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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=1118",
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"results": [
{
"id": "jvasp-23037",
"created_at": "2022-09-04T14:38:29.124133Z",
"updated_at": "2022-09-04T14:38:29.124156Z",
"structure_string": "Na12 Ge4 Se14\n1.0\n7.146832 -0.022423 -1.183403\n-1.275444 7.032138 -1.183403\n0.024758 0.029559 15.814210\nNa Ge Se\n12 4 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500001 0.500000 Na\n0.737297 0.026056 0.924835 Na\n0.973945 0.262703 0.575165 Na\n0.262703 0.973945 0.075165 Na\n0.026056 0.737298 0.424835 Na\n0.419821 0.580181 0.750000 Na\n0.580180 0.419820 0.250000 Na\n0.495164 0.048808 0.640426 Na\n0.951193 0.504837 0.859574 Na\n0.504837 0.951193 0.359574 Na\n0.048808 0.495164 0.140426 Na\n0.075561 0.241379 0.362280 Ge\n0.758622 0.924440 0.137720 Ge\n0.241379 0.075561 0.862280 Ge\n0.924440 0.758622 0.637721 Ge\n0.958508 0.041493 0.750000 Se\n0.505819 0.249451 0.820463 Se\n0.750550 0.494182 0.679537 Se\n0.494181 0.750550 0.179537 Se\n0.249451 0.505819 0.320463 Se\n0.129154 0.264494 0.974931 Se\n0.735507 0.870847 0.525069 Se\n0.870846 0.735507 0.025069 Se\n0.264494 0.129154 0.474931 Se\n0.313108 0.786040 0.897395 Se\n0.213961 0.686893 0.602605 Se\n0.686893 0.213961 0.102605 Se\n0.786040 0.313108 0.397395 Se\n0.041493 0.958508 0.250000 Se\n",
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"elements": [
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],
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"volume": 794.8318269636566,
"volume_molar": 15.955297141677011,
"formula_full": "Na12 Ge4 Se14",
"formula_reduced": "Na6Ge2Se7",
"formula_anonymous": "A2B6C7",
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"spacegroup": 15
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{
"id": "jvasp-18842",
"created_at": "2022-09-04T14:35:48.273475Z",
"updated_at": "2022-09-04T14:35:48.273494Z",
"structure_string": "K2 Ta1 Cl6\n1.0\n6.016401 -0.000000 3.473571\n2.005467 5.672317 3.473571\n-0.000000 -0.000000 6.947141\nK Ta Cl\n2 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ta\n0.245867 0.754133 0.754132 Cl\n0.754133 0.245867 0.754133 Cl\n0.754133 0.754133 0.245866 Cl\n0.754133 0.245867 0.245867 Cl\n0.245867 0.245867 0.754133 Cl\n0.245867 0.754133 0.245866 Cl\n",
"nsites": 9,
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"elements": [
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"Ta",
"Cl"
],
"chemical_system": "Cl-K-Ta",
"density": 3.3049216002972006,
"density_atomic": 0.037961129641350025,
"volume": 237.08462011089745,
"volume_molar": 15.86396615932168,
"formula_full": "K2 Ta1 Cl6",
"formula_reduced": "K2TaCl6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.5290232894444449,
"spacegroup": 225
},
{
"id": "jvasp-16532",
"created_at": "2022-09-04T14:37:49.631799Z",
"updated_at": "2022-09-04T14:37:49.631821Z",
"structure_string": "Th1 Ga2\n1.0\n2.128383 -3.686468 0.000000\n2.128383 3.686468 0.000000\n0.000000 0.000000 4.262176\nTh Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.333332 0.666666 0.500000 Ga\n0.666666 0.333332 0.500000 Ga\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Th",
"Ga"
],
"chemical_system": "Ga-Th",
"density": 9.222903318476286,
"density_atomic": 0.044853840042770037,
"volume": 66.88390552825294,
"volume_molar": 13.426143122322712,
"formula_full": "Th1 Ga2",
"formula_reduced": "ThGa2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.5290267500000004,
"spacegroup": 191
},
{
"id": "jvasp-108663",
"created_at": "2022-09-04T14:38:19.589807Z",
"updated_at": "2022-09-04T14:38:19.589827Z",
"structure_string": "Pr1 Pb1 Au2\n1.0\n4.472581 0.000000 2.582246\n1.490860 4.216790 2.582246\n0.000000 -0.000000 5.164492\nPr Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500001 Pb\n0.750000 0.750000 0.750001 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"Pb",
"Au"
],
"chemical_system": "Au-Pb-Pr",
"density": 12.650540419189044,
"density_atomic": 0.04106692589019953,
"volume": 97.40198257582716,
"volume_molar": 14.664211234367462,
"formula_full": "Pr1 Pb1 Au2",
"formula_reduced": "PrPbAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5291289524999999,
"spacegroup": 225
},
{
"id": "jvasp-118571",
"created_at": "2022-09-04T14:38:48.621843Z",
"updated_at": "2022-09-04T14:38:48.621876Z",
"structure_string": "Ti1 I3\n1.0\n6.490112 -0.556032 -1.904466\n-0.565387 -3.753741 -0.773140\n1.206268 -2.545367 -7.153707\nTi I\n1 3\ndirect\n0.124576 0.588841 0.740452 Ti\n0.070133 -0.218760 0.060911 I\n0.742867 0.586946 0.740578 I\n0.390357 0.397542 0.420213 I\n",
"nsites": 4,
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"elements": [
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"I"
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"density": 4.654166376048741,
"density_atomic": 0.026158960505647474,
"volume": 152.9112748626398,
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"formula_full": "Ti1 I3",
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"spacegroup": 38
},
{
"id": "jvasp-51120",
"created_at": "2022-09-04T14:36:58.457310Z",
"updated_at": "2022-09-04T14:36:58.457336Z",
"structure_string": "Li2 Ga1 Sb1\n1.0\n0.000000 3.374880 3.374880\n3.374880 0.000000 3.374880\n3.374880 3.374880 -0.000000\nLi Ga Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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"Ga",
"Sb"
],
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"density": 4.435785382032754,
"density_atomic": 0.052030139431710434,
"volume": 76.87851779159655,
"volume_molar": 11.57433138902897,
"formula_full": "Li2 Ga1 Sb1",
"formula_reduced": "Li2GaSb",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-16345",
"created_at": "2022-09-04T14:38:18.823654Z",
"updated_at": "2022-09-04T14:38:18.823670Z",
"structure_string": "Zn1 Cu2 Ge1 Se4\n1.0\n5.144800 -0.000000 -2.329874\n-1.055107 5.035446 -2.329874\n0.033641 0.041421 6.919565\nZn Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500001 Cu\n0.249999 0.750001 0.500001 Cu\n0.500000 0.500000 0.000001 Ge\n0.383381 0.383382 0.259669 Se\n0.123712 0.616619 0.740332 Se\n0.616618 0.123713 0.740332 Se\n0.876287 0.876288 0.259670 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Se-Zn",
"density": 5.352130477426826,
"density_atomic": 0.04438187563736341,
"volume": 180.25376091282416,
"volume_molar": 13.568919009205166,
"formula_full": "Zn1 Cu2 Ge1 Se4",
"formula_reduced": "ZnCu2GeSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.5293138395833333,
"spacegroup": 121
},
{
"id": "jvasp-17906",
"created_at": "2022-09-04T14:36:57.701512Z",
"updated_at": "2022-09-04T14:36:57.701532Z",
"structure_string": "Zn1 Cu2 Ge1 Se4\n1.0\n5.144827 -0.000000 -2.329887\n-1.055112 5.035473 -2.329887\n0.033679 0.041467 6.919685\nZn Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750001 0.250000 0.500000 Cu\n0.250001 0.750000 0.499999 Cu\n0.500000 0.500000 -0.000000 Ge\n0.383385 0.383385 0.259668 Se\n0.123716 0.616615 0.740331 Se\n0.616616 0.123716 0.740331 Se\n0.876285 0.876284 0.259667 Se\n",
"nsites": 8,
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"elements": [
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"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Se-Zn",
"density": 5.351948416977738,
"density_atomic": 0.0443803659237561,
"volume": 180.25989271345165,
"volume_molar": 13.569380591286302,
"formula_full": "Zn1 Cu2 Ge1 Se4",
"formula_reduced": "ZnCu2GeSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.5293150895833334,
"spacegroup": 121
},
{
"id": "jvasp-37165",
"created_at": "2022-09-04T14:38:08.482545Z",
"updated_at": "2022-09-04T14:38:08.482566Z",
"structure_string": "Na1 La1 Se2\n1.0\n-2.179621 -3.775214 -0.000000\n-4.359243 0.000000 -0.000000\n-2.179621 -1.258404 -6.880876\nNa La Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.499999 0.500000 0.500000 La\n0.752749 0.752751 0.741748 Se\n0.247248 0.247249 0.258253 Se\n",
"nsites": 4,
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"elements": [
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"La",
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],
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"density": 4.68977347948463,
"density_atomic": 0.03532349002419483,
"volume": 113.2390937945316,
"volume_molar": 17.048544059137793,
"formula_full": "Na1 La1 Se2",
"formula_reduced": "NaLaSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-118064",
"created_at": "2022-09-04T14:38:49.690505Z",
"updated_at": "2022-09-04T14:38:49.690539Z",
"structure_string": "Sr1 H1 Cl1\n1.0\n7.366735 0.000000 0.000000\n0.000000 7.366735 -0.000000\n0.000000 0.000000 10.130466\nSr H Cl\n1 1 1\ndirect\n0.000000 -0.000000 0.579624 Sr\n0.000000 -0.000000 0.361986 H\n0.000000 0.000000 -0.160629 Cl\n",
"nsites": 3,
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"elements": [
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],
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"density": 0.37477848745146486,
"density_atomic": 0.005456846489152746,
"volume": 549.7680768486844,
"volume_molar": 110.35935813790915,
"formula_full": "Sr1 H1 Cl1",
"formula_reduced": "SrHCl",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-39837",
"created_at": "2022-09-04T14:37:53.487630Z",
"updated_at": "2022-09-04T14:37:53.487651Z",
"structure_string": "Li2 Ac1 Sn1\n1.0\n-0.000000 3.604233 3.604233\n3.604233 0.000000 3.604233\n3.604233 3.604233 -0.000000\nLi Ac Sn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.499999 0.499999 Li\n0.250000 0.250000 0.250000 Ac\n0.749998 0.749998 0.749998 Sn\n",
"nsites": 4,
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"volume": 93.64154526673862,
"volume_molar": 14.098064164505294,
"formula_full": "Li2 Ac1 Sn1",
"formula_reduced": "Li2AcSn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5296729250000001,
"spacegroup": 225
},
{
"id": "jvasp-41142",
"created_at": "2022-09-04T14:37:36.556542Z",
"updated_at": "2022-09-04T14:37:36.556568Z",
"structure_string": "Yb2 Pd1 Rh1\n1.0\n0.000000 3.350954 3.350954\n3.350954 0.000000 3.350954\n3.350954 3.350954 0.000000\nYb Pd Rh\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.250000 0.250000 0.250000 Pd\n0.749998 0.749998 0.749998 Rh\n",
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"formula_full": "Yb2 Pd1 Rh1",
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"formula_anonymous": "ABC2",
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}
]
}