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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-chemical_system&page=3856",
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"results": [
{
"id": "jvasp-66639",
"created_at": "2022-09-04T14:35:41.348654Z",
"updated_at": "2022-09-04T14:35:41.348684Z",
"structure_string": "Ba4 Sc1 Fe1\n1.0\n0.000000 4.970179 4.970179\n4.970179 -0.000000 4.970179\n4.970179 4.970179 -0.000000\nBa Sc Fe\n4 1 1\ndirect\n0.127353 0.624216 0.624216 Ba\n0.624216 0.624216 0.624216 Ba\n0.624216 0.127353 0.624216 Ba\n0.624216 0.624216 0.127353 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Fe\n",
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"elements": [
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"chemical_system": "Ba-Fe-Sc",
"density": 4.396318328406283,
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"volume": 245.55347572207407,
"volume_molar": 24.645959915092877,
"formula_full": "Ba4 Sc1 Fe1",
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{
"id": "jvasp-63960",
"created_at": "2022-09-04T14:35:53.996468Z",
"updated_at": "2022-09-04T14:35:53.996495Z",
"structure_string": "Ba4 Fe1 Sb1\n1.0\n-0.000000 4.897725 4.897725\n4.897725 0.000000 4.897725\n4.897725 4.897725 0.000000\nBa Fe Sb\n4 1 1\ndirect\n0.124287 0.625237 0.625237 Ba\n0.625237 0.625237 0.625237 Ba\n0.625237 0.124287 0.625237 Ba\n0.625237 0.625237 0.124287 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.025535129533911582,
"volume": 234.97041563982597,
"volume_molar": 23.583748623645626,
"formula_full": "Ba4 Fe1 Sb1",
"formula_reduced": "Ba4FeSb",
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"spacegroup": 216
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{
"id": "jvasp-53662",
"created_at": "2022-09-04T14:35:49.251920Z",
"updated_at": "2022-09-04T14:35:49.251950Z",
"structure_string": "Ba1 Fe2 S4\n1.0\n4.592651 0.170508 2.427811\n2.135000 5.620024 1.131933\n-0.290983 0.082239 6.110051\nBa Fe S\n1 2 4\ndirect\n0.750000 -0.000047 0.000047 Ba\n0.250000 0.499940 0.500060 Fe\n0.750000 0.500058 0.499942 Fe\n0.154059 0.500020 0.192120 S\n0.345941 0.807880 0.499979 S\n0.654069 0.192133 0.499983 S\n0.845931 0.500016 0.807867 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Ba-Fe-S",
"density": 3.930407540763122,
"density_atomic": 0.043916345878424703,
"volume": 159.39395366313872,
"volume_molar": 13.712754646461985,
"formula_full": "Ba1 Fe2 S4",
"formula_reduced": "Ba(FeS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.178048138571428,
"spacegroup": 97
},
{
"id": "jvasp-53439",
"created_at": "2022-09-04T14:35:49.705871Z",
"updated_at": "2022-09-04T14:35:49.705887Z",
"structure_string": "Ba1 Fe2 S4\n1.0\n5.072555 0.019576 0.017261\n2.514560 5.333228 0.007152\n2.517406 0.010753 5.332671\nBa Fe S\n1 2 4\ndirect\n0.985678 -0.000004 -0.000006 Ba\n0.235879 0.500015 0.500010 Fe\n0.735892 0.499993 0.499993 Fe\n0.183640 0.413824 0.190534 S\n0.374283 0.809487 0.413850 S\n0.597501 0.190513 0.586146 S\n0.788133 0.586174 0.809471 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Fe-S",
"density": 4.357494531708043,
"density_atomic": 0.04868839555011629,
"volume": 143.77142481096362,
"volume_molar": 12.36873939253399,
"formula_full": "Ba1 Fe2 S4",
"formula_reduced": "Ba(FeS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1701838528571424,
"spacegroup": 87
},
{
"id": "jvasp-98480",
"created_at": "2022-09-04T14:35:51.353315Z",
"updated_at": "2022-09-04T14:35:51.353338Z",
"structure_string": "Ba2 Fe4 S6\n1.0\n5.164670 -0.000000 -0.000000\n0.000000 6.693723 -1.477105\n-0.000000 0.172292 6.852597\nBa Fe S\n2 4 6\ndirect\n0.250000 0.320962 0.679038 Ba\n0.750000 0.679037 0.320962 Ba\n0.000000 0.854433 0.854433 Fe\n0.000000 0.145566 0.145566 Fe\n0.500000 0.145566 0.145566 Fe\n0.500000 0.854433 0.854433 Fe\n0.750000 0.178741 0.402868 S\n0.250000 0.821258 0.597132 S\n0.250000 0.402867 0.178741 S\n0.750000 0.597132 0.821258 S\n0.750000 0.112497 0.887503 S\n0.250000 0.887503 0.112496 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Fe",
"S"
],
"chemical_system": "Ba-Fe-S",
"density": 4.812786216237074,
"density_atomic": 0.05037474256743704,
"volume": 238.21461685755537,
"volume_molar": 11.954682948380562,
"formula_full": "Ba2 Fe4 S6",
"formula_reduced": "BaFe2S3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.0880278283333333,
"spacegroup": 63
},
{
"id": "jvasp-18452",
"created_at": "2022-09-04T14:36:42.387443Z",
"updated_at": "2022-09-04T14:36:42.387462Z",
"structure_string": "Ba1 Fe2 S4\n1.0\n4.559477 -0.000000 2.222141\n2.279738 5.322863 1.111071\n-0.052240 -0.000000 5.895915\nBa Fe S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750001 0.500000 0.500000 Fe\n0.250000 0.500000 0.500000 Fe\n0.388417 0.413655 0.809512 S\n0.197928 0.190489 0.413655 S\n0.802073 0.809511 0.586345 S\n0.611584 0.586345 0.190489 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-S",
"density": 4.359398176605016,
"density_atomic": 0.04870966589596671,
"volume": 143.7086432690892,
"volume_molar": 12.363338259929739,
"formula_full": "Ba1 Fe2 S4",
"formula_reduced": "Ba(FeS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1701952814285708,
"spacegroup": 87
},
{
"id": "jvasp-66143",
"created_at": "2022-09-04T14:36:01.153968Z",
"updated_at": "2022-09-04T14:36:01.153998Z",
"structure_string": "Ba4 Fe1 Rh1\n1.0\n-0.000000 4.737307 4.737307\n4.737307 0.000000 4.737307\n4.737307 4.737307 0.000000\nBa Fe Rh\n4 1 1\ndirect\n0.124157 0.625282 0.625282 Ba\n0.625282 0.625282 0.625282 Ba\n0.625282 0.124157 0.625282 Ba\n0.625282 0.625282 0.124157 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
"Ba",
"Fe",
"Rh"
],
"chemical_system": "Ba-Fe-Rh",
"density": 5.529599186275359,
"density_atomic": 0.02821802830498281,
"volume": 212.630022734101,
"volume_molar": 21.341465445112608,
"formula_full": "Ba4 Fe1 Rh1",
"formula_reduced": "Ba4FeRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.20843373,
"spacegroup": 216
},
{
"id": "jvasp-66380",
"created_at": "2022-09-04T14:35:58.600050Z",
"updated_at": "2022-09-04T14:35:58.600071Z",
"structure_string": "Ba4 Fe1 Re1\n1.0\n-0.000000 4.731018 4.731018\n4.731018 -0.000000 4.731018\n4.731018 4.731018 -0.000000\nBa Fe Re\n4 1 1\ndirect\n0.124567 0.625145 0.625145 Ba\n0.625145 0.625145 0.625145 Ba\n0.625145 0.124567 0.625145 Ba\n0.625145 0.625145 0.124567 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Re\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"Re"
],
"chemical_system": "Ba-Fe-Re",
"density": 6.204822971900289,
"density_atomic": 0.028330709669868125,
"volume": 211.78431708618504,
"volume_molar": 21.256582804224657,
"formula_full": "Ba4 Fe1 Re1",
"formula_reduced": "Ba4FeRe",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.0429262299999995,
"spacegroup": 216
},
{
"id": "jvasp-69161",
"created_at": "2022-09-04T14:35:42.915886Z",
"updated_at": "2022-09-04T14:35:42.915909Z",
"structure_string": "Ba1 Fe1 Pt2\n1.0\n-2.333294 2.333294 3.909506\n2.333294 -2.333294 3.909506\n2.333294 2.333294 -3.909506\nBa Fe Pt\n1 1 2\ndirect\n0.250000 0.749999 0.499999 Ba\n0.749999 0.250000 0.499999 Fe\n0.000000 0.000000 0.000000 Pt\n0.500001 0.500001 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Fe",
"Pt"
],
"chemical_system": "Ba-Fe-Pt",
"density": 11.377584009335106,
"density_atomic": 0.04698283158132088,
"volume": 85.13748246689953,
"volume_molar": 12.817747584192524,
"formula_full": "Ba1 Fe1 Pt2",
"formula_reduced": "BaFePt2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.1674610675,
"spacegroup": 139
},
{
"id": "jvasp-66615",
"created_at": "2022-09-04T14:36:02.205588Z",
"updated_at": "2022-09-04T14:36:02.205626Z",
"structure_string": "Ba4 Fe1 Pt1\n1.0\n0.000000 4.723279 4.723279\n4.723279 -0.000000 4.723279\n4.723279 4.723279 0.000000\nBa Fe Pt\n4 1 1\ndirect\n0.123927 0.625358 0.625358 Ba\n0.625358 0.625358 0.625358 Ba\n0.625358 0.123927 0.625358 Ba\n0.625358 0.625358 0.123927 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"Fe",
"Pt"
],
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"density": 6.3053170675562775,
"density_atomic": 0.02847019590224631,
"volume": 210.74670580424765,
"volume_molar": 21.152438784324804,
"formula_full": "Ba4 Fe1 Pt1",
"formula_reduced": "Ba4FePt",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.1221717966666669,
"spacegroup": 216
},
{
"id": "jvasp-58265",
"created_at": "2022-09-04T14:37:18.424041Z",
"updated_at": "2022-09-04T14:37:18.424071Z",
"structure_string": "Ba2 Pr4 Fe2 S10\n1.0\n7.082156 -0.000000 -3.536659\n-1.766122 6.858407 -3.536659\n-0.045534 -0.058745 8.768153\nBa Pr Fe S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750001 0.750000 0.500000 Ba\n0.338842 0.161158 0.000000 Pr\n0.161158 0.661158 0.000000 Pr\n0.661159 0.838842 0.000000 Pr\n0.838843 0.338842 0.000000 Pr\n0.250001 0.750000 0.500000 Fe\n0.750001 0.250000 0.500000 Fe\n0.500001 0.500000 0.000000 S\n0.488232 0.988231 0.274176 S\n0.988232 0.785945 0.274176 S\n0.285946 0.488231 0.274176 S\n0.011770 0.214055 0.725824 S\n0.714056 0.511769 0.725824 S\n0.511770 0.011769 0.725824 S\n0.214056 0.714055 0.725824 S\n0.785946 0.285945 0.274176 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Pr",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-Pr-S",
"density": 4.98862409626689,
"density_atomic": 0.04255856035708115,
"volume": 422.9466375030952,
"volume_molar": 14.150245472290745,
"formula_full": "Ba2 Pr4 Fe2 S10",
"formula_reduced": "BaPr2FeS5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.904141241111112,
"spacegroup": 140
},
{
"id": "jvasp-65403",
"created_at": "2022-09-04T14:36:17.970010Z",
"updated_at": "2022-09-04T14:36:17.970040Z",
"structure_string": "Ba1 Fe1 Pd2\n1.0\n4.695665 0.000000 0.000000\n0.000000 4.695665 0.000000\n0.000000 0.000000 3.823892\nBa Fe Pd\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500001 0.500001 0.500000 Fe\n0.000000 0.500001 -0.000000 Pd\n0.500001 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"Fe",
"Pd"
],
"chemical_system": "Ba-Fe-Pd",
"density": 7.996282665888908,
"density_atomic": 0.04744169116910072,
"volume": 84.31402636433084,
"volume_molar": 12.693773370208785,
"formula_full": "Ba1 Fe1 Pd2",
"formula_reduced": "BaFePd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6794007175,
"spacegroup": 123
}
]
}