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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4597",
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{
"id": "jvasp-85163",
"created_at": "2022-09-04T14:37:17.602068Z",
"updated_at": "2022-09-04T14:37:17.602090Z",
"structure_string": "Ce2 Tl2 Zn2\n1.0\n4.836590 0.000000 0.000000\n-2.418295 4.188049 0.000000\n0.000000 0.000000 7.104623\nCe Tl Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333331 0.666660 0.250000 Tl\n0.666670 0.333340 0.750000 Tl\n0.333342 0.666682 0.750000 Zn\n0.666659 0.333318 0.250000 Zn\n",
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{
"id": "jvasp-9403",
"created_at": "2022-09-04T14:37:06.456492Z",
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"structure_string": "K4 Sb2 F10\n1.0\n5.736147 0.000000 -2.623291\n-0.000000 6.557540 -0.000000\n-0.131457 -0.000000 7.295592\nK Sb F\n4 2 10\ndirect\n0.755670 0.750000 0.511341 K\n0.244329 0.250000 0.488659 K\n0.556219 0.250000 0.112436 K\n0.443781 0.750000 0.887564 K\n0.087921 0.750000 0.175843 Sb\n0.912079 0.250000 0.824157 Sb\n0.355952 0.530078 0.234160 F\n0.121793 0.469922 0.765840 F\n0.644048 0.030078 0.765840 F\n0.878207 0.969922 0.234160 F\n0.644048 0.469922 0.765840 F\n0.878207 0.530078 0.234160 F\n0.761384 0.250000 0.522769 F\n0.238615 0.750000 0.477231 F\n0.121793 0.030078 0.765840 F\n0.355952 0.969922 0.234160 F\n",
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"volume": 272.1624233897131,
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"formula_full": "K4 Sb2 F10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-13112",
"created_at": "2022-09-04T14:37:07.375093Z",
"updated_at": "2022-09-04T14:37:07.375121Z",
"structure_string": "Ca8 Pb4\n1.0\n5.144765 0.000000 0.000000\n0.000000 7.755039 0.000000\n0.000000 0.000000 9.564276\nCa Pb\n8 4\ndirect\n0.749999 0.334161 0.072517 Ca\n0.250000 0.665839 0.927483 Ca\n0.749999 0.834162 0.427483 Ca\n0.250000 0.165839 0.572517 Ca\n0.749999 0.479843 0.691833 Ca\n0.250000 0.520157 0.308168 Ca\n0.749999 0.979843 0.808168 Ca\n0.250000 0.020157 0.191832 Ca\n0.749999 0.753907 0.104392 Pb\n0.250000 0.246093 0.895608 Pb\n0.749999 0.253907 0.395608 Pb\n0.250000 0.746093 0.604392 Pb\n",
"nsites": 12,
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"elements": [
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"Pb"
],
"chemical_system": "Ca-Pb",
"density": 5.001816212740626,
"density_atomic": 0.03144702873701981,
"volume": 381.5940800115548,
"volume_molar": 19.15011052510238,
"formula_full": "Ca8 Pb4",
"formula_reduced": "Ca2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-10991",
"created_at": "2022-09-04T14:37:17.598921Z",
"updated_at": "2022-09-04T14:37:17.598941Z",
"structure_string": "K4 Zn2 Te4\n1.0\n6.372968 -0.000000 -2.789869\n-1.342740 6.428815 -3.067255\n-0.020552 0.025376 8.626953\nK Zn Te\n4 2 4\ndirect\n0.859352 0.175720 0.718702 K\n0.140648 0.824279 0.281298 K\n0.640649 0.457017 0.281298 K\n0.359352 0.542983 0.718702 K\n0.250000 0.000000 -0.000000 Zn\n0.750000 0.000000 -0.000000 Zn\n0.608804 0.911048 0.217607 Te\n0.391196 0.088952 0.782393 Te\n0.891197 0.693441 0.782393 Te\n0.108804 0.306558 0.217607 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Zn",
"Te"
],
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"density": 3.7448717961381166,
"density_atomic": 0.02827460934887988,
"volume": 353.6742055959177,
"volume_molar": 21.29875849279796,
"formula_full": "K4 Zn2 Te4",
"formula_reduced": "K2ZnTe2",
"formula_anonymous": "AB2C2",
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"spacegroup": 72
},
{
"id": "jvasp-81740",
"created_at": "2022-09-04T14:37:06.452179Z",
"updated_at": "2022-09-04T14:37:06.452194Z",
"structure_string": "Ba2 Zn1 Ag1\n1.0\n-11.318086 0.000000 -6.534500\n-7.636500 0.402731 0.157806\n-6.508045 3.594485 -1.796737\nBa Zn Ag\n2 1 1\ndirect\n0.745435 0.000000 -0.000000 Ba\n0.254565 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 -0.000000 Ag\n",
"nsites": 4,
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"Zn",
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],
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"density": 4.205859449029832,
"density_atomic": 0.02261800707571753,
"volume": 176.85024089917988,
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"formula_full": "Ba2 Zn1 Ag1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-103160",
"created_at": "2022-09-04T14:37:10.817024Z",
"updated_at": "2022-09-04T14:37:10.817046Z",
"structure_string": "K2 Na1 In1 Cl6\n1.0\n6.343225 0.000000 3.662263\n2.114408 5.980450 3.662263\n-0.000000 -0.000000 7.324525\nK Na In Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.756777 0.243223 0.243223 Cl\n0.243224 0.243223 0.756777 Cl\n0.243224 0.756777 0.756777 Cl\n0.243224 0.756777 0.243223 Cl\n0.756777 0.243223 0.756776 Cl\n0.756777 0.756777 0.243223 Cl\n",
"nsites": 10,
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"elements": [
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"In",
"Cl"
],
"chemical_system": "Cl-In-K-Na",
"density": 2.562133740199399,
"density_atomic": 0.035989561404669995,
"volume": 277.8583458564294,
"volume_molar": 16.733020700881806,
"formula_full": "K2 Na1 In1 Cl6",
"formula_reduced": "K2NaInCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-81188",
"created_at": "2022-09-04T14:37:17.913575Z",
"updated_at": "2022-09-04T14:37:17.913595Z",
"structure_string": "Na1 Li1 Hg2\n1.0\n-9.821268 -0.000000 -5.670312\n-6.533948 0.217795 -0.023493\n-5.554408 2.988352 -1.720106\nNa Li Hg\n1 1 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Li\n0.772670 0.000001 0.000000 Hg\n0.227329 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
"Na",
"Li",
"Hg"
],
"chemical_system": "Hg-Li-Na",
"density": 6.699990515050792,
"density_atomic": 0.03743658369159288,
"volume": 106.84735639748769,
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"formula_full": "Na1 Li1 Hg2",
"formula_reduced": "NaLiHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-102142",
"created_at": "2022-09-04T14:37:12.196917Z",
"updated_at": "2022-09-04T14:37:12.196943Z",
"structure_string": "Dy3 Mg3 Ga3\n1.0\n7.242507 0.000000 -0.000000\n-3.621255 6.272194 0.000000\n0.000000 0.000000 4.398607\nDy Mg Ga\n3 3 3\ndirect\n0.575571 -0.000000 0.000000 Dy\n0.000000 0.575571 0.000000 Dy\n0.424429 0.424429 0.000000 Dy\n0.244391 -0.000000 0.500000 Mg\n0.000000 0.244391 0.500000 Mg\n0.755610 0.755609 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Dy-Ga-Mg",
"density": 6.395603920462295,
"density_atomic": 0.04504213232186174,
"volume": 199.81292039390735,
"volume_molar": 13.370017025319829,
"formula_full": "Dy3 Mg3 Ga3",
"formula_reduced": "DyMgGa",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 189
},
{
"id": "jvasp-80248",
"created_at": "2022-09-04T14:37:16.187015Z",
"updated_at": "2022-09-04T14:37:16.187041Z",
"structure_string": "Mg1 Cd1 Hg2\n1.0\n-10.356514 -0.013557 -5.968267\n-6.746892 0.235082 -0.272793\n-5.811907 2.865864 -1.881002\nMg Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000001 -0.000000 Cd\n0.756370 -0.000143 0.000142 Hg\n0.243631 0.000142 -0.000142 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
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"density": 8.598383103236104,
"density_atomic": 0.03850608546930093,
"volume": 103.87968424339083,
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"formula_full": "Mg1 Cd1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-80789",
"created_at": "2022-09-04T14:37:17.577795Z",
"updated_at": "2022-09-04T14:37:17.577813Z",
"structure_string": "Hg1 Bi1 Pb2\n1.0\n-12.232174 -4.249740 -3.592350\n-8.292517 -3.730098 0.658188\n-5.325449 1.440164 -1.850276\nHg Bi Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 -0.000000 -0.000000 Bi\n0.750838 0.015673 -0.015674 Pb\n0.249163 -0.015674 0.015674 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.257900991341234,
"density_atomic": 0.032912184445183734,
"volume": 121.53553668435848,
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"formula_full": "Hg1 Bi1 Pb2",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-21970",
"created_at": "2022-09-04T14:37:33.702855Z",
"updated_at": "2022-09-04T14:37:33.702879Z",
"structure_string": "Rb2 Hf1 F6\n1.0\n3.053895 -5.289500 -0.000000\n3.053895 5.289500 0.000000\n-0.000000 0.000000 4.768708\nRb Hf F\n2 1 6\ndirect\n0.333332 0.666666 0.300923 Rb\n0.666666 0.333332 0.699077 Rb\n0.000000 0.000000 0.000000 Hf\n0.841173 0.682346 0.230969 F\n0.841173 0.158825 0.230969 F\n0.317652 0.158826 0.230969 F\n0.158826 0.317652 0.769031 F\n0.158825 0.841173 0.769031 F\n0.682346 0.841173 0.769031 F\n",
"nsites": 9,
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],
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"density_atomic": 0.05841751262375091,
"volume": 154.06338948332515,
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"formula_full": "Rb2 Hf1 F6",
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"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-79017",
"created_at": "2022-09-04T14:37:16.811502Z",
"updated_at": "2022-09-04T14:37:16.811526Z",
"structure_string": "Na1 Ag3\n1.0\n-2.095533 2.095533 4.242432\n2.095533 -2.095533 4.242432\n2.095533 2.095533 -4.242432\nNa Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.499999 Ag\n0.250000 0.750000 0.499999 Ag\n0.500001 0.500001 0.000000 Ag\n",
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"spacegroup": 139
}
]
}