 0.897228 O\n0.518898 0.481102 0.666442 O\n0.330518 0.165259 0.399441 O\n0.518898 0.037796 0.666442 O\n0.669482 0.834741 0.899441 O\n",
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"elements": [
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"volume": 252.97362409580825,
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"formula_full": "Ti2 Mn6 O16",
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"formula_anonymous": "AB3C8",
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"spacegroup": 186
},
{
"id": "jvasp-112787",
"created_at": "2022-09-04T14:38:44.201816Z",
"updated_at": "2022-09-04T14:38:44.201843Z",
"structure_string": "Ba4 Mn2 Ni2 Cl2 F14\n1.0\n5.862556 0.000000 0.000000\n-0.000000 7.358345 2.152924\n-0.000000 0.012015 8.940619\nBa Mn Ni Cl F\n4 2 2 2 14\ndirect\n0.250000 0.700565 0.070756 Ba\n0.750000 0.299436 0.929243 Ba\n0.750000 0.328405 0.410086 Ba\n0.250000 0.671596 0.589914 Ba\n0.250000 0.170187 0.732837 Mn\n0.750000 0.829815 0.267162 Mn\n0.750000 0.810133 0.826485 Ni\n0.250000 0.189868 0.173515 Ni\n0.250000 0.121695 0.459422 Cl\n0.750000 0.878306 0.540577 Cl\n0.998416 0.362754 0.653191 F\n0.501584 0.362754 0.653191 F\n0.750000 0.746975 0.065807 F\n-0.000917 0.010594 0.170500 F\n0.498416 0.637247 0.346808 F\n0.500917 0.010594 0.170500 F\n0.499083 0.989408 0.829499 F\n0.000917 0.989408 0.829499 F\n0.994278 0.622051 0.842189 F\n0.494277 0.377950 0.157811 F\n0.250000 0.253026 0.934192 F\n0.001584 0.637247 0.346808 F\n0.505723 0.622051 0.842189 F\n0.005723 0.377950 0.157811 F\n",
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"elements": [
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],
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"density_atomic": 0.06225113843305982,
"volume": 385.53511797712406,
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"formula_full": "Ba4 Mn2 Ni2 Cl2 F14",
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{
"id": "jvasp-57607",
"created_at": "2022-09-04T14:38:34.468518Z",
"updated_at": "2022-09-04T14:38:34.468544Z",
"structure_string": "Sn8 O16\n1.0\n5.145063 0.000000 0.000000\n-0.000000 5.227541 0.000000\n0.000000 0.000000 10.128672\nSn O\n8 16\ndirect\n0.771077 0.469273 0.117958 Sn\n0.728922 0.469273 0.617958 Sn\n0.271077 0.030727 0.117958 Sn\n0.228923 0.530727 0.882042 Sn\n0.771077 0.969272 0.382042 Sn\n0.728922 0.969272 0.882042 Sn\n0.271077 0.530727 0.382042 Sn\n0.228923 0.030727 0.617958 Sn\n0.494575 0.259478 0.977257 O\n0.505425 0.740522 0.022743 O\n0.361677 0.371012 0.708531 O\n0.505425 0.240522 0.477257 O\n0.138323 0.871012 0.291469 O\n0.005425 0.259478 0.477257 O\n0.861677 0.128988 0.708531 O\n0.638322 0.128988 0.208531 O\n0.138323 0.371012 0.208531 O\n0.638322 0.628988 0.291469 O\n0.994574 0.740522 0.522743 O\n0.005425 0.759478 0.022743 O\n0.994574 0.240522 0.977257 O\n0.861677 0.628988 0.791469 O\n0.361677 0.871012 0.791469 O\n0.494575 0.759478 0.522743 O\n",
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"elements": [
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"formula_full": "Sn8 O16",
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"spacegroup": 61
},
{
"id": "jvasp-119542",
"created_at": "2022-09-04T14:38:35.213445Z",
"updated_at": "2022-09-04T14:38:35.213471Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08106694089163366,
"volume": 296.05163012234584,
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"formula_full": "Li4 Cr2 P4 O14",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 4
},
{
"id": "jvasp-118994",
"created_at": "2022-09-04T14:38:31.964268Z",
"updated_at": "2022-09-04T14:38:31.964294Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n6.186579 -0.036668 4.261594\n5.548645 2.736355 4.261594\n-0.033786 -0.007773 11.535178\nLi Mn Co O\n7 2 3 12\ndirect\n0.668697 0.668701 0.741755 Li\n0.000305 0.000306 0.257582 Li\n0.349408 0.349411 0.732878 Li\n0.651819 0.651821 0.274194 Li\n0.005342 0.005344 0.733558 Li\n0.326641 0.326642 0.257596 Li\n0.002136 0.002137 0.504135 Li\n-0.000493 -0.000493 0.000204 Mn\n0.339641 0.339643 0.496248 Mn\n0.332751 0.332754 0.999583 Co\n0.662917 0.662919 0.501242 Co\n0.666334 0.666335 0.000481 Co\n0.174047 0.174049 0.609149 O\n0.495025 0.495029 0.889878 O\n0.827424 0.827427 0.388903 O\n0.158653 0.158655 0.891098 O\n0.488714 0.488716 0.379058 O\n0.823968 0.823972 0.894725 O\n0.167154 0.167155 0.387684 O\n0.831574 0.831577 0.613186 O\n0.174896 0.174896 0.105526 O\n0.508992 0.508995 0.620917 O\n0.840242 0.840244 0.109167 O\n0.503788 0.503789 0.111253 O\n",
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"elements": [
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"density_atomic": 0.12118603922703536,
"volume": 198.0426140921837,
"volume_molar": 4.969335410589541,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 8
},
{
"id": "jvasp-111830",
"created_at": "2022-09-04T14:38:38.985219Z",
"updated_at": "2022-09-04T14:38:38.985246Z",
"structure_string": "Ba2 Pb2 S4 O16\n1.0\n5.481282 0.000000 0.000000\n0.000000 7.022145 0.000000\n0.000000 0.000000 8.691326\nBa Pb S O\n2 2 4 16\ndirect\n0.500000 0.414745 0.325106 Ba\n0.500000 0.585254 0.825106 Ba\n0.000000 0.094563 0.683075 Pb\n0.000000 0.905436 0.183075 Pb\n0.500000 0.067758 0.932354 S\n0.500000 0.932242 0.432354 S\n0.000000 0.438528 0.067167 S\n0.000000 0.561471 0.567167 S\n0.500000 0.810311 0.568584 O\n0.500000 0.189688 0.068584 O\n0.000000 0.711433 0.687557 O\n0.000000 0.288567 0.187557 O\n0.500000 0.818910 0.287587 O\n0.500000 0.181089 0.787588 O\n0.722295 0.057716 0.430922 O\n0.781927 0.436197 0.588394 O\n0.218072 0.436197 0.588394 O\n0.781927 0.563802 0.088394 O\n0.000000 0.359587 0.909941 O\n0.218072 0.563802 0.088394 O\n0.277705 0.057716 0.430922 O\n0.722295 0.942283 0.930922 O\n0.277705 0.942283 0.930922 O\n0.000000 0.640412 0.409941 O\n",
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],
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"density": 5.32762966022907,
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"volume": 334.53224045551275,
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"formula_full": "Ba2 Pb2 S4 O16",
"formula_reduced": "BaPb(SO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 26
},
{
"id": "jvasp-46711",
"created_at": "2022-09-04T14:38:34.297124Z",
"updated_at": "2022-09-04T14:38:34.297138Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n-4.578554 0.000000 0.000000\n-2.289277 4.369061 -0.127696\n0.000000 -1.773871 -13.197176\nLi Mn P O\n2 2 4 16\ndirect\n0.943849 0.000000 0.750000 Li\n0.056150 0.000000 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.685204 0.677262 0.115180 P\n0.637534 0.677262 0.615181 P\n0.362465 0.322738 0.384820 P\n0.314796 0.322738 0.884820 P\n0.220578 0.215804 0.470935 O\n0.038360 0.656239 0.919883 O\n0.305402 0.656239 0.419883 O\n0.563618 0.215804 0.970935 O\n0.478744 0.306627 0.785351 O\n0.746959 0.118063 0.380322 O\n0.253040 0.881937 0.619678 O\n0.961639 0.343761 0.080118 O\n0.436382 0.784196 0.029066 O\n0.694598 0.343761 0.580118 O\n0.214628 0.306627 0.285350 O\n0.779422 0.784196 0.529066 O\n0.785372 0.693373 0.714650 O\n0.865023 0.881937 0.119678 O\n0.521256 0.693373 0.214650 O\n0.134977 0.118064 0.880322 O\n",
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.09055469815977193,
"volume": 265.0331842270087,
"volume_molar": 6.6502797561919085,
"formula_full": "Li2 Mn2 P4 O16",
"formula_reduced": "LiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.8998380201149425,
"spacegroup": 15
},
{
"id": "jvasp-112099",
"created_at": "2022-09-04T14:38:44.666141Z",
"updated_at": "2022-09-04T14:38:44.666170Z",
"structure_string": "H9 C13 S1 N1\n1.0\n3.576739 0.399095 -0.778507\n-1.124506 5.629725 0.228447\n-0.557361 0.301893 11.188456\nH C S N\n9 13 1 1\ndirect\n0.968465 0.085995 0.845197 H\n0.927548 0.127794 0.411808 H\n0.250964 0.279473 0.014523 H\n0.136553 0.800371 0.583768 H\n0.354521 0.859505 0.222654 H\n0.398511 0.803890 0.807434 H\n0.522729 0.791139 0.449293 H\n0.708564 0.082838 0.620381 H\n0.747525 0.191075 0.185985 H\n0.690499 0.322736 0.242695 C\n0.862866 0.241545 0.660196 C\n0.790654 0.285770 0.371314 C\n0.008088 0.243099 0.787633 C\n0.496580 0.602163 0.054346 C\n0.548240 0.534497 0.188028 C\n0.095708 0.642588 0.640723 C\n0.748132 0.457342 0.448215 C\n0.199851 0.446198 0.843178 C\n0.483486 0.700481 0.264703 C\n0.578831 0.661220 0.391698 C\n0.246632 0.646590 0.767384 C\n0.899855 0.442884 0.583687 C\n0.665712 0.871061 0.017263 S\n0.322786 0.436655 0.974021 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"N"
],
"chemical_system": "C-H-N-S",
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"volume_molar": 5.716933685982119,
"formula_full": "H9 C13 S1 N1",
"formula_reduced": "H9C13SN",
"formula_anonymous": "ABC9D13",
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"spacegroup": 1
}
]
}