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{
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{
"id": "jvasp-86570",
"created_at": "2022-09-04T14:35:45.891264Z",
"updated_at": "2022-09-04T14:35:45.891291Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.445117 0.000000 0.000000\n0.000000 5.753711 0.000000\n0.000000 0.000000 9.457348\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245854 0.000000 0.129959 Re\n0.745854 0.500000 0.870041 Re\n0.710754 0.500000 0.324199 Pb\n0.210753 0.000000 0.675802 Pb\n0.666772 0.000000 0.460672 Cl\n0.166772 0.500000 0.539328 Cl\n0.639969 0.245323 0.778082 O\n0.139969 0.745323 0.221918 O\n0.628864 0.500000 0.047444 O\n0.637131 0.000000 0.127576 O\n0.639969 0.754676 0.778082 O\n0.139969 0.254676 0.221918 O\n0.128864 0.000000 0.952556 O\n0.137131 0.500000 0.872424 O\n",
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{
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"updated_at": "2022-09-04T14:36:05.797193Z",
"structure_string": "Rh8 C16 I8 O16\n1.0\n9.216046 0.000000 -0.891367\n0.000000 9.591067 0.000000\n0.112341 0.000000 11.132634\nRh C I O\n8 16 8 16\ndirect\n0.899884 0.792630 0.690238 Rh\n0.861232 0.438003 0.628616 Rh\n0.399884 0.707370 0.190239 Rh\n0.100117 0.207370 0.309761 Rh\n0.638769 0.938003 0.871383 Rh\n0.600117 0.292630 0.809761 Rh\n0.361231 0.061997 0.128616 Rh\n0.138769 0.561997 0.371384 Rh\n0.493818 0.803658 0.858475 C\n0.928305 0.119402 0.255188 C\n0.645991 0.437663 0.916259 C\n0.730444 0.850464 0.005736 C\n0.571696 0.619403 0.244811 C\n0.145991 0.062337 0.416259 C\n0.506183 0.196343 0.141525 C\n0.071695 0.880598 0.744811 C\n0.428305 0.380598 0.755188 C\n0.354010 0.562337 0.083740 C\n0.854010 0.937663 0.583740 C\n0.269557 0.149536 0.994263 C\n0.769557 0.350464 0.494263 C\n0.993818 0.696343 0.358475 C\n0.230444 0.649536 0.505736 C\n0.006182 0.303658 0.641525 C\n0.163409 0.854347 0.105283 I\n0.836591 0.145654 0.894716 I\n0.489676 0.929293 0.325343 I\n0.336591 0.354346 0.394716 I\n0.989676 0.570708 0.825342 I\n0.010324 0.429293 0.174657 I\n0.510325 0.070708 0.674657 I\n0.663409 0.645654 0.605283 I\n0.820764 0.065023 0.222292 O\n0.834436 0.028701 0.516005 O\n0.288935 0.706166 0.587796 O\n0.595210 0.281270 0.147249 O\n0.679236 0.565023 0.277707 O\n0.711065 0.293834 0.412203 O\n0.904790 0.781270 0.352750 O\n0.211065 0.206166 0.912203 O\n0.788935 0.793834 0.087796 O\n0.165564 0.971299 0.483994 O\n0.404790 0.718730 0.852750 O\n0.334436 0.471299 0.016006 O\n0.665564 0.528701 0.983994 O\n0.179236 0.934977 0.777707 O\n0.095210 0.218730 0.647249 O\n0.320764 0.434977 0.722292 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"C",
"I",
"O"
],
"chemical_system": "C-I-O-Rh",
"density": 3.854907798321263,
"density_atomic": 0.04873130933589315,
"volume": 984.9930292073129,
"volume_molar": 12.357847228135896,
"formula_full": "Rh8 C16 I8 O16",
"formula_reduced": "RhC2IO2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 14
},
{
"id": "jvasp-33121",
"created_at": "2022-09-04T14:38:35.509500Z",
"updated_at": "2022-09-04T14:38:35.509516Z",
"structure_string": "Ru2 C6 Br4 O6\n1.0\n6.250716 -0.046306 1.532111\n1.924410 5.947290 1.532111\n0.055275 0.039898 9.329919\nRu C Br O\n2 6 4 6\ndirect\n0.064221 0.064222 0.785849 Ru\n0.935779 0.935778 0.214151 Ru\n0.091445 0.717289 0.358778 C\n0.717289 0.091445 0.358778 C\n0.908555 0.282711 0.641222 C\n0.755453 0.755452 0.208412 C\n0.282711 0.908555 0.641222 C\n0.244547 0.244547 0.791588 C\n0.760288 0.239713 -0.000000 Br\n0.176912 0.176912 0.226386 Br\n0.823088 0.823088 0.773614 Br\n0.239713 0.760287 -0.000000 Br\n0.584431 0.192684 0.443494 O\n0.645105 0.645104 0.213581 O\n0.354895 0.354895 0.786419 O\n0.807316 0.415568 0.556506 O\n0.415569 0.807316 0.556506 O\n0.192684 0.584431 0.443494 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"C",
"Br",
"O"
],
"chemical_system": "Br-C-O-Ru",
"density": 3.302034875318025,
"density_atomic": 0.05188853657166129,
"volume": 346.8974303243431,
"volume_molar": 11.605917526086037,
"formula_full": "Ru2 C6 Br4 O6",
"formula_reduced": "RuC3Br2O3",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 12
},
{
"id": "jvasp-32393",
"created_at": "2022-09-04T14:37:53.093506Z",
"updated_at": "2022-09-04T14:37:53.093516Z",
"structure_string": "Ru2 C8 O8 F12\n1.0\n5.221149 0.032605 0.675638\n0.479267 8.743712 0.750646\n0.408832 -0.374453 8.245902\nRu C O F\n2 8 8 12\ndirect\n0.322336 0.536095 0.440133 Ru\n0.677664 0.463905 0.559868 Ru\n0.978068 0.702620 0.098762 C\n0.021932 0.297380 0.901238 C\n0.799906 0.624392 0.241867 C\n0.200095 0.375608 0.758134 C\n0.537419 0.233415 0.361101 C\n0.462582 0.766585 0.638899 C\n0.458514 0.923994 0.715854 C\n0.541487 0.076005 0.284147 C\n0.561031 0.629280 0.241128 O\n0.291021 0.743971 0.554382 O\n0.708979 0.256028 0.445619 O\n0.088760 0.437133 0.643287 O\n0.357141 0.328232 0.331054 O\n0.911240 0.562867 0.356713 O\n0.438970 0.370719 0.758872 O\n0.642859 0.671767 0.668946 O\n0.846917 0.760627 -0.017502 F\n0.153084 0.239372 0.017503 F\n0.645617 0.084114 0.121966 F\n0.314372 0.031720 0.642918 F\n0.170702 0.602061 0.027142 F\n0.829298 0.397939 0.972858 F\n0.090485 0.815625 0.159808 F\n0.299658 0.029989 0.298732 F\n0.700343 0.970011 0.701269 F\n0.685628 0.968279 0.357083 F\n0.354383 0.915886 0.878035 F\n0.909515 0.184375 0.840193 F\n",
"nsites": 30,
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"elements": [
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"C",
"O",
"F"
],
"chemical_system": "C-F-O-Ru",
"density": 2.894896623182805,
"density_atomic": 0.07994542018780812,
"volume": 375.256017537013,
"volume_molar": 7.532815195483069,
"formula_full": "Ru2 C8 O8 F12",
"formula_reduced": "RuC4(O2F3)2",
"formula_anonymous": "AB4C4D6",
"energy_above_hull": 3.009001079666666,
"spacegroup": 2
},
{
"id": "jvasp-25817",
"created_at": "2022-09-04T14:37:43.559975Z",
"updated_at": "2022-09-04T14:37:43.559993Z",
"structure_string": "Ru2 Cl2 O4 F12\n1.0\n0.000000 7.077273 -0.290208\n5.678055 0.000000 0.000000\n0.000000 -6.726956 -6.729292\nRu Cl O F\n2 2 4 12\ndirect\n0.500000 0.011913 0.250000 Ru\n0.499999 -0.011913 0.750000 Ru\n-0.000000 0.363063 0.250000 Cl\n-0.000001 0.636936 0.750000 Cl\n0.870529 0.505141 0.577820 O\n0.870529 0.494858 0.077820 O\n0.129470 0.505141 0.922180 O\n0.129470 0.494858 0.422180 O\n0.804867 0.012468 0.508644 F\n0.625524 0.256598 0.195230 F\n0.360987 0.784021 0.298870 F\n0.195132 0.987531 0.491356 F\n0.639013 0.784021 0.201130 F\n0.195132 0.012468 -0.008644 F\n0.360986 0.215978 0.798870 F\n0.374476 0.256598 0.304771 F\n0.804868 0.987531 0.008644 F\n0.374475 0.743402 0.804770 F\n0.625524 0.743402 0.695229 F\n0.639012 0.215978 0.701130 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ru",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-Ru",
"density": 3.3329920292156596,
"density_atomic": 0.07104735935199188,
"volume": 281.5023694394249,
"volume_molar": 8.476234465188696,
"formula_full": "Ru2 Cl2 O4 F12",
"formula_reduced": "RuCl(OF3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 13
},
{
"id": "jvasp-32634",
"created_at": "2022-09-04T14:38:14.019605Z",
"updated_at": "2022-09-04T14:38:14.019626Z",
"structure_string": "Sb2 Cl2 O4 F12\n1.0\n5.737595 0.000000 0.000000\n0.000000 7.091002 0.172594\n0.000000 0.176385 7.126359\nSb Cl O F\n2 2 4 12\ndirect\n-0.007806 0.249999 0.750000 Sb\n0.007806 0.750000 0.250000 Sb\n0.629186 0.250000 0.250000 Cl\n0.370815 0.749999 0.750000 Cl\n0.499778 0.719025 0.918715 O\n0.500223 0.219026 0.418715 O\n0.500223 0.280974 0.081284 O\n0.499778 0.780974 0.581284 O\n0.756799 0.933242 0.212009 F\n0.001220 0.789651 0.513776 F\n0.243202 0.066757 0.787990 F\n-0.001220 0.289652 0.013777 F\n0.756799 0.566757 0.287990 F\n0.243202 0.433242 0.712010 F\n0.762713 0.057695 0.789493 F\n0.001220 0.710348 -0.013777 F\n0.237288 0.557695 0.289492 F\n0.762713 0.442304 0.710507 F\n-0.001220 0.210348 0.486223 F\n0.237288 0.942304 0.210507 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.4751054610638583,
"density_atomic": 0.06902183732302768,
"volume": 289.76336730067635,
"volume_molar": 8.724978924881272,
"formula_full": "Sb2 Cl2 O4 F12",
"formula_reduced": "SbCl(OF3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 13
},
{
"id": "jvasp-33781",
"created_at": "2022-09-04T14:36:53.490297Z",
"updated_at": "2022-09-04T14:36:53.490315Z",
"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
"nsites": 24,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-H-N-Sb",
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"density_atomic": 0.05434425503819978,
"volume": 441.6290182491207,
"volume_molar": 11.081467131653389,
"formula_full": "Sb2 H8 N2 Cl12",
"formula_reduced": "SbH4NCl6",
"formula_anonymous": "ABC4D6",
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"spacegroup": 15
},
{
"id": "jvasp-33069",
"created_at": "2022-09-04T14:37:00.856163Z",
"updated_at": "2022-09-04T14:37:00.856185Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.293801418400856,
"density_atomic": 0.08564194251360233,
"volume": 513.766954702266,
"volume_molar": 7.0317657251217955,
"formula_full": "Sb4 H12 O4 F24",
"formula_reduced": "SbH3OF6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.0223364813636362,
"spacegroup": 199
},
{
"id": "jvasp-31901",
"created_at": "2022-09-04T14:38:15.703760Z",
"updated_at": "2022-09-04T14:38:15.703801Z",
"structure_string": "Sb1 I3 Br2 Cl6\n1.0\n7.146852 -0.032621 0.857734\n1.059731 7.154389 0.286108\n-0.003664 0.053322 7.707742\nSb I Br Cl\n1 3 2 6\ndirect\n0.000000 0.500000 0.500000 Sb\n0.336375 0.771364 0.825302 I\n0.000000 0.000000 0.000000 I\n0.663625 0.228636 0.174697 I\n0.513408 0.747676 0.093491 Br\n0.486593 0.252324 0.906509 Br\n0.840421 0.218313 0.500056 Cl\n0.903117 0.526845 0.805713 Cl\n0.159579 0.781687 0.499943 Cl\n0.288695 0.298892 0.557616 Cl\n0.711305 0.701108 0.442384 Cl\n0.096884 0.473155 0.194286 Cl\n",
"nsites": 12,
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"elements": [
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"I",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-I-Sb",
"density": 3.6846031928329035,
"density_atomic": 0.030430922114089123,
"volume": 394.3357337319777,
"volume_molar": 19.789544126932082,
"formula_full": "Sb1 I3 Br2 Cl6",
"formula_reduced": "SbI3(BrCl3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
},
{
"id": "jvasp-98083",
"created_at": "2022-09-04T14:35:42.627827Z",
"updated_at": "2022-09-04T14:35:42.627838Z",
"structure_string": "Sb4 I4 Cl8 F24\n1.0\n7.809982 -0.002994 -0.000000\n-0.913610 7.756362 0.000000\n0.000000 0.000000 13.033347\nSb I Cl F\n4 4 8 24\ndirect\n0.300208 0.699792 0.559946 Sb\n0.199792 0.800208 0.059946 Sb\n0.800208 0.199792 0.940055 Sb\n0.699792 0.300208 0.440054 Sb\n0.336494 0.163506 0.750000 I\n0.663506 0.836494 0.250000 I\n0.836494 0.663506 0.750000 I\n0.163506 0.336494 0.250000 I\n0.793681 0.880248 0.634952 Cl\n0.293681 0.380248 0.865048 Cl\n0.380248 0.293682 0.134952 Cl\n0.706318 0.619752 0.134952 Cl\n0.880248 0.793682 0.365048 Cl\n0.619752 0.706319 0.865048 Cl\n0.119752 0.206319 0.634952 Cl\n0.206319 0.119752 0.365048 Cl\n0.526816 0.205685 0.534155 F\n0.473183 0.794315 0.465845 F\n0.294315 0.973183 0.965845 F\n0.145897 0.854103 0.509767 F\n0.876758 0.382384 0.339704 F\n0.882383 0.376759 0.839704 F\n0.794315 0.473184 0.534155 F\n0.623241 0.117617 0.839704 F\n0.382384 0.876759 0.660297 F\n0.645897 0.354103 -0.009767 F\n0.973183 0.294315 0.034155 F\n0.617616 0.123242 0.339704 F\n0.705685 0.026817 0.034155 F\n0.376758 0.882384 0.160297 F\n0.551508 0.448492 0.378311 F\n0.448492 0.551508 0.621689 F\n0.854103 0.145898 0.490234 F\n0.026816 0.705685 0.965845 F\n0.205685 0.526816 0.465845 F\n0.948492 0.051508 0.878311 F\n0.051508 0.948492 0.121689 F\n0.117616 0.623241 0.160297 F\n0.123241 0.617616 0.660297 F\n0.354103 0.645897 0.009767 F\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.6476632444780224,
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"volume": 789.4860309337108,
"volume_molar": 11.885990015841301,
"formula_full": "Sb4 I4 Cl8 F24",
"formula_reduced": "SbI(ClF3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 64
},
{
"id": "jvasp-32420",
"created_at": "2022-09-04T14:38:06.397150Z",
"updated_at": "2022-09-04T14:38:06.397179Z",
"structure_string": "Sb2 P2 O4 F12\n1.0\n5.317889 -0.042446 1.206377\n0.752854 7.301129 0.221783\n-0.103560 0.090711 7.270997\nSb P O F\n2 2 4 12\ndirect\n0.580909 0.238869 0.749545 Sb\n0.419091 0.761130 0.250455 Sb\n0.226600 0.194427 0.168394 P\n0.773400 0.805572 0.831607 P\n0.559011 0.726457 0.968191 O\n0.784458 0.010448 0.828889 O\n0.440988 0.273542 0.031810 O\n0.215541 0.989552 0.171111 O\n0.684452 0.914145 0.244072 F\n0.315548 0.085855 0.755928 F\n0.150710 0.628195 0.219343 F\n0.849290 0.371804 0.780658 F\n0.616810 0.547490 0.304575 F\n0.236038 0.259944 0.364100 F\n0.726679 0.183295 0.495885 F\n0.026073 0.719179 0.868774 F\n0.763961 0.740056 0.635901 F\n0.383189 0.452510 0.695425 F\n0.273321 0.816705 0.504115 F\n0.973926 0.280820 0.131226 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sb",
"P",
"O",
"F"
],
"chemical_system": "F-O-P-Sb",
"density": 3.500286315322511,
"density_atomic": 0.0705644300072968,
"volume": 283.4289173445017,
"volume_molar": 8.534244178514973,
"formula_full": "Sb2 P2 O4 F12",
"formula_reduced": "SbP(OF3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.7898790295000003,
"spacegroup": 2
},
{
"id": "jvasp-111010",
"created_at": "2022-09-04T14:38:48.488080Z",
"updated_at": "2022-09-04T14:38:48.488109Z",
"structure_string": "Sb1 Pb1 Br1 O2\n1.0\n3.771619 0.012342 -5.990649\n-0.303684 3.759394 -5.990649\n-0.011347 -0.012342 7.079044\nSb Pb Br O\n1 1 1 2\ndirect\n0.328855 0.328854 -0.000000 Sb\n0.639504 0.639502 -0.000000 Pb\n0.998571 0.998568 -0.000001 Br\n0.754437 0.254436 0.499999 O\n0.254437 0.754436 0.499999 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Sb",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Sb",
"density": 7.332116051608733,
"density_atomic": 0.05007797771404421,
"volume": 99.84428741414145,
"volume_molar": 12.025527057797124,
"formula_full": "Sb1 Pb1 Br1 O2",
"formula_reduced": "SbPbBrO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.140417605,
"spacegroup": 107
}
]
}