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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=658",
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"results": [
{
"id": "jvasp-97668",
"created_at": "2022-09-04T14:36:04.979486Z",
"updated_at": "2022-09-04T14:36:04.979510Z",
"structure_string": "Li2 H40 C16 Br2 O8\n1.0\n6.312638 3.890178 -0.578819\n-6.312638 3.890178 0.578819\n0.226929 0.000000 11.929482\nLi H C Br O\n2 40 16 2 8\ndirect\n0.934295 0.934294 0.750000 Li\n0.065706 0.065706 0.250000 Li\n0.877130 0.365015 0.415386 H\n0.365015 0.877130 0.084614 H\n0.183163 0.898765 0.575135 H\n0.898765 0.183163 0.924865 H\n0.816837 0.101236 0.424865 H\n0.101236 0.816837 0.075135 H\n0.227042 0.787981 0.873623 H\n0.787981 0.227042 0.626377 H\n0.772959 0.212019 0.126377 H\n0.372492 0.923912 0.755692 H\n0.923912 0.372492 0.744307 H\n0.627509 0.076089 0.244308 H\n0.076089 0.627509 0.255692 H\n0.282374 0.653476 0.771250 H\n0.653476 0.282374 0.728750 H\n0.717627 0.346524 0.228750 H\n0.346524 0.717627 0.271250 H\n0.634986 0.122870 0.915386 H\n0.122870 0.634986 0.584614 H\n0.212019 0.772958 0.373623 H\n0.430403 0.234867 0.527397 H\n0.234868 0.430403 0.972603 H\n0.864469 0.701757 0.463699 H\n0.701757 0.864469 0.036300 H\n0.135532 0.298243 0.536300 H\n0.298244 0.135532 0.963699 H\n0.757715 0.540331 0.585078 H\n0.540331 0.757714 0.914921 H\n0.459669 0.242286 0.085078 H\n0.556719 0.892706 0.593438 H\n0.242286 0.459669 0.414921 H\n0.569598 0.765133 0.472603 H\n0.443282 0.107294 0.406562 H\n0.107294 0.443282 0.093438 H\n0.495386 0.629930 0.606275 H\n0.629930 0.495386 0.893725 H\n0.504614 0.370070 0.393725 H\n0.370070 0.504614 0.106275 H\n0.892706 0.556719 0.906562 H\n0.765133 0.569598 0.027397 H\n0.926321 0.252089 0.393866 C\n0.252089 0.926321 0.106134 C\n0.248963 0.780466 0.784279 C\n0.219535 0.751038 0.284279 C\n0.751038 0.219535 0.215720 C\n0.747912 0.073680 0.893866 C\n0.780466 0.248963 0.715720 C\n0.073680 0.747912 0.606134 C\n0.134919 0.306276 0.443688 C\n0.407793 0.223948 0.435451 C\n0.776052 0.592207 0.935451 C\n0.592207 0.776052 0.564549 C\n0.306276 0.134919 0.056312 C\n0.693725 0.865082 0.943687 C\n0.865082 0.693725 0.556312 C\n0.223948 0.407793 0.064549 C\n0.729231 0.729231 0.250000 Br\n0.270770 0.270770 0.750000 Br\n0.937654 0.251086 0.274053 O\n0.801558 0.835094 0.595670 O\n0.835094 0.801558 0.904330 O\n0.198443 0.164907 0.404330 O\n0.164907 0.198443 0.095670 O\n0.062346 0.748914 0.725947 O\n0.748915 0.062346 0.774053 O\n0.251086 0.937654 0.225947 O\n",
"nsites": 68,
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"elements": [
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"H",
"C",
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"O"
],
"chemical_system": "Br-C-H-Li-O",
"density": 1.51127347133743,
"density_atomic": 0.11585642638142672,
"volume": 586.9333460720421,
"volume_molar": 5.1979341570347515,
"formula_full": "Li2 H40 C16 Br2 O8",
"formula_reduced": "LiH20C8BrO4",
"formula_anonymous": "ABC4D8E20",
"energy_above_hull": 4.16607847367647,
"spacegroup": 15
},
{
"id": "jvasp-86867",
"created_at": "2022-09-04T14:36:05.304266Z",
"updated_at": "2022-09-04T14:36:05.304293Z",
"structure_string": "Nb10 Ge6\n1.0\n4.911498 0.433083 2.218033\n3.108188 7.455421 1.192664\n0.621089 0.075419 8.140956\nNb Ge\n10 6\ndirect\n0.965332 0.799078 0.258601 Nb\n0.323543 0.662660 0.874450 Nb\n0.034669 0.200922 0.741399 Nb\n0.534670 0.741398 0.200921 Nb\n0.500001 0.500000 0.500000 Nb\n0.823543 0.874450 0.662660 Nb\n0.176458 0.125550 0.337340 Nb\n0.676459 0.337339 0.125549 Nb\n0.465331 0.258601 0.799078 Nb\n0.000000 0.500000 0.500000 Nb\n0.592617 0.154044 0.446590 Ge\n0.407384 0.845955 0.553410 Ge\n0.092617 0.446590 0.154044 Ge\n0.907384 0.553410 0.845955 Ge\n0.250000 0.000147 0.999854 Ge\n0.750001 0.999853 0.000146 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Ge"
],
"chemical_system": "Ge-Nb",
"density": 8.17426982600758,
"density_atomic": 0.05770558015233016,
"volume": 277.2695458179865,
"volume_molar": 10.435976458607401,
"formula_full": "Nb10 Ge6",
"formula_reduced": "Nb5Ge3",
"formula_anonymous": "A3B5",
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{
"id": "jvasp-14224",
"created_at": "2022-09-04T14:36:05.423477Z",
"updated_at": "2022-09-04T14:36:05.423493Z",
"structure_string": "Rb2 Te12\n1.0\n6.689890 -0.108697 -1.723258\n-3.055845 6.179616 -0.458497\n-0.025734 -0.016009 12.476417\nRb Te\n2 12\ndirect\n0.873793 0.623794 0.250000 Rb\n0.126206 0.376206 0.750000 Rb\n0.156330 0.228401 0.349964 Te\n0.378436 0.806367 0.150036 Te\n0.537004 0.760067 0.406989 Te\n0.853078 0.130015 0.093011 Te\n0.462996 0.239933 0.593011 Te\n0.146922 0.869985 0.906989 Te\n0.816122 0.223586 0.442620 Te\n0.280966 0.373503 0.057379 Te\n0.183878 0.776414 0.557379 Te\n0.719034 0.626497 0.942621 Te\n0.621563 0.193634 0.849964 Te\n0.843669 0.771599 0.650036 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.528705997164173,
"density_atomic": 0.027384718377265964,
"volume": 511.23403232155977,
"volume_molar": 21.990880742448727,
"formula_full": "Rb2 Te12",
"formula_reduced": "RbTe6",
"formula_anonymous": "AB6",
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"spacegroup": 15
},
{
"id": "jvasp-15271",
"created_at": "2022-09-04T14:36:05.618069Z",
"updated_at": "2022-09-04T14:36:05.618094Z",
"structure_string": "K2 Fe2 S4\n1.0\n5.038978 0.009708 -1.070246\n-1.964221 5.495175 -2.866792\n0.036191 -0.009038 6.501708\nK Fe S\n2 2 4\ndirect\n0.750000 0.641874 0.358125 K\n0.250000 0.358125 0.641874 K\n0.250000 -0.000267 0.000267 Fe\n0.750000 0.000268 -0.000268 Fe\n0.401286 0.916826 0.698169 S\n0.098714 0.301831 0.083173 S\n0.901286 0.698169 0.916827 S\n0.598714 0.083173 0.301831 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.931405201193115,
"density_atomic": 0.044390440764808865,
"volume": 180.21898098254772,
"volume_molar": 13.56630088875832,
"formula_full": "K2 Fe2 S4",
"formula_reduced": "KFeS2",
"formula_anonymous": "ABC2",
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"spacegroup": 15
},
{
"id": "jvasp-43550",
"created_at": "2022-09-04T14:36:05.993955Z",
"updated_at": "2022-09-04T14:36:05.993971Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n-2.852803 3.330538 2.344166\n-1.426534 5.921940 -4.875823\n-2.982429 -3.342934 -2.353019\nLi Ti Ni O\n4 2 4 10\ndirect\n0.903734 0.192534 0.499997 Li\n0.099457 0.801078 0.499997 Li\n0.600545 0.798918 0.000001 Li\n0.796274 0.407456 0.000001 Li\n0.702535 0.594929 0.499997 Ti\n0.997465 0.005068 0.000000 Ti\n0.198455 0.603102 -0.000003 Ni\n0.399732 0.200526 0.000000 Ni\n0.300267 0.399482 0.499998 Ni\n0.501546 0.996904 0.500001 Ni\n0.547370 0.410650 0.254200 O\n0.849998 0.800000 0.749997 O\n0.658009 0.189352 0.754193 O\n0.459146 0.597695 0.735792 O\n0.943159 0.597696 0.264199 O\n0.041993 0.410650 0.745806 O\n0.240854 0.002305 0.764208 O\n0.350000 0.800000 0.250001 O\n0.756839 0.002303 0.235797 O\n0.152627 0.189350 0.245797 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.887410348666169,
"density_atomic": 0.11358142651844788,
"volume": 176.0851277629587,
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"formula_full": "Li4 Ti2 Ni4 O10",
"formula_reduced": "Li2TiNi2O5",
"formula_anonymous": "AB2C2D5",
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{
"id": "jvasp-15562",
"created_at": "2022-09-04T14:36:06.106538Z",
"updated_at": "2022-09-04T14:36:06.106548Z",
"structure_string": "Rb2 Fe2 S4\n1.0\n5.229002 -0.003410 -1.051171\n-1.968447 5.671173 -3.034273\n-0.010024 -0.024738 6.726299\nRb Fe S\n2 2 4\ndirect\n0.750000 0.644346 0.355654 Rb\n0.250000 0.355653 0.644346 Rb\n0.249999 0.999383 0.000617 Fe\n0.750000 0.000616 0.999383 Fe\n0.407061 0.919979 0.711704 S\n0.092938 0.288296 0.080020 S\n0.907062 0.711703 0.919980 S\n0.592938 0.080020 0.288297 S\n",
"nsites": 8,
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"density": 3.430034299594002,
"density_atomic": 0.04021781122710831,
"volume": 198.91684196398288,
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"formula_full": "Rb2 Fe2 S4",
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"formula_anonymous": "ABC2",
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"spacegroup": 15
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{
"id": "jvasp-97421",
"created_at": "2022-09-04T14:36:06.289818Z",
"updated_at": "2022-09-04T14:36:06.289830Z",
"structure_string": "Cu2 C8 O8\n1.0\n5.203732 -0.053357 1.917569\n1.834331 6.458236 1.796508\n-0.112537 0.653110 6.918222\nCu C O\n2 8 8\ndirect\n0.749999 0.110533 0.889467 Cu\n0.249999 0.889467 0.110534 Cu\n0.370641 0.976554 0.647752 C\n0.099158 0.549934 0.072404 C\n0.129358 0.352248 0.023446 C\n0.599158 0.072404 0.549934 C\n0.900841 0.450066 0.927597 C\n0.400841 0.927597 0.450067 C\n0.629358 0.023446 0.352248 C\n0.870641 0.647752 0.976554 C\n0.702301 0.821591 0.947485 O\n0.202301 0.947485 0.821591 O\n0.776008 0.402300 0.836206 O\n0.223991 0.597701 0.163794 O\n0.723991 0.163794 0.597701 O\n0.797698 0.052515 0.178409 O\n0.297698 0.178409 0.052515 O\n0.276008 0.836206 0.402300 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "C-Cu-O",
"density": 2.5268773522806858,
"density_atomic": 0.07799858071897496,
"volume": 230.7734299019249,
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"formula_full": "Cu2 C8 O8",
"formula_reduced": "Cu(CO)4",
"formula_anonymous": "AB4C4",
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"spacegroup": 15
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{
"id": "jvasp-98487",
"created_at": "2022-09-04T14:36:06.451506Z",
"updated_at": "2022-09-04T14:36:06.451525Z",
"structure_string": "Ag8 P4 S14\n1.0\n6.277961 0.001224 -0.879470\n-3.036002 5.544963 -0.471534\n0.089089 -0.056535 15.931208\nAg P S\n8 4 14\ndirect\n0.204834 0.036709 0.662070 Ag\n0.795165 0.963289 0.337931 Ag\n0.125359 0.457235 0.162070 Ag\n0.193988 0.178472 0.949526 Ag\n0.728948 0.244462 0.550475 Ag\n0.806011 0.821526 0.050475 Ag\n0.271052 0.755536 0.449526 Ag\n0.874640 0.542763 0.837931 Ag\n0.563803 0.929118 0.857215 P\n0.428096 0.293411 0.357215 P\n0.436196 0.070880 0.142785 P\n0.571904 0.706587 0.642785 P\n0.469052 0.377170 0.101004 S\n0.223833 0.631951 0.601004 S\n0.530948 0.622828 0.898996 S\n0.388207 0.585950 0.323386 S\n0.250299 0.000299 0.250000 S\n0.611792 0.414048 0.676614 S\n0.182381 0.762558 0.060504 S\n0.202054 0.121876 0.439496 S\n0.817618 0.237440 0.939496 S\n0.762564 0.064821 0.176614 S\n0.749700 -0.000301 0.750000 S\n0.776166 0.368047 0.398996 S\n0.237435 0.935177 0.823386 S\n0.797945 0.878122 0.560504 S\n",
"nsites": 26,
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],
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"volume": 554.7575532624938,
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"formula_full": "Ag8 P4 S14",
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{
"id": "jvasp-42943",
"created_at": "2022-09-04T14:36:06.959185Z",
"updated_at": "2022-09-04T14:36:06.959218Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n-0.000000 7.663398 0.000000\n-12.150897 3.831699 -0.103170\n-0.205393 0.000000 8.165693\nBa Ca I\n2 4 12\ndirect\n0.780958 -0.000000 0.750000 Ba\n0.219042 -0.000000 0.250000 Ba\n0.407456 0.658799 0.844833 Ca\n0.933746 0.658799 0.344833 Ca\n0.066254 0.341201 0.655166 Ca\n0.592545 0.341201 0.155167 Ca\n0.823854 0.216321 0.460804 I\n0.959827 0.216321 0.960804 I\n0.196557 0.423735 0.318456 I\n0.379708 0.423735 0.818456 I\n0.620292 0.576264 0.181544 I\n0.176146 0.783680 0.539196 I\n0.040173 0.783680 0.039196 I\n0.348026 0.127789 0.588462 I\n0.651974 0.872211 0.411538 I\n0.475815 0.872211 0.911538 I\n0.803443 0.576264 0.681543 I\n0.524185 0.127789 0.088462 I\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.02366775115828995,
"volume": 760.5285301343578,
"volume_molar": 25.44449922480558,
"formula_full": "Ba2 Ca4 I12",
"formula_reduced": "BaCa2I6",
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"spacegroup": 15
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{
"id": "jvasp-98791",
"created_at": "2022-09-04T14:36:07.735863Z",
"updated_at": "2022-09-04T14:36:07.735879Z",
"structure_string": "Te2 C8 Cl4 F12\n1.0\n6.912290 0.032679 -1.330658\n-1.038431 6.833922 -1.330658\n0.041449 0.048454 8.952861\nTe C Cl F\n2 8 4 12\ndirect\n0.428496 0.571504 0.750000 Te\n0.571504 0.428496 0.250000 Te\n0.571088 0.977752 0.702581 C\n0.153764 0.586662 0.817205 C\n0.413337 0.846236 0.682794 C\n0.977753 0.571088 0.202581 C\n0.428912 0.022247 0.297419 C\n0.846237 0.413337 0.182794 C\n0.022247 0.428911 0.797419 C\n0.586663 0.153763 0.317205 C\n0.241069 0.416413 0.475820 Cl\n0.758931 0.583586 0.524179 Cl\n0.583587 0.758931 0.024179 Cl\n0.416413 0.241068 0.975820 Cl\n0.144362 0.567573 0.151672 F\n0.748594 0.959234 0.773936 F\n0.251406 0.040765 0.226063 F\n0.040766 0.251406 0.726063 F\n0.959235 0.748594 0.273937 F\n0.880051 0.237725 0.109360 F\n0.432427 0.855638 0.348328 F\n0.567573 0.144361 0.651671 F\n0.237725 0.880051 0.609360 F\n0.762275 0.119949 0.390639 F\n0.855639 0.432426 0.848328 F\n0.119949 0.762274 0.890639 F\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.8232926449856466,
"density_atomic": 0.06130524575354564,
"volume": 424.10726325970677,
"volume_molar": 9.823206294955117,
"formula_full": "Te2 C8 Cl4 F12",
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"formula_anonymous": "AB2C4D6",
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{
"id": "jvasp-98626",
"created_at": "2022-09-04T14:36:09.267655Z",
"updated_at": "2022-09-04T14:36:09.267676Z",
"structure_string": "Ca2 H24 I4 O28\n1.0\n8.672033 2.765854 -5.028183\n-8.672033 2.765854 5.028183\n-0.040495 0.000000 11.356444\nCa H I O\n2 24 4 28\ndirect\n0.567727 0.567727 0.750000 Ca\n0.432272 0.432272 0.250000 Ca\n0.956199 0.888677 0.155070 H\n0.111321 0.043800 0.655070 H\n0.043800 0.111322 0.844929 H\n0.621828 0.784418 0.350149 H\n0.784418 0.621828 0.149851 H\n0.378170 0.215581 0.649851 H\n0.215580 0.378171 0.850148 H\n0.355623 0.119393 0.171281 H\n0.119393 0.355623 0.328719 H\n0.644375 0.880606 0.828719 H\n0.880606 0.644376 0.671280 H\n0.281369 0.211243 0.035669 H\n0.211243 0.281369 0.464331 H\n0.718630 0.788756 0.964331 H\n0.788755 0.718630 0.535668 H\n0.852362 0.516043 0.483301 H\n0.516043 0.852362 0.016698 H\n0.147636 0.483956 0.516698 H\n0.483955 0.147637 0.983301 H\n0.159751 0.643204 0.690166 H\n0.643204 0.159751 0.809833 H\n0.840247 0.356795 0.309833 H\n0.356795 0.840248 0.190167 H\n0.888677 0.956199 0.344929 H\n0.415150 0.059410 0.521834 I\n0.059410 0.415151 0.978165 I\n0.940589 0.584848 0.021835 I\n0.584848 0.940589 0.478165 I\n0.775523 0.715525 0.138972 O\n0.284474 0.224476 0.638971 O\n0.224476 0.284474 0.861028 O\n0.297209 0.172207 0.137306 O\n0.172207 0.297209 0.362694 O\n0.702789 0.827792 0.862693 O\n0.827791 0.702790 0.637306 O\n0.362418 0.936713 0.385658 O\n0.936713 0.362418 0.114342 O\n0.637580 0.063286 0.614342 O\n0.063285 0.637581 0.885657 O\n0.685151 0.402268 0.420754 O\n0.402268 0.685151 0.079246 O\n0.597730 0.314848 0.920753 O\n0.120836 0.704091 0.597103 O\n0.704091 0.120837 0.902896 O\n0.879162 0.295908 0.402896 O\n0.295908 0.879162 0.097103 O\n0.522223 0.183058 0.665536 O\n0.183057 0.522223 0.834464 O\n0.477776 0.816941 0.334464 O\n0.816941 0.477776 0.165536 O\n0.203094 0.038336 0.406469 O\n0.038336 0.203094 0.093531 O\n0.796904 0.961663 0.593530 O\n0.961662 0.796905 0.906469 O\n0.314847 0.597731 0.579246 O\n0.715525 0.775523 0.361028 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
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"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 3.237500304954873,
"density_atomic": 0.1066852309908149,
"volume": 543.6553819243596,
"volume_molar": 5.644774542896643,
"formula_full": "Ca2 H24 I4 O28",
"formula_reduced": "CaH12(IO7)2",
"formula_anonymous": "AB2C12D14",
"energy_above_hull": 2.7826959300000005,
"spacegroup": 15
},
{
"id": "jvasp-88039",
"created_at": "2022-09-04T14:36:09.588193Z",
"updated_at": "2022-09-04T14:36:09.588213Z",
"structure_string": "Ba8 Mn4 O12\n1.0\n5.853826 0.000000 0.366467\n2.926913 5.814014 0.183233\n-0.037024 0.000000 12.799326\nBa Mn O\n8 4 12\ndirect\n0.212634 0.590330 0.250971 Ba\n0.674277 0.590342 0.053412 Ba\n0.264621 0.409657 0.553412 Ba\n0.583060 0.790200 0.476953 Ba\n0.103983 0.790213 0.827431 Ba\n0.894196 0.209786 0.327431 Ba\n0.373261 0.209799 0.976953 Ba\n0.802965 0.409669 0.750971 Ba\n0.513192 0.006561 0.738160 Mn\n0.957513 0.006549 0.566223 Mn\n0.519751 0.993438 0.238160 Mn\n0.964061 0.993450 0.066223 Mn\n0.722305 0.655996 0.269226 O\n0.098941 0.656008 0.035158 O\n0.754949 0.343992 0.535158 O\n0.369430 0.197477 0.365952 O\n0.636183 0.204878 0.152191 O\n0.107830 0.802506 0.438431 O\n0.910337 0.197494 0.938432 O\n0.242153 0.992944 0.152193 O\n0.235098 0.007056 0.652193 O\n0.378302 0.344004 0.769226 O\n0.566907 0.802522 0.865952 O\n0.841062 0.795121 0.652191 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.756363791469302,
"density_atomic": 0.05508452639708708,
"volume": 435.6940427696795,
"volume_molar": 10.932545224385294,
"formula_full": "Ba8 Mn4 O12",
"formula_reduced": "Ba2MnO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.6356249468965514,
"spacegroup": 15
}
]
}