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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4403",
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"results": [
{
"id": "jvasp-12478",
"created_at": "2022-09-04T14:38:06.590511Z",
"updated_at": "2022-09-04T14:38:06.590521Z",
"structure_string": "Sr2 Zn2 Cl8\n1.0\n6.020087 -0.000001 -2.482326\n-1.023564 5.932433 -2.482327\n-0.003062 -0.003635 8.533630\nSr Zn Cl\n2 2 8\ndirect\n0.875001 0.625000 0.750000 Sr\n0.125000 0.375000 0.250000 Sr\n0.625001 0.875000 0.250000 Zn\n0.375001 0.125001 0.750000 Zn\n0.716837 0.364858 0.914685 Cl\n0.864858 0.697849 0.414685 Cl\n0.283165 0.635143 0.085315 Cl\n0.450174 0.783165 0.585315 Cl\n0.549828 0.216836 0.414685 Cl\n0.802153 0.950173 0.085315 Cl\n0.135143 0.302152 0.585315 Cl\n0.197849 0.049828 0.914685 Cl\n",
"nsites": 12,
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],
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"volume_molar": 15.289180602117538,
"formula_full": "Sr2 Zn2 Cl8",
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{
"id": "jvasp-77404",
"created_at": "2022-09-04T14:38:06.761326Z",
"updated_at": "2022-09-04T14:38:06.761350Z",
"structure_string": "Sr2 Hg1 Sb1\n1.0\n-6.400714 -4.694855 -11.362119\n-4.322132 -3.112518 -1.915510\n-2.687482 1.510971 -4.746808\nSr Hg Sb\n2 1 1\ndirect\n0.749988 0.000013 0.000014 Sr\n0.250012 -0.000014 -0.000013 Sr\n0.500000 -0.000001 0.000000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.439946637905901,
"density_atomic": 0.03117608083262156,
"volume": 128.303490790752,
"volume_molar": 19.316542038531804,
"formula_full": "Sr2 Hg1 Sb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-109483",
"created_at": "2022-09-04T14:38:06.604830Z",
"updated_at": "2022-09-04T14:38:06.604857Z",
"structure_string": "K1 Na2 Ir1 F6\n1.0\n5.427354 -0.000000 3.133484\n1.809118 5.116958 3.133484\n-0.000000 -0.000000 6.266969\nK Na Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ir\n0.771998 0.228002 0.228001 F\n0.228001 0.228002 0.771998 F\n0.228002 0.771999 0.771998 F\n0.228002 0.771999 0.228001 F\n0.771998 0.228002 0.771998 F\n0.771998 0.771999 0.228001 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Ir",
"F"
],
"chemical_system": "F-Ir-K-Na",
"density": 3.7332324731231497,
"density_atomic": 0.057456934563349944,
"volume": 174.04339573623372,
"volume_molar": 10.48113827471983,
"formula_full": "K1 Na2 Ir1 F6",
"formula_reduced": "KNa2IrF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109459",
"created_at": "2022-09-04T14:38:05.365200Z",
"updated_at": "2022-09-04T14:38:05.365225Z",
"structure_string": "K2 In1 Ga1 F6\n1.0\n5.496954 -0.000000 3.173668\n1.832318 5.182578 3.173668\n-0.000000 -0.000000 6.347336\nK In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.500000 0.500000 0.500001 In\n0.000000 0.000000 0.000000 Ga\n0.266213 0.266213 0.733787 F\n0.266213 0.733787 0.733787 F\n0.733786 0.733787 0.266214 F\n0.266213 0.733787 0.266214 F\n0.733786 0.266213 0.733788 F\n0.733786 0.266213 0.266214 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"In",
"Ga",
"F"
],
"chemical_system": "F-Ga-In-K",
"density": 3.459533825044695,
"density_atomic": 0.055301964822902366,
"volume": 180.82540162946742,
"volume_molar": 10.889560215961863,
"formula_full": "K2 In1 Ga1 F6",
"formula_reduced": "K2InGaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-36965",
"created_at": "2022-09-04T14:38:08.045428Z",
"updated_at": "2022-09-04T14:38:08.045452Z",
"structure_string": "Rb2 Pb2 Cl6\n1.0\n0.000000 4.270273 0.000054\n10.786260 0.000000 0.000000\n0.000000 -2.134149 -6.840926\nRb Pb Cl\n2 2 6\ndirect\n0.749216 0.009544 0.498446 Rb\n0.250784 0.509544 0.501555 Rb\n-0.000005 0.759540 -0.000012 Pb\n0.000005 0.259540 0.000012 Pb\n0.640633 0.706727 0.281230 Cl\n0.359367 0.206727 0.718771 Cl\n0.640645 0.312351 0.281255 Cl\n0.359355 0.812351 0.718746 Cl\n0.069369 0.009539 0.138803 Cl\n0.930631 0.509539 0.861198 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Rb",
"density": 4.205730636449858,
"density_atomic": 0.0317365925046865,
"volume": 315.0936887292898,
"volume_molar": 18.975385461154087,
"formula_full": "Rb2 Pb2 Cl6",
"formula_reduced": "RbPbCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-109732",
"created_at": "2022-09-04T14:38:09.907226Z",
"updated_at": "2022-09-04T14:38:09.907246Z",
"structure_string": "K2 Na1 Cl3\n1.0\n4.249106 -0.000000 0.000000\n-2.124552 3.679835 0.000000\n-0.000000 -0.000000 10.567180\nK Na Cl\n2 1 3\ndirect\n0.333334 0.666666 0.678142 K\n0.666667 0.333333 0.321858 K\n0.000000 0.000000 0.000000 Na\n0.333334 0.666666 0.143239 Cl\n0.666667 0.333333 0.856761 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-K-Na",
"density": 2.0858214488142655,
"density_atomic": 0.03631334318728527,
"volume": 165.22852134696416,
"volume_molar": 16.58382355196805,
"formula_full": "K2 Na1 Cl3",
"formula_reduced": "K2NaCl3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-36986",
"created_at": "2022-09-04T14:38:07.124998Z",
"updated_at": "2022-09-04T14:38:07.125011Z",
"structure_string": "Tl2 Ge2 Cl6\n1.0\n0.000000 5.723479 -0.339915\n6.940941 0.000000 0.000000\n0.000000 -2.352377 -7.111246\nTl Ge Cl\n2 2 6\ndirect\n0.674901 0.250000 0.791656 Tl\n0.325098 0.750000 0.208344 Tl\n0.924043 0.250000 0.387872 Ge\n0.075956 0.750000 0.612128 Ge\n0.803469 -0.001848 0.172532 Cl\n0.196530 0.498152 0.827468 Cl\n0.672684 0.750000 0.638677 Cl\n0.327316 0.250000 0.361323 Cl\n0.196530 0.001848 0.827468 Cl\n0.803469 0.501848 0.172532 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tl",
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge-Tl",
"density": 4.420156379923384,
"density_atomic": 0.03471574445443824,
"volume": 288.05373922268143,
"volume_molar": 17.347001640433206,
"formula_full": "Tl2 Ge2 Cl6",
"formula_reduced": "TlGeCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 11
},
{
"id": "jvasp-14766",
"created_at": "2022-09-04T14:38:07.799122Z",
"updated_at": "2022-09-04T14:38:07.799139Z",
"structure_string": "Ca2 Ag2\n1.0\n3.796300 -0.000000 -1.344627\n-0.000000 4.660555 0.000000\n-0.023404 -0.000000 5.965307\nCa Ag\n2 2\ndirect\n0.859524 0.250000 0.719046 Ca\n0.140477 0.749999 0.280954 Ca\n0.577919 0.250000 0.155837 Ag\n0.422082 0.749999 0.844164 Ag\n",
"nsites": 4,
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"elements": [
"Ca",
"Ag"
],
"chemical_system": "Ag-Ca",
"density": 4.661824004272796,
"density_atomic": 0.03795185055348423,
"volume": 105.39670507931986,
"volume_molar": 15.867844840696778,
"formula_full": "Ca2 Ag2",
"formula_reduced": "CaAg",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-5812",
"created_at": "2022-09-04T14:38:04.461806Z",
"updated_at": "2022-09-04T14:38:04.461827Z",
"structure_string": "Ga2 Pd1 Br8\n1.0\n7.116660 -0.009915 0.453188\n0.258448 6.633327 3.246533\n-0.014347 0.141189 7.388346\nGa Pd Br\n2 1 8\ndirect\n0.665727 0.214481 0.214482 Ga\n0.334273 0.785519 0.785518 Ga\n0.000000 0.000000 0.000000 Pd\n0.145648 0.105161 0.655428 Br\n0.145648 0.655428 0.105161 Br\n0.854352 0.894839 0.344573 Br\n0.306650 0.605665 0.605665 Br\n0.854352 0.344572 0.894840 Br\n0.361722 0.160904 0.160904 Br\n0.638278 0.839096 0.839096 Br\n0.693350 0.394335 0.394335 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ga",
"Pd",
"Br"
],
"chemical_system": "Br-Ga-Pd",
"density": 4.252724331464184,
"density_atomic": 0.031828740999352755,
"volume": 345.59959503970606,
"volume_molar": 18.920449162982795,
"formula_full": "Ga2 Pd1 Br8",
"formula_reduced": "Ga2PdBr8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-36932",
"created_at": "2022-09-04T14:38:08.204637Z",
"updated_at": "2022-09-04T14:38:08.204654Z",
"structure_string": "Mg2 Ag2 F6\n1.0\n-4.839841 -0.000000 2.761490\n-3.207739 4.556348 0.000000\n-4.811628 0.019862 -2.811010\nMg Ag F\n2 2 6\ndirect\n0.005706 0.005705 0.982883 Mg\n0.505706 0.505706 0.482883 Mg\n0.255699 0.255699 0.232902 Ag\n0.755699 0.755699 0.732902 Ag\n0.692649 0.818747 0.232905 F\n0.255698 0.692649 0.232905 F\n0.818747 0.255698 0.232905 F\n0.755699 0.318747 0.732905 F\n0.318747 0.192648 0.732905 F\n0.192649 0.755698 0.732905 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "Ag-F-Mg",
"density": 5.134641031436978,
"density_atomic": 0.08173016604478257,
"volume": 122.35384416716687,
"volume_molar": 7.36832072101784,
"formula_full": "Mg2 Ag2 F6",
"formula_reduced": "MgAgF3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-97629",
"created_at": "2022-09-04T14:38:11.918754Z",
"updated_at": "2022-09-04T14:38:11.918780Z",
"structure_string": "P4 Pb2 Xe6 F36\n1.0\n8.573621 0.050643 1.025057\n0.077640 8.573419 1.025057\n0.119725 0.119349 10.667954\nP Pb Xe F\n4 2 6 36\ndirect\n0.198131 0.198132 0.396276 P\n-0.000000 0.500000 0.000000 P\n0.801868 0.801868 0.603724 P\n0.500000 -0.000000 0.000000 P\n0.288959 0.288959 0.719515 Pb\n0.711041 0.711041 0.280485 Pb\n0.000000 0.000000 0.000000 Xe\n0.500000 0.500000 0.000000 Xe\n0.321507 0.798209 0.661917 Xe\n0.201791 0.678492 0.338083 Xe\n0.798208 0.321508 0.661918 Xe\n0.678492 0.201791 0.338083 Xe\n0.064314 0.334862 0.400657 F\n0.873156 0.403158 0.940128 F\n0.334861 0.064314 0.400657 F\n0.903758 0.903758 0.678344 F\n0.723391 0.428649 0.374463 F\n0.276608 0.571351 0.625538 F\n0.620874 0.025592 0.869658 F\n0.126843 0.596842 0.059873 F\n0.665138 0.935686 0.599343 F\n0.428648 0.723392 0.374462 F\n0.379125 0.974408 0.130342 F\n0.917074 0.917074 0.187989 F\n0.082925 0.082926 0.812011 F\n0.624977 0.976183 0.312294 F\n0.976183 0.624978 0.312294 F\n0.614162 0.856133 0.058261 F\n0.693054 0.693054 0.523774 F\n0.974407 0.379125 0.130343 F\n0.287461 0.287461 0.264295 F\n0.856133 0.614162 0.058261 F\n0.935685 0.665138 0.599343 F\n0.385838 0.143867 0.941739 F\n0.143867 0.385838 0.941739 F\n0.375022 0.023817 0.687706 F\n0.025592 0.620875 0.869658 F\n0.596842 0.126843 0.059873 F\n0.306946 0.306946 0.476227 F\n0.531174 0.531174 0.186233 F\n0.883276 0.883277 0.463562 F\n0.023817 0.375022 0.687706 F\n0.571351 0.276608 0.625538 F\n0.468826 0.468826 0.813767 F\n0.096241 0.096242 0.321656 F\n0.403157 0.873157 0.940128 F\n0.116723 0.116723 0.536438 F\n0.712538 0.712539 0.735705 F\n",
"nsites": 48,
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],
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"density_atomic": 0.06137924713817269,
"volume": 782.0232772152734,
"volume_molar": 9.811363027055995,
"formula_full": "P4 Pb2 Xe6 F36",
"formula_reduced": "P2Pb(XeF6)3",
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},
{
"id": "jvasp-38165",
"created_at": "2022-09-04T14:38:11.362617Z",
"updated_at": "2022-09-04T14:38:11.362644Z",
"structure_string": "K3 Tm1\n1.0\n5.983940 -0.000000 0.000000\n-0.000000 5.983940 -0.000000\n0.000000 -0.000000 5.983940\nK Tm\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
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],
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"volume": 214.27015848254695,
"volume_molar": 32.259126376235145,
"formula_full": "K3 Tm1",
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"formula_anonymous": "AB3",
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"spacegroup": 221
}
]
}