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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=3820",
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{
"id": "jvasp-22685",
"created_at": "2022-09-04T14:36:56.749173Z",
"updated_at": "2022-09-04T14:36:56.749205Z",
"structure_string": "Cd2 Te2\n1.0\n4.485719 1.202176 0.000000\n1.202176 4.485719 0.000000\n0.000000 0.000000 7.640479\nCd Te\n2 2\ndirect\n0.833404 0.833404 -0.000697 Cd\n0.166597 0.166597 0.499303 Cd\n0.166727 0.166727 0.125697 Te\n0.833274 0.833274 0.625697 Te\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.585928527149409,
"density_atomic": 0.02803142179101643,
"volume": 142.6970073020673,
"volume_molar": 21.48353660009493,
"formula_full": "Cd2 Te2",
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},
{
"id": "jvasp-7757",
"created_at": "2022-09-04T14:36:58.298420Z",
"updated_at": "2022-09-04T14:36:58.298445Z",
"structure_string": "Cd2 Te2\n1.0\n2.321890 -4.021631 0.000000\n2.321890 4.021631 0.000000\n0.000000 0.000000 7.640303\nCd Te\n2 2\ndirect\n0.333333 0.666667 0.000708 Cd\n0.666667 0.333333 0.500708 Cd\n0.333333 0.666667 0.374292 Te\n0.666667 0.333333 0.874291 Te\n",
"nsites": 4,
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"volume": 142.68701048116557,
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"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
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"spacegroup": 186
},
{
"id": "jvasp-39247",
"created_at": "2022-09-04T14:37:57.804037Z",
"updated_at": "2022-09-04T14:37:57.804063Z",
"structure_string": "Li2 Mg4\n1.0\n-3.430257 -0.005489 0.003056\n1.706957 5.442680 -0.003652\n-0.002450 -2.321711 -6.712345\nLi Mg\n2 4\ndirect\n0.298864 0.597702 0.620135 Li\n0.645621 0.291201 0.768756 Li\n0.980016 0.960034 0.925270 Mg\n0.304639 0.609329 0.097118 Mg\n0.639763 0.279543 0.291752 Mg\n0.964427 0.928857 0.463633 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.4727066951370342,
"density_atomic": 0.047895701352133245,
"volume": 125.27220252789479,
"volume_molar": 12.573447282303503,
"formula_full": "Li2 Mg4",
"formula_reduced": "LiMg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2692704761904762,
"spacegroup": 12
},
{
"id": "jvasp-66668",
"created_at": "2022-09-04T14:36:22.218732Z",
"updated_at": "2022-09-04T14:36:22.218762Z",
"structure_string": "Ba4 Cd1 Fe1\n1.0\n0.000000 4.938521 4.938521\n4.938521 -0.000000 4.938521\n4.938521 4.938521 0.000000\nBa Cd Fe\n4 1 1\ndirect\n0.123539 0.625487 0.625487 Ba\n0.625487 0.625487 0.625487 Ba\n0.625487 0.123539 0.625487 Ba\n0.625487 0.625487 0.123539 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Fe"
],
"chemical_system": "Ba-Cd-Fe",
"density": 4.946397675324922,
"density_atomic": 0.02490752300787458,
"volume": 240.89107528288076,
"volume_molar": 24.177999386354415,
"formula_full": "Ba4 Cd1 Fe1",
"formula_reduced": "Ba4CdFe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.2692531883333332,
"spacegroup": 216
},
{
"id": "jvasp-117617",
"created_at": "2022-09-04T14:38:46.536793Z",
"updated_at": "2022-09-04T14:38:46.536819Z",
"structure_string": "Ba1 Zn1 O1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nBa Zn O\n1 1 1\ndirect\n0.387384 0.002350 0.000000 Ba\n-0.016919 -0.063009 0.000000 Zn\n0.049831 0.273038 0.000000 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"O"
],
"chemical_system": "Ba-O-Zn",
"density": 1.8912968457664643,
"density_atomic": 0.015621142021024966,
"volume": 192.04741855379137,
"volume_molar": 38.55121957085225,
"formula_full": "Ba1 Zn1 O1",
"formula_reduced": "BaZnO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2692466666666666,
"spacegroup": 6
},
{
"id": "jvasp-7671",
"created_at": "2022-09-04T14:36:47.966757Z",
"updated_at": "2022-09-04T14:36:47.966781Z",
"structure_string": "Cd2 Se2\n1.0\n2.178876 -3.773924 -0.000000\n2.178876 3.773924 -0.000000\n-0.000000 -0.000000 7.136169\nCd Se\n2 2\ndirect\n0.666668 0.333334 0.499463 Cd\n0.333334 0.666668 -0.000537 Cd\n0.666668 0.333334 0.124677 Se\n0.333334 0.666668 0.624678 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 5.415448523021333,
"density_atomic": 0.03408310903474277,
"volume": 117.36018553714047,
"volume_molar": 17.668988923109406,
"formula_full": "Cd2 Se2",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
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"spacegroup": 186
},
{
"id": "jvasp-110402",
"created_at": "2022-09-04T14:38:38.416344Z",
"updated_at": "2022-09-04T14:38:38.416370Z",
"structure_string": "Ba3 Nd1\n1.0\n5.297984 -0.084732 -4.747416\n-1.112579 5.180539 -4.747416\n0.069594 0.084732 7.113491\nBa Nd\n3 1\ndirect\n0.749999 0.250000 0.499999 Ba\n0.249999 0.750000 0.499999 Ba\n0.500000 0.500000 -0.000001 Ba\n0.000000 0.000000 0.000000 Nd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Nd"
],
"chemical_system": "Ba-Nd",
"density": 4.643981883890336,
"density_atomic": 0.020111870671541653,
"volume": 198.88751600118482,
"volume_molar": 29.943215419147183,
"formula_full": "Ba3 Nd1",
"formula_reduced": "Ba3Nd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2690773525,
"spacegroup": 139
},
{
"id": "jvasp-252",
"created_at": "2022-09-04T14:37:37.657366Z",
"updated_at": "2022-09-04T14:37:37.657393Z",
"structure_string": "Pb2 O2\n1.0\n4.046930 0.000000 0.000000\n0.000000 4.046930 0.000000\n0.000000 0.000000 5.051974\nPb O\n2 2\ndirect\n0.500000 0.000000 0.235799 Pb\n0.000000 0.500000 0.764200 Pb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 8.95900180867252,
"density_atomic": 0.04834454750287437,
"volume": 82.73942371189173,
"volume_molar": 12.456711399857344,
"formula_full": "Pb2 O2",
"formula_reduced": "PbO",
"formula_anonymous": "AB",
"energy_above_hull": 0.2689971599999998,
"spacegroup": 129
},
{
"id": "jvasp-120296",
"created_at": "2022-09-04T14:38:53.641422Z",
"updated_at": "2022-09-04T14:38:53.641450Z",
"structure_string": "Li1 Zn1 O1\n1.0\n3.829165 -0.000000 -0.000000\n-1.914582 3.316154 0.000000\n0.000000 0.000000 3.318749\nLi Zn O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.000000 Zn\n0.333334 0.666666 0.000000 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Zn",
"O"
],
"chemical_system": "Li-O-Zn",
"density": 3.4812845526479115,
"density_atomic": 0.07118821047648655,
"volume": 42.14180943614111,
"volume_molar": 8.4594636101846,
"formula_full": "Li1 Zn1 O1",
"formula_reduced": "LiZnO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2689813000000002,
"spacegroup": 187
},
{
"id": "jvasp-12493",
"created_at": "2022-09-04T14:38:03.233246Z",
"updated_at": "2022-09-04T14:38:03.233261Z",
"structure_string": "Pb4 Cl2 O2 F2\n1.0\n5.261376 -0.000000 -2.399962\n0.000000 5.796715 -0.000000\n-0.015164 0.000000 6.933930\nPb Cl O F\n4 2 2 2\ndirect\n0.895888 0.221195 0.291774 Pb\n0.104114 0.778804 0.708227 Pb\n0.604114 0.221195 0.708227 Pb\n0.395888 0.778804 0.291773 Pb\n0.750001 0.779527 0.000000 Cl\n0.250000 0.220473 0.000000 Cl\n0.750001 0.000000 0.500001 O\n0.250001 0.000000 0.500000 O\n0.250001 0.500000 0.500000 F\n0.750001 0.500000 0.500001 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-Pb",
"density": 7.621841672431311,
"density_atomic": 0.047333945942483656,
"volume": 211.26487134943667,
"volume_molar": 12.722667929095985,
"formula_full": "Pb4 Cl2 O2 F2",
"formula_reduced": "Pb2ClOF",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.2689298979999999,
"spacegroup": 67
},
{
"id": "jvasp-22577",
"created_at": "2022-09-04T14:36:59.845228Z",
"updated_at": "2022-09-04T14:36:59.845257Z",
"structure_string": "K1 Mn1 F3\n1.0\n3.993808 -0.000000 -0.000000\n-0.000000 3.993808 -0.000000\n0.000000 0.000000 3.993808\nK Mn F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-K-Mn",
"density": 3.93690778575591,
"density_atomic": 0.078488938672274,
"volume": 63.70324385296137,
"volume_molar": 7.6725980270227625,
"formula_full": "K1 Mn1 F3",
"formula_reduced": "KMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.2689037241379309,
"spacegroup": 221
},
{
"id": "jvasp-116402",
"created_at": "2022-09-04T14:38:49.209494Z",
"updated_at": "2022-09-04T14:38:49.209510Z",
"structure_string": "Sr1 Pb1 O1\n1.0\n3.681785 1.514466 0.000000\n1.295091 7.155024 0.000000\n0.000000 0.000000 3.749611\nSr Pb O\n1 1 1\ndirect\n0.006484 -0.116536 0.000000 Sr\n-0.029179 0.420378 0.000000 Pb\n0.327539 0.065013 0.000000 O\n",
"nsites": 3,
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"elements": [
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"density": 5.645516165177633,
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"volume": 91.42259826315319,
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"formula_full": "Sr1 Pb1 O1",
"formula_reduced": "SrPbO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2688954044444444,
"spacegroup": 25
}
]
}