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{
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{
"id": "jvasp-53161",
"created_at": "2022-09-04T14:37:33.681552Z",
"updated_at": "2022-09-04T14:37:33.681583Z",
"structure_string": "Rb2 Bi2 F6\n1.0\n4.971538 0.006454 1.501355\n-0.645811 5.179750 -0.031704\n2.319131 -0.855871 8.218059\nRb Bi F\n2 2 6\ndirect\n0.508605 0.492179 0.373691 Rb\n-0.007145 0.006952 0.375966 Rb\n0.924986 -0.015704 -0.064277 Bi\n0.576378 0.514749 0.813964 Bi\n0.910100 0.533231 0.498796 F\n0.502664 0.270046 0.049039 F\n-0.001391 0.228933 0.700646 F\n0.098110 0.676458 0.049596 F\n0.591286 -0.034081 0.250919 F\n0.403296 0.822630 0.700122 F\n",
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"volume": 194.3195682401144,
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"formula_full": "Rb2 Bi2 F6",
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{
"id": "jvasp-18117",
"created_at": "2022-09-04T14:37:27.034805Z",
"updated_at": "2022-09-04T14:37:27.034818Z",
"structure_string": "Yb3 In3 Pd3\n1.0\n3.788002 -6.561012 -0.000000\n3.788002 6.561012 0.000000\n-0.000000 0.000000 3.972379\nYb In Pd\n3 3 3\ndirect\n0.404352 -0.000000 0.500000 Yb\n0.595647 0.595647 0.500000 Yb\n-0.000000 0.404352 0.500000 Yb\n0.739010 -0.000000 0.000000 In\n0.260990 0.260990 0.000000 In\n-0.000000 0.739010 0.000000 In\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 9,
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"elements": [
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"volume": 197.4520762057688,
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"formula_full": "Yb3 In3 Pd3",
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"spacegroup": 189
},
{
"id": "jvasp-80619",
"created_at": "2022-09-04T14:37:18.317842Z",
"updated_at": "2022-09-04T14:37:18.317869Z",
"structure_string": "K1 Tl1 Hg2\n1.0\n-11.222421 0.000000 -6.479268\n-7.228802 -1.586811 -0.437884\n-5.402377 3.579096 -3.601343\nK Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 -0.000000 -0.000000 Tl\n0.736538 -0.000001 -0.000000 Hg\n0.263462 -0.000000 -0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Hg-K-Tl",
"density": 7.567468793493846,
"density_atomic": 0.028276765538432034,
"volume": 141.4588947439355,
"volume_molar": 21.297134397550092,
"formula_full": "K1 Tl1 Hg2",
"formula_reduced": "KTlHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-8352",
"created_at": "2022-09-04T14:37:17.153898Z",
"updated_at": "2022-09-04T14:37:17.153909Z",
"structure_string": "Mn1 Zn1 F6\n1.0\n4.424387 0.079196 2.932022\n1.615142 4.119805 2.932022\n0.113910 0.079196 5.306503\nMn Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.499999 Zn\n0.374341 0.094445 0.767810 F\n0.094444 0.767810 0.374341 F\n0.232189 0.625659 0.905555 F\n0.905556 0.232190 0.625657 F\n0.625659 0.905556 0.232189 F\n0.767811 0.374341 0.094443 F\n",
"nsites": 8,
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"elements": [
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"Zn",
"F"
],
"chemical_system": "F-Mn-Zn",
"density": 4.137694734310411,
"density_atomic": 0.08506631308179582,
"volume": 94.04427804820423,
"volume_molar": 7.0793485009858,
"formula_full": "Mn1 Zn1 F6",
"formula_reduced": "MnZnF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-107599",
"created_at": "2022-09-04T14:37:17.123148Z",
"updated_at": "2022-09-04T14:37:17.123168Z",
"structure_string": "K2 Na1 Ce1 Br6\n1.0\n6.961525 -0.000000 4.019238\n2.320508 6.563388 4.019238\n-0.000000 -0.000000 8.038476\nK Na Ce Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747482 0.252517 0.252518 Br\n0.252517 0.252517 0.747483 Br\n0.252517 0.747483 0.747483 Br\n0.252517 0.747483 0.252517 Br\n0.747482 0.252517 0.747484 Br\n0.747483 0.747483 0.252518 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-K-Na",
"density": 3.258466978175187,
"density_atomic": 0.027226625315190375,
"volume": 367.28753138644635,
"volume_molar": 22.11857213402098,
"formula_full": "K2 Na1 Ce1 Br6",
"formula_reduced": "K2NaCeBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-22526",
"created_at": "2022-09-04T14:37:18.288987Z",
"updated_at": "2022-09-04T14:37:18.289006Z",
"structure_string": "Sr2 Br2 F2\n1.0\n4.224630 0.000000 0.000000\n-0.000000 4.224630 0.000000\n-0.000000 0.000000 7.332647\nSr Br F\n2 2 2\ndirect\n0.750000 0.750000 0.812449 Sr\n0.250000 0.250000 0.187551 Sr\n0.250000 0.250000 0.646907 Br\n0.750000 0.750000 0.353094 Br\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Br",
"F"
],
"chemical_system": "Br-F-Sr",
"density": 4.733386413392521,
"density_atomic": 0.04584723138947646,
"volume": 130.8694073373689,
"volume_molar": 13.135233202723539,
"formula_full": "Sr2 Br2 F2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-80013",
"created_at": "2022-09-04T14:37:18.233407Z",
"updated_at": "2022-09-04T14:37:18.233429Z",
"structure_string": "Yb1 In1 Hg2\n1.0\n0.000000 3.636749 3.636749\n3.636749 -0.000000 3.636749\n3.636749 3.636749 -0.000000\nYb In Hg\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Yb\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"In",
"Hg"
],
"chemical_system": "Hg-In-Yb",
"density": 11.893845456425144,
"density_atomic": 0.04158052910929801,
"volume": 96.1988720606622,
"volume_molar": 14.483078712563477,
"formula_full": "Yb1 In1 Hg2",
"formula_reduced": "YbInHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-81079",
"created_at": "2022-09-04T14:37:18.215106Z",
"updated_at": "2022-09-04T14:37:18.215126Z",
"structure_string": "Rb2 Hg1 Te1\n1.0\n-14.190831 3.591013 -2.328982\n-10.348295 0.833689 1.442844\n-8.600071 5.778414 -1.585171\nRb Hg Te\n2 1 1\ndirect\n0.749802 0.000164 0.000163 Rb\n0.250198 -0.000163 -0.000164 Rb\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
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"Hg",
"Te"
],
"chemical_system": "Hg-Rb-Te",
"density": 5.307174748789198,
"density_atomic": 0.025613235134540144,
"volume": 156.16926089144792,
"volume_molar": 23.511831786836563,
"formula_full": "Rb2 Hg1 Te1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-41014",
"created_at": "2022-09-04T14:37:33.737748Z",
"updated_at": "2022-09-04T14:37:33.737770Z",
"structure_string": "Ba1 Hg2 Pb1\n1.0\n0.000000 3.952445 3.952445\n3.952445 -0.000000 3.952445\n3.952445 3.952445 -0.000000\nBa Hg Pb\n1 2 1\ndirect\n0.249999 0.249999 0.249999 Ba\n0.000000 0.000000 0.000000 Hg\n0.499998 0.499998 0.499998 Hg\n0.749999 0.749999 0.749999 Pb\n",
"nsites": 4,
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"Hg",
"Pb"
],
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"density": 10.0274340866621,
"density_atomic": 0.032391606651067786,
"volume": 123.48878038342504,
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"formula_full": "Ba1 Hg2 Pb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-57174",
"created_at": "2022-09-04T14:37:33.806856Z",
"updated_at": "2022-09-04T14:37:33.806876Z",
"structure_string": "Na4 Ni4 F12\n1.0\n5.346565 0.000000 0.000000\n0.000000 5.576620 0.000000\n0.000000 0.000000 7.686630\nNa Ni F\n4 4 12\ndirect\n0.018534 0.935800 0.750000 Na\n0.518534 0.564200 0.250000 Na\n0.481467 0.435800 0.750000 Na\n0.981467 0.064200 0.250000 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.610476 0.038486 0.750000 F\n0.110475 0.461514 0.250000 F\n0.692962 0.301950 0.056907 F\n0.192962 0.198050 0.943093 F\n0.807039 0.801950 0.443093 F\n0.192962 0.198050 0.556907 F\n0.307039 0.698050 0.943093 F\n0.807039 0.801950 0.056907 F\n0.389525 0.961514 0.250000 F\n0.692962 0.301950 0.443093 F\n0.307039 0.698050 0.556907 F\n0.889525 0.538486 0.750000 F\n",
"nsites": 20,
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"density": 4.019166199558492,
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"volume": 229.1827253605913,
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"formula_full": "Na4 Ni4 F12",
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"spacegroup": 62
},
{
"id": "jvasp-24628",
"created_at": "2022-09-04T14:37:18.173195Z",
"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.119163909767298,
"density_atomic": 0.03613167535247284,
"volume": 387.4716537062499,
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"formula_full": "Hg6 Se4 Cl4",
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},
{
"id": "jvasp-79936",
"created_at": "2022-09-04T14:37:17.162660Z",
"updated_at": "2022-09-04T14:37:17.162688Z",
"structure_string": "Zn3 Pd1\n1.0\n-1.881875 1.881875 4.092049\n1.881875 -1.881875 4.092049\n1.881875 1.881875 -4.092049\nZn Pd\n3 1\ndirect\n0.750000 0.249999 0.500001 Zn\n0.249999 0.750000 0.500001 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Pd\n",
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}
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}