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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4613",
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{
"id": "jvasp-105799",
"created_at": "2022-09-04T14:35:55.026920Z",
"updated_at": "2022-09-04T14:35:55.026947Z",
"structure_string": "Li1 Ce1 Zn2\n1.0\n4.193476 0.000000 2.421104\n1.397825 3.953646 2.421104\n0.000000 0.000000 4.842209\nLi Ce Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500001 0.500000 0.499999 Ce\n0.250000 0.250000 0.249999 Zn\n0.750001 0.750001 0.749998 Zn\n",
"nsites": 4,
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"Ce",
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],
"chemical_system": "Ce-Li-Zn",
"density": 5.747554522180087,
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"volume_molar": 12.086662198315802,
"formula_full": "Li1 Ce1 Zn2",
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{
"id": "jvasp-3591",
"created_at": "2022-09-04T14:35:48.197384Z",
"updated_at": "2022-09-04T14:35:48.197403Z",
"structure_string": "K2 Se1 Br6\n1.0\n6.375424 0.000000 3.680853\n2.125141 6.010807 3.680853\n0.000000 0.000000 7.361705\nK Se Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Se\n0.750518 0.249481 0.249481 Br\n0.750518 0.750519 0.249481 Br\n0.249481 0.249481 0.750519 Br\n0.750518 0.249481 0.750519 Br\n0.249481 0.750519 0.249481 Br\n0.249481 0.750519 0.750519 Br\n",
"nsites": 9,
"nelements": 3,
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],
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"density": 3.7469873758078993,
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"volume": 282.11116006542466,
"volume_molar": 18.87681239867642,
"formula_full": "K2 Se1 Br6",
"formula_reduced": "K2SeBr6",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
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{
"id": "jvasp-3774",
"created_at": "2022-09-04T14:35:54.951306Z",
"updated_at": "2022-09-04T14:35:54.951339Z",
"structure_string": "K2 Mg1 Cl4\n1.0\n4.704148 0.000000 -1.421800\n-0.429730 4.684479 -1.421800\n0.012473 0.013669 8.534207\nK Mg Cl\n2 1 4\ndirect\n0.642120 0.642120 0.284239 K\n0.357880 0.357880 0.715761 K\n0.000000 0.000000 0.000000 Mg\n0.838754 0.838755 0.677510 Cl\n0.161246 0.161246 0.322491 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 -0.000000 0.000000 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Cl-K-Mg",
"density": 2.155109027655865,
"density_atomic": 0.0371852362927106,
"volume": 188.2467532248062,
"volume_molar": 16.19497779332524,
"formula_full": "K2 Mg1 Cl4",
"formula_reduced": "K2MgCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-94739",
"created_at": "2022-09-04T14:35:50.648697Z",
"updated_at": "2022-09-04T14:35:50.648707Z",
"structure_string": "Mg6 Al1 Ga1\n1.0\n6.172841 -0.025162 0.000000\n-3.108212 5.333254 0.000000\n0.000000 0.000000 5.131996\nMg Al Ga\n6 1 1\ndirect\n0.165814 0.841956 0.250000 Mg\n0.658043 0.334186 0.250000 Mg\n0.665456 0.834544 0.250000 Mg\n0.334623 0.658324 0.750001 Mg\n0.841676 0.165377 0.750001 Mg\n0.834604 0.665396 0.750001 Mg\n0.161371 0.338629 0.250000 Al\n0.338412 0.161588 0.750001 Ga\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Al",
"Ga"
],
"chemical_system": "Al-Ga-Mg",
"density": 2.3894171328811984,
"density_atomic": 0.047463446308636796,
"volume": 168.55076110527315,
"volume_molar": 12.687955107263601,
"formula_full": "Mg6 Al1 Ga1",
"formula_reduced": "Mg6AlGa",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-15087",
"created_at": "2022-09-04T14:35:52.585829Z",
"updated_at": "2022-09-04T14:35:52.585856Z",
"structure_string": "Ca1 Tl1\n1.0\n3.850150 0.000000 0.000000\n0.000000 3.850150 0.000000\n-0.000000 -0.000000 3.850150\nCa Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 2,
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"elements": [
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"Tl"
],
"chemical_system": "Ca-Tl",
"density": 7.112565275657379,
"density_atomic": 0.035042658506274055,
"volume": 57.07329538487838,
"volume_molar": 17.1851709222398,
"formula_full": "Ca1 Tl1",
"formula_reduced": "CaTl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-86167",
"created_at": "2022-09-04T14:35:59.825975Z",
"updated_at": "2022-09-04T14:35:59.826000Z",
"structure_string": "Na6 Zn1 Sn2\n1.0\n5.453021 0.000000 0.000000\n-2.726511 4.976357 -0.700338\n0.000000 0.012227 9.312465\nNa Zn Sn\n6 1 2\ndirect\n0.474358 0.948716 0.280173 Na\n0.171497 0.342994 0.594919 Na\n0.298769 0.597537 0.936390 Na\n0.828503 0.657007 0.405080 Na\n0.525643 0.051285 0.719826 Na\n0.701232 0.402464 0.063610 Na\n0.000000 0.000000 0.000000 Zn\n0.149247 0.298494 0.252574 Sn\n0.850754 0.701508 0.747426 Sn\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Na-Sn-Zn",
"density": 2.895777453952628,
"density_atomic": 0.0356081094451863,
"volume": 252.75141365913402,
"volume_molar": 16.912273226047684,
"formula_full": "Na6 Zn1 Sn2",
"formula_reduced": "Na6ZnSn2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-90441",
"created_at": "2022-09-04T14:35:59.771219Z",
"updated_at": "2022-09-04T14:35:59.771245Z",
"structure_string": "K2 Ga2 Te4\n1.0\n7.202371 -0.000000 -3.327592\n-1.537392 7.036375 -3.327592\n-1.132581 -1.406759 7.006941\nK Ga Te\n2 2 4\ndirect\n0.250000 0.749999 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.456682 0.375000 0.250000 Te\n0.125000 0.543317 0.750000 Te\n0.625000 0.206682 0.750000 Te\n0.793318 0.874999 0.250000 Te\n",
"nsites": 8,
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"elements": [
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"Ga",
"Te"
],
"chemical_system": "Ga-K-Te",
"density": 4.202512832247514,
"density_atomic": 0.027809497774165137,
"volume": 287.6715021956259,
"volume_molar": 21.654978485783857,
"formula_full": "K2 Ga2 Te4",
"formula_reduced": "KGaTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 122
},
{
"id": "jvasp-22649",
"created_at": "2022-09-04T14:36:03.714740Z",
"updated_at": "2022-09-04T14:36:03.714766Z",
"structure_string": "Rb2 Sn1 Br6\n1.0\n6.517822 0.000000 3.763066\n2.172607 6.145062 3.763066\n-0.000000 0.000000 7.526133\nRb Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.751764 0.248236 0.248236 Br\n0.248236 0.751764 0.751764 Br\n0.248236 0.248236 0.751764 Br\n0.751764 0.248236 0.751765 Br\n0.751764 0.751764 0.248236 Br\n0.248236 0.751764 0.248236 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Br"
],
"chemical_system": "Br-Rb-Sn",
"density": 4.236567093412935,
"density_atomic": 0.029856703536429243,
"volume": 301.43984211179827,
"volume_molar": 20.170146220771386,
"formula_full": "Rb2 Sn1 Br6",
"formula_reduced": "Rb2SnBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-89067",
"created_at": "2022-09-04T14:36:01.311188Z",
"updated_at": "2022-09-04T14:36:01.311200Z",
"structure_string": "La4 Zn4 Sn4\n1.0\n4.619877 -0.000000 0.000000\n-2.309938 4.000930 0.000000\n0.000000 0.000000 17.079392\nLa Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.843547 Zn\n0.666667 0.333333 0.656452 Zn\n0.333333 0.666667 0.156453 Zn\n0.333333 0.666667 0.343547 Zn\n0.666667 0.333333 0.115599 Sn\n0.666667 0.333333 0.384401 Sn\n0.333333 0.666667 0.884401 Sn\n0.333333 0.666667 0.615599 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Zn",
"Sn"
],
"chemical_system": "La-Sn-Zn",
"density": 6.796428288915925,
"density_atomic": 0.038011715801507404,
"volume": 315.6921424610915,
"volume_molar": 15.842854322722218,
"formula_full": "La4 Zn4 Sn4",
"formula_reduced": "LaZnSn",
"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-94396",
"created_at": "2022-09-04T14:35:54.976738Z",
"updated_at": "2022-09-04T14:35:54.976764Z",
"structure_string": "Mg1 Zn5\n1.0\n5.061149 -0.000000 0.000000\n-2.530575 4.383084 0.000000\n-0.000000 -0.000000 4.337226\nMg Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.367984 0.500000 Zn\n0.632016 0.632015 0.500000 Zn\n0.367984 0.000000 0.500000 Zn\n0.666667 0.333333 -0.000000 Zn\n0.333333 0.666666 -0.000000 Zn\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.06236059940362687,
"volume": 96.21459795736091,
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"formula_full": "Mg1 Zn5",
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"formula_anonymous": "AB5",
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"spacegroup": 189
},
{
"id": "jvasp-105617",
"created_at": "2022-09-04T14:35:53.221204Z",
"updated_at": "2022-09-04T14:35:53.221222Z",
"structure_string": "K2 Rb1 Lu1 Cl6\n1.0\n6.831606 0.000000 3.944230\n2.277202 6.440900 3.944230\n-0.000000 -0.000000 7.888458\nK Rb Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Lu\n0.770791 0.229209 0.229209 Cl\n0.229210 0.229209 0.770791 Cl\n0.229209 0.770791 0.770791 Cl\n0.229209 0.770791 0.229210 Cl\n0.770791 0.229209 0.770791 Cl\n0.770791 0.770791 0.229209 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-K-Lu-Rb",
"density": 2.637633915335344,
"density_atomic": 0.028809685322934247,
"volume": 347.1054920561523,
"volume_molar": 20.90318131731211,
"formula_full": "K2 Rb1 Lu1 Cl6",
"formula_reduced": "K2RbLuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-87104",
"created_at": "2022-09-04T14:35:53.217605Z",
"updated_at": "2022-09-04T14:35:53.217633Z",
"structure_string": "Na4 Li4 Te4\n1.0\n4.572198 0.000000 0.000000\n0.000000 7.677893 0.000000\n0.000000 0.000000 8.308570\nNa Li Te\n4 4 4\ndirect\n0.750000 0.484718 0.684298 Na\n0.250000 0.015282 0.184298 Na\n0.750000 0.984717 0.815702 Na\n0.250000 0.515282 0.315702 Na\n0.250000 0.642526 0.928876 Li\n0.250000 0.142527 0.571124 Li\n0.750000 0.357473 0.071124 Li\n0.750000 0.857473 0.428876 Li\n0.250000 0.774558 0.608270 Te\n0.250000 0.274558 0.891730 Te\n0.750000 0.725442 0.108270 Te\n0.750000 0.225442 0.391730 Te\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.04114223477203147,
"volume": 291.6710787951074,
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"formula_full": "Na4 Li4 Te4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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}