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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=3535",
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"results": [
{
"id": "jvasp-19864",
"created_at": "2022-09-04T14:36:36.414749Z",
"updated_at": "2022-09-04T14:36:36.414782Z",
"structure_string": "Er1 Pd1\n1.0\n3.459621 0.000000 -0.000000\n0.000000 3.459621 0.000000\n0.000000 0.000000 3.459621\nEr Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Pd\n",
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{
"id": "jvasp-38239",
"created_at": "2022-09-04T14:37:53.963119Z",
"updated_at": "2022-09-04T14:37:53.963139Z",
"structure_string": "Rb3 Mn1\n1.0\n-3.371504 3.371504 4.845859\n3.371504 -3.371504 4.845859\n3.371504 3.371504 -4.845859\nRb Mn\n3 1\ndirect\n0.749999 0.250000 0.499999 Rb\n0.250000 0.749999 0.499999 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Mn\n",
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"formula_full": "Rb3 Mn1",
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"spacegroup": 225
},
{
"id": "jvasp-112526",
"created_at": "2022-09-04T14:38:41.815924Z",
"updated_at": "2022-09-04T14:38:41.815956Z",
"structure_string": "K4 Ti2 O4 F8\n1.0\n5.994923 -0.053961 0.000000\n-1.003891 5.910517 0.000000\n-0.000000 -0.000000 7.563753\nK Ti O F\n4 2 4 8\ndirect\n0.976755 0.501492 0.250000 K\n0.498508 0.023244 0.750000 K\n0.023244 0.498508 0.750000 K\n0.501492 0.976756 0.250000 K\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.542581 0.542581 0.750000 O\n0.457419 0.457420 0.250000 O\n0.003864 0.003864 0.250000 O\n-0.003864 -0.003864 0.750000 O\n0.251448 0.251448 -0.006176 F\n0.789422 0.210578 0.500000 F\n0.789422 0.210578 -0.000000 F\n0.210578 0.789422 0.500000 F\n0.210578 0.789422 -0.000000 F\n0.251448 0.251448 0.506176 F\n0.748552 0.748553 0.493824 F\n0.748552 0.748553 0.006176 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Ti",
"O",
"F"
],
"chemical_system": "F-K-O-Ti",
"density": 2.904804743674384,
"density_atomic": 0.06726521809522727,
"volume": 267.59743757193246,
"volume_molar": 8.952830200408277,
"formula_full": "K4 Ti2 O4 F8",
"formula_reduced": "K2Ti(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 0.523553607037037,
"spacegroup": 63
},
{
"id": "jvasp-105501",
"created_at": "2022-09-04T14:38:47.637226Z",
"updated_at": "2022-09-04T14:38:47.637256Z",
"structure_string": "Ga2 Ge2 Te4\n1.0\n4.148146 0.000000 0.000000\n-2.074073 3.592400 0.000000\n-0.000000 -0.000000 17.200362\nGa Ge Te\n2 2 4\ndirect\n0.333334 0.666667 0.331779 Ga\n0.666668 0.333333 0.668221 Ga\n0.666668 0.333333 0.824266 Ge\n0.333334 0.666667 0.175734 Ge\n0.333334 0.666667 0.908113 Te\n0.666668 0.333333 0.091887 Te\n0.666668 0.333333 0.407848 Te\n0.333334 0.666667 0.592152 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ge",
"Te"
],
"chemical_system": "Ga-Ge-Te",
"density": 5.151203933614258,
"density_atomic": 0.031211430824710593,
"volume": 256.31634912636787,
"volume_molar": 19.29466416910363,
"formula_full": "Ga2 Ge2 Te4",
"formula_reduced": "GaGeTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5235484520833333,
"spacegroup": 164
},
{
"id": "jvasp-86076",
"created_at": "2022-09-04T14:36:20.417568Z",
"updated_at": "2022-09-04T14:36:20.417597Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717214 0.000000 -0.894776\n-0.169724 4.714160 -0.894776\n0.549961 0.570118 15.781212\nRb Mn Cl\n3 2 7\ndirect\n0.187504 0.187504 0.375009 Rb\n0.812496 0.812496 0.624990 Rb\n0.500000 0.500000 -0.000000 Rb\n0.372835 0.372835 0.745670 Mn\n0.627165 0.627165 0.254330 Mn\n0.705471 0.705471 0.410941 Cl\n0.111298 0.611298 0.222594 Cl\n0.388703 0.888703 0.777405 Cl\n0.888702 0.388703 0.777405 Cl\n0.294529 0.294529 0.589058 Cl\n0.000000 0.000000 0.000000 Cl\n0.611297 0.111298 0.222594 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Cl"
],
"chemical_system": "Cl-Mn-Rb",
"density": 2.868073620429172,
"density_atomic": 0.0337314918080435,
"volume": 355.75064596278895,
"volume_molar": 17.853170545407007,
"formula_full": "Rb3 Mn2 Cl7",
"formula_reduced": "Rb3Mn2Cl7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 139
},
{
"id": "jvasp-86676",
"created_at": "2022-09-04T14:35:41.147129Z",
"updated_at": "2022-09-04T14:35:41.147162Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717301 0.000000 -0.894793\n-0.169728 4.714247 -0.894793\n0.550048 0.570208 15.781909\nRb Mn Cl\n3 2 7\ndirect\n0.187515 0.187516 0.375032 Rb\n0.812484 0.812485 0.624969 Rb\n0.500000 0.500000 0.000000 Rb\n0.372829 0.372830 0.745659 Mn\n0.627170 0.627171 0.254342 Mn\n0.705470 0.705471 0.410941 Cl\n0.111308 0.611309 0.222616 Cl\n0.388691 0.888692 0.777384 Cl\n0.888691 0.388692 0.777384 Cl\n0.294529 0.294530 0.589059 Cl\n0.000000 0.000000 0.000000 Cl\n0.611308 0.111309 0.222616 Cl\n",
"nsites": 12,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Mn-Rb",
"density": 2.8678366924624665,
"density_atomic": 0.03372870529178706,
"volume": 355.78003650564085,
"volume_molar": 17.854645495290896,
"formula_full": "Rb3 Mn2 Cl7",
"formula_reduced": "Rb3Mn2Cl7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 139
},
{
"id": "jvasp-75014",
"created_at": "2022-09-04T14:36:11.160134Z",
"updated_at": "2022-09-04T14:36:11.160162Z",
"structure_string": "Be1 Zn1 Pd1\n1.0\n1.397331 -2.420248 0.000000\n1.397331 2.420248 -0.000000\n0.000000 -0.000000 5.849222\nBe Zn Pd\n1 1 1\ndirect\n0.000000 0.000000 0.984811 Be\n0.666667 0.333333 0.319056 Zn\n0.333333 0.666667 0.696132 Pd\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Zn",
"Pd"
],
"chemical_system": "Be-Pd-Zn",
"density": 7.590303996704378,
"density_atomic": 0.07582876630690354,
"volume": 39.56282221258922,
"volume_molar": 7.941762807568897,
"formula_full": "Be1 Zn1 Pd1",
"formula_reduced": "BeZnPd",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5232907333333332,
"spacegroup": 156
},
{
"id": "jvasp-90857",
"created_at": "2022-09-04T14:35:49.505636Z",
"updated_at": "2022-09-04T14:35:49.505651Z",
"structure_string": "Ge4 Te4\n1.0\n0.000000 4.247010 -0.000000\n0.000000 -0.000000 4.345125\n12.161325 0.000000 0.000000\nGe Te\n4 4\ndirect\n0.250000 0.203498 0.634647 Ge\n0.250000 0.296502 0.134647 Ge\n0.750000 0.796503 0.365353 Ge\n0.750000 0.703499 0.865354 Ge\n0.250000 0.254638 0.873884 Te\n0.250000 0.245362 0.373884 Te\n0.750000 0.745363 0.126116 Te\n0.750000 0.754639 0.626117 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.926434275013275,
"density_atomic": 0.03564704496739126,
"volume": 224.42252947805733,
"volume_molar": 16.893800777901383,
"formula_full": "Ge4 Te4",
"formula_reduced": "GeTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.5230518583333335,
"spacegroup": 62
},
{
"id": "jvasp-96897",
"created_at": "2022-09-04T14:36:32.404892Z",
"updated_at": "2022-09-04T14:36:32.404919Z",
"structure_string": "Ce2 Ag2 Pb2\n1.0\n4.905149 0.000000 0.000000\n-2.452574 4.247984 -0.000000\n0.000000 0.000000 7.513181\nCe Ag Pb\n2 2 2\ndirect\n0.000000 0.000000 -0.000256 Ce\n0.000000 0.000000 0.499744 Ce\n0.666667 0.333333 0.304410 Ag\n0.333334 0.666666 0.804410 Ag\n0.333334 0.666666 0.222946 Pb\n0.666667 0.333333 0.722946 Pb\n",
"nsites": 6,
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"elements": [
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"Ag",
"Pb"
],
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"density": 9.656224269741138,
"density_atomic": 0.038325896493730534,
"volume": 156.552110946224,
"volume_molar": 15.71298080655496,
"formula_full": "Ce2 Ag2 Pb2",
"formula_reduced": "CeAgPb",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5229778600000001,
"spacegroup": 186
},
{
"id": "jvasp-66291",
"created_at": "2022-09-04T14:35:47.410593Z",
"updated_at": "2022-09-04T14:35:47.410621Z",
"structure_string": "Ba1 Sb1 Te1\n1.0\n-0.000000 4.004124 4.004124\n4.004124 -0.000000 4.004124\n4.004124 4.004124 -0.000000\nBa Sb Te\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Te\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.000991527385423,
"density_atomic": 0.023365157034932717,
"volume": 128.39631231730084,
"volume_molar": 25.774022194656915,
"formula_full": "Ba1 Sb1 Te1",
"formula_reduced": "BaSbTe",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5229566122222222,
"spacegroup": 216
},
{
"id": "jvasp-92545",
"created_at": "2022-09-04T14:36:33.627140Z",
"updated_at": "2022-09-04T14:36:33.627166Z",
"structure_string": "Tm1 Au4\n1.0\n0.000000 0.000000 4.178229\n-3.372850 3.372850 2.089115\n-3.372850 -3.372850 2.089115\nTm Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.600478 0.599874 0.199169 Au\n0.399520 0.400125 0.800831 Au\n0.200352 0.199169 0.400125 Au\n0.799646 0.800831 0.599874 Au\n",
"nsites": 5,
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],
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"density": 16.712991615216573,
"density_atomic": 0.05259612089197651,
"volume": 95.06404493725212,
"volume_molar": 11.449781196541954,
"formula_full": "Tm1 Au4",
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"energy_above_hull": 0.522920906,
"spacegroup": 87
},
{
"id": "jvasp-12518",
"created_at": "2022-09-04T14:38:11.395782Z",
"updated_at": "2022-09-04T14:38:11.395807Z",
"structure_string": "Hg8 Br4 N4\n1.0\n3.366241 -5.830501 -0.000000\n3.366241 5.830501 -0.000000\n-0.000000 -0.000000 11.395951\nHg Br N\n8 4 4\ndirect\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.000000 Hg\n-0.000000 0.500000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.666667 0.333333 0.250000 Hg\n0.333333 0.666667 0.750000 Hg\n0.000000 0.000000 0.500000 Br\n0.333333 0.666667 0.250000 Br\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.750000 Br\n0.333333 0.666667 0.931165 N\n0.666667 0.333333 0.068835 N\n0.333333 0.666667 0.568835 N\n0.666667 0.333333 0.431165 N\n",
"nsites": 16,
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],
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"formula_full": "Hg8 Br4 N4",
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"formula_anonymous": "ABC2",
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}
]
}