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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=191",
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"results": [
{
"id": "jvasp-104821",
"created_at": "2022-09-04T14:36:56.883462Z",
"updated_at": "2022-09-04T14:36:56.883481Z",
"structure_string": "Rb2 Na1 Pr1 Br6\n1.0\n6.985231 -0.000000 4.032925\n2.328410 6.585739 4.032925\n-0.000000 -0.000000 8.065850\nRb Na Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Pr\n0.747607 0.252393 0.252394 Br\n0.252393 0.252393 0.747607 Br\n0.252393 0.747607 0.747607 Br\n0.252393 0.747607 0.252394 Br\n0.747607 0.252393 0.747607 Br\n0.747607 0.747607 0.252394 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.64397324386725,
"density_atomic": 0.02695036000700394,
"volume": 371.0525572720057,
"volume_molar": 22.3453072924998,
"formula_full": "Rb2 Na1 Pr1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-106225",
"created_at": "2022-09-04T14:36:57.334572Z",
"updated_at": "2022-09-04T14:36:57.334581Z",
"structure_string": "Rb3 Lu1 Cl6\n1.0\n6.843047 -0.000000 3.950835\n2.281016 6.451686 3.950835\n-0.000000 0.000000 7.901670\nRb Lu Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 Lu\n0.771017 0.228984 0.228983 Cl\n0.228984 0.228984 0.771016 Cl\n0.228984 0.771017 0.771015 Cl\n0.228984 0.771017 0.228983 Cl\n0.771017 0.228984 0.771015 Cl\n0.771017 0.771017 0.228982 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 348.8523343133923,
"volume_molar": 21.008378616898263,
"formula_full": "Rb3 Lu1 Cl6",
"formula_reduced": "Rb3LuCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-101511",
"created_at": "2022-09-04T14:36:40.443213Z",
"updated_at": "2022-09-04T14:36:40.443234Z",
"structure_string": "Rb2 In1 Ag1 Br6\n1.0\n6.728498 0.000000 3.884700\n2.242833 6.343689 3.884700\n0.000000 0.000000 7.769400\nRb In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.753433 0.246568 0.246567 Br\n0.246567 0.246568 0.753433 Br\n0.246567 0.753433 0.753433 Br\n0.246567 0.753433 0.246567 Br\n0.753433 0.246568 0.753432 Br\n0.753432 0.753433 0.246567 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-In-Rb",
"density": 4.3715820339572256,
"density_atomic": 0.030154526098717056,
"volume": 331.62517518142846,
"volume_molar": 19.97093484502221,
"formula_full": "Rb2 In1 Ag1 Br6",
"formula_reduced": "Rb2InAgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-12913",
"created_at": "2022-09-04T14:36:57.416883Z",
"updated_at": "2022-09-04T14:36:57.416912Z",
"structure_string": "Sb2 I4 F12\n1.0\n5.731680 0.123885 0.131891\n1.169031 7.893459 0.076433\n1.408432 1.591540 7.985302\nSb I F\n2 4 12\ndirect\n0.435630 0.300163 0.321608 Sb\n0.564369 0.699837 0.678391 Sb\n0.116938 0.247203 0.935836 I\n0.883062 0.752796 0.064163 I\n0.877183 0.111123 0.769282 I\n0.122816 0.888877 0.230717 I\n0.445217 0.825615 0.478198 F\n0.554783 0.174385 0.521801 F\n0.417233 0.879762 0.801877 F\n0.582767 0.120238 0.198123 F\n0.691090 0.580551 0.881835 F\n0.717673 0.413641 0.244941 F\n0.282327 0.586359 0.755058 F\n0.272141 0.484013 0.430654 F\n0.844516 0.819265 0.613260 F\n0.155483 0.180734 0.386739 F\n0.308910 0.419448 0.118164 F\n0.727858 0.515987 0.569346 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"I",
"F"
],
"chemical_system": "F-I-Sb",
"density": 4.538783521874178,
"density_atomic": 0.05024901162507802,
"volume": 358.2160010290959,
"volume_molar": 11.98459544823067,
"formula_full": "Sb2 I4 F12",
"formula_reduced": "Sb(IF3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 2
},
{
"id": "jvasp-105258",
"created_at": "2022-09-04T14:36:56.643974Z",
"updated_at": "2022-09-04T14:36:56.643999Z",
"structure_string": "Sr6 Sm2\n1.0\n8.030660 -0.000000 0.000000\n-4.015330 6.954756 0.000000\n-0.000000 -0.000000 6.487628\nSr Sm\n6 2\ndirect\n0.171634 0.343268 0.250000 Sr\n0.656733 0.828367 0.250000 Sr\n0.171634 0.828367 0.250000 Sr\n0.828366 0.656733 0.750000 Sr\n0.343268 0.171634 0.750000 Sr\n0.828366 0.171634 0.750000 Sr\n0.333334 0.666667 0.750000 Sm\n0.666667 0.333334 0.250000 Sm\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Sm"
],
"chemical_system": "Sm-Sr",
"density": 3.787401526588922,
"density_atomic": 0.022078568429059017,
"volume": 362.3423332769478,
"volume_molar": 27.275956678757648,
"formula_full": "Sr6 Sm2",
"formula_reduced": "Sr3Sm",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-106415",
"created_at": "2022-09-04T14:36:56.483714Z",
"updated_at": "2022-09-04T14:36:56.483734Z",
"structure_string": "K3 Nd1 Cl6\n1.0\n6.872496 -0.000000 3.967838\n2.290832 6.479452 3.967838\n-0.000000 -0.000000 7.935675\nK Nd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Nd\n0.758654 0.241346 0.241347 Cl\n0.241346 0.241346 0.758654 Cl\n0.241346 0.758653 0.758654 Cl\n0.241346 0.758653 0.241347 Cl\n0.758654 0.241346 0.758654 Cl\n0.758654 0.758653 0.241347 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Nd",
"Cl"
],
"chemical_system": "Cl-K-Nd",
"density": 2.2285597281465472,
"density_atomic": 0.02829849597674953,
"volume": 353.37567085601125,
"volume_molar": 21.280780310543292,
"formula_full": "K3 Nd1 Cl6",
"formula_reduced": "K3NdCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100958",
"created_at": "2022-09-04T14:36:40.665648Z",
"updated_at": "2022-09-04T14:36:40.665676Z",
"structure_string": "Ca1 Ac1 Tl2\n1.0\n4.910937 -0.000000 2.835331\n1.636979 4.630076 2.835331\n-0.000000 -0.000000 5.670662\nCa Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.499999 Ac\n0.750000 0.750001 0.749999 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Ac",
"Tl"
],
"chemical_system": "Ac-Ca-Tl",
"density": 8.703815993802339,
"density_atomic": 0.031022282389727276,
"volume": 128.93957800231232,
"volume_molar": 19.412307206623108,
"formula_full": "Ca1 Ac1 Tl2",
"formula_reduced": "CaAcTl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-105473",
"created_at": "2022-09-04T14:36:56.472084Z",
"updated_at": "2022-09-04T14:36:56.472110Z",
"structure_string": "K1 Na4 Cl5\n1.0\n4.020851 0.005335 16.349657\n1.985422 3.496480 16.349657\n0.009151 0.005335 16.836818\nK Na Cl\n1 4 5\ndirect\n0.000000 0.000000 0.000000 K\n0.595498 0.595501 0.595499 Na\n0.198477 0.198478 0.198477 Na\n0.801521 0.801525 0.801523 Na\n0.404500 0.404502 0.404501 Na\n0.706194 0.706197 0.706196 Cl\n0.499999 0.500001 0.500000 Cl\n0.103011 0.103011 0.103011 Cl\n0.293804 0.293805 0.293805 Cl\n0.896987 0.896991 0.896989 Cl\n",
"nsites": 10,
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"elements": [
"K",
"Na",
"Cl"
],
"chemical_system": "Cl-K-Na",
"density": 2.170997808296871,
"density_atomic": 0.04240384534478632,
"volume": 235.82766889865403,
"volume_molar": 14.201874172103688,
"formula_full": "K1 Na4 Cl5",
"formula_reduced": "KNa4Cl5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-80104",
"created_at": "2022-09-04T14:37:05.724163Z",
"updated_at": "2022-09-04T14:37:05.724191Z",
"structure_string": "Zn3 Sb1\n1.0\n-2.106037 2.106037 4.389661\n2.106037 -2.106037 4.389661\n2.106037 2.106037 -4.389661\nZn Sb\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.499999 0.499999 0.000000 Zn\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Sb-Zn",
"density": 6.780090574432927,
"density_atomic": 0.0513614202076117,
"volume": 77.87946641333733,
"volume_molar": 11.725027726370243,
"formula_full": "Zn3 Sb1",
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"spacegroup": 139
},
{
"id": "jvasp-49631",
"created_at": "2022-09-04T14:36:42.647820Z",
"updated_at": "2022-09-04T14:36:42.647846Z",
"structure_string": "Mg4 Sb4 F20\n1.0\n0.000000 5.607307 0.028622\n10.070110 0.000000 0.000000\n0.000000 -4.020165 -6.900382\nMg Sb F\n4 4 20\ndirect\n0.470083 0.026358 0.189150 Mg\n0.529917 0.526358 0.310850 Mg\n0.529916 0.973642 0.810850 Mg\n0.470083 0.473642 0.689150 Mg\n0.052122 0.777933 0.327783 Sb\n0.947878 0.277933 0.172217 Sb\n0.947878 0.222067 0.672217 Sb\n0.052122 0.722067 0.827783 Sb\n0.195575 0.082459 0.651759 F\n0.161800 0.155006 0.054575 F\n0.838200 0.655006 0.445425 F\n0.691579 0.176565 0.385007 F\n0.161799 0.344994 0.554575 F\n0.308422 0.676565 0.114993 F\n0.804424 0.582459 0.848240 F\n0.838200 0.844994 0.945425 F\n0.804425 0.917541 0.348241 F\n0.644753 0.100498 0.037253 F\n0.355246 0.899502 0.962747 F\n0.644753 0.399502 0.537253 F\n0.691578 0.323435 0.885007 F\n0.355247 0.600498 0.462747 F\n0.282443 0.560588 0.811991 F\n0.717556 0.060588 0.688009 F\n0.717557 0.439412 0.188009 F\n0.282443 0.939412 0.311991 F\n0.195576 0.417541 0.151760 F\n0.308421 0.823435 0.614993 F\n",
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"density_atomic": 0.07207585313795033,
"volume": 388.47961946990915,
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"formula_full": "Mg4 Sb4 F20",
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},
{
"id": "jvasp-3021",
"created_at": "2022-09-04T14:36:42.671325Z",
"updated_at": "2022-09-04T14:36:42.671354Z",
"structure_string": "K2 Zn1 F4\n1.0\n3.911531 0.000000 -1.156693\n-0.342051 3.896547 -1.156693\n-0.005612 -0.006127 7.173079\nK Zn F\n2 1 4\ndirect\n0.354401 0.354401 0.708802 K\n0.645599 0.645599 0.291199 K\n0.000000 0.000000 0.000000 Zn\n0.500000 -0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.843608 0.843608 0.687216 F\n0.156392 0.156392 0.312785 F\n",
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"volume": 109.27278882215235,
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"formula_full": "K2 Zn1 F4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-101521",
"created_at": "2022-09-04T14:36:42.700412Z",
"updated_at": "2022-09-04T14:36:42.700444Z",
"structure_string": "Rb2 Na1 Tl1 I6\n1.0\n7.411820 -0.000000 4.279216\n2.470607 6.987931 4.279216\n-0.000000 -0.000000 8.558432\nRb Na Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.751881 0.248119 0.248119 I\n0.248119 0.248119 0.751881 I\n0.248119 0.751881 0.751881 I\n0.248119 0.751881 0.248119 I\n0.751881 0.248119 0.751881 I\n0.751882 0.751881 0.248119 I\n",
"nsites": 10,
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],
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"density": 4.344505672807483,
"density_atomic": 0.02255964825181781,
"volume": 443.2693226586199,
"volume_molar": 26.694302556400665,
"formula_full": "Rb2 Na1 Tl1 I6",
"formula_reduced": "Rb2NaTlI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}