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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=1062",
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"results": [
{
"id": "jvasp-102372",
"created_at": "2022-09-04T14:36:41.167383Z",
"updated_at": "2022-09-04T14:36:41.167404Z",
"structure_string": "K2 Li1 Ta1 Br6\n1.0\n6.469249 -0.000000 3.735023\n2.156416 6.099266 3.735023\n-0.000000 -0.000000 7.470045\nK Li Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ta\n0.748174 0.748174 0.251826 Br\n0.748174 0.251827 0.251826 Br\n0.251827 0.251827 0.748174 Br\n0.748174 0.251827 0.748174 Br\n0.251827 0.748174 0.251826 Br\n0.251827 0.748174 0.748173 Br\n",
"nsites": 10,
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"volume": 294.75057401528915,
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"formula_full": "K2 Li1 Ta1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-53455",
"created_at": "2022-09-04T14:38:29.870913Z",
"updated_at": "2022-09-04T14:38:29.870936Z",
"structure_string": "Yb12 Dy4 Sb12\n1.0\n9.320509 -0.000000 0.000000\n0.000000 9.320509 0.000000\n-0.000000 0.000000 9.320509\nYb Dy Sb\n12 4 12\ndirect\n0.822808 0.677192 0.322808 Yb\n0.430961 0.430961 0.430961 Yb\n0.172902 0.827098 0.327098 Yb\n0.322808 0.822808 0.677192 Yb\n0.672902 0.672902 0.672902 Yb\n0.327098 0.172902 0.827098 Yb\n0.930961 0.069039 0.569039 Yb\n0.677192 0.322808 0.822808 Yb\n0.827098 0.327098 0.172902 Yb\n0.177192 0.177192 0.177192 Yb\n0.569039 0.930961 0.069039 Yb\n0.069039 0.569039 0.930961 Yb\n0.428411 0.571589 0.071589 Dy\n0.928411 0.928411 0.928411 Dy\n0.571589 0.071589 0.428411 Dy\n0.071589 0.428411 0.571589 Dy\n0.870224 0.001031 0.245446 Sb\n0.498969 0.754554 0.370224 Sb\n0.254554 0.129776 0.501031 Sb\n0.629776 0.998969 0.745446 Sb\n0.998969 0.745446 0.629776 Sb\n0.754554 0.370224 0.498969 Sb\n0.370224 0.498969 0.754554 Sb\n0.001031 0.245446 0.870224 Sb\n0.745446 0.629776 0.998969 Sb\n0.129776 0.501031 0.254554 Sb\n0.501031 0.254554 0.129776 Sb\n0.245446 0.870224 0.001031 Sb\n",
"nsites": 28,
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"elements": [
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"Sb"
],
"chemical_system": "Dy-Sb-Yb",
"density": 8.58806649006592,
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"volume": 809.6902141288365,
"volume_molar": 17.41453014813712,
"formula_full": "Yb12 Dy4 Sb12",
"formula_reduced": "Yb3DySb3",
"formula_anonymous": "AB3C3",
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"spacegroup": 198
},
{
"id": "jvasp-102982",
"created_at": "2022-09-04T14:36:57.819855Z",
"updated_at": "2022-09-04T14:36:57.819886Z",
"structure_string": "Sm2 Ga1 Ag1\n1.0\n4.491155 -0.000000 2.592969\n1.497052 4.234302 2.592969\n-0.000000 -0.000000 5.185939\nSm Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750001 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
"chemical_system": "Ag-Ga-Sm",
"density": 8.053642923405691,
"density_atomic": 0.04055951132424881,
"volume": 98.62051759012614,
"volume_molar": 14.84766596879489,
"formula_full": "Sm2 Ga1 Ag1",
"formula_reduced": "Sm2GaAg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-110215",
"created_at": "2022-09-04T14:38:27.310529Z",
"updated_at": "2022-09-04T14:38:27.310554Z",
"structure_string": "Mg3 Zn1 O4\n1.0\n2.972654 0.000599 9.497819\n1.452107 2.593850 9.497819\n0.001021 0.000599 9.952147\nMg Zn O\n3 1 4\ndirect\n0.249483 0.249484 0.249483 Mg\n0.499999 0.500001 0.500000 Mg\n0.750516 0.750518 0.750517 Mg\n0.000000 0.000000 0.000000 Zn\n0.125286 0.125286 0.125286 O\n0.376823 0.376823 0.376823 O\n0.623176 0.623178 0.623177 O\n0.874713 0.874715 0.874715 O\n",
"nsites": 8,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "Mg-O-Zn",
"density": 4.3805201705368875,
"density_atomic": 0.10430961035542914,
"volume": 76.69475490072726,
"volume_molar": 5.773332619573492,
"formula_full": "Mg3 Zn1 O4",
"formula_reduced": "Mg3ZnO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.4723876937499999,
"spacegroup": 166
},
{
"id": "jvasp-96071",
"created_at": "2022-09-04T14:35:58.529860Z",
"updated_at": "2022-09-04T14:35:58.529884Z",
"structure_string": "Eu2 Al4 Cl16\n1.0\n6.800734 0.000000 0.000000\n0.000000 6.444818 -0.346929\n0.000000 0.285827 12.999106\nEu Al Cl\n2 4 16\ndirect\n0.175887 0.500000 0.250000 Eu\n0.824112 0.500001 0.750000 Eu\n0.258048 0.665561 0.912429 Al\n0.258048 0.334440 0.587571 Al\n0.741952 0.334440 0.087571 Al\n0.741952 0.665561 0.412429 Al\n0.845572 0.645287 0.128530 Cl\n0.154427 0.354714 0.871470 Cl\n0.154427 0.645287 0.628530 Cl\n0.491510 0.233518 0.178309 Cl\n0.491510 0.766483 0.321692 Cl\n0.508489 0.766483 0.821692 Cl\n0.508489 0.233518 0.678309 Cl\n0.001459 0.840974 0.371338 Cl\n0.998540 0.840975 0.871339 Cl\n0.660984 0.289085 0.926976 Cl\n0.660984 0.710916 0.573024 Cl\n0.339015 0.710916 0.073024 Cl\n0.339015 0.289085 0.426976 Cl\n0.845572 0.354714 0.371470 Cl\n0.001459 0.159026 0.128662 Cl\n0.998540 0.159026 0.628662 Cl\n",
"nsites": 22,
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"elements": [
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"Al",
"Cl"
],
"chemical_system": "Al-Cl-Eu",
"density": 2.850253109249881,
"density_atomic": 0.03856816755995973,
"volume": 570.4185962633006,
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"formula_full": "Eu2 Al4 Cl16",
"formula_reduced": "Eu(AlCl4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 13
},
{
"id": "jvasp-114809",
"created_at": "2022-09-04T14:38:42.044698Z",
"updated_at": "2022-09-04T14:38:42.044732Z",
"structure_string": "Rb1 S1 Cl1\n1.0\n7.194880 0.000000 0.000000\n0.000000 7.194880 0.000000\n0.000000 -0.000000 7.979223\nRb S Cl\n1 1 1\ndirect\n0.000000 0.000000 0.367337 Rb\n0.000000 0.000000 0.726653 S\n0.000000 0.000000 -0.013038 Cl\n",
"nsites": 3,
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"elements": [
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"S",
"Cl"
],
"chemical_system": "Cl-Rb-S",
"density": 0.6150246276565652,
"density_atomic": 0.007262958156693694,
"volume": 413.05483733719944,
"volume_molar": 82.91581240145061,
"formula_full": "Rb1 S1 Cl1",
"formula_reduced": "RbSCl",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-64737",
"created_at": "2022-09-04T14:37:51.581626Z",
"updated_at": "2022-09-04T14:37:51.581659Z",
"structure_string": "Ba4 Cr1 Cd1\n1.0\n0.000000 5.075694 5.075694\n5.075694 0.000000 5.075694\n5.075694 5.075694 -0.000000\nBa Cr Cd\n4 1 1\ndirect\n0.125559 0.624813 0.624813 Ba\n0.624813 0.624813 0.624813 Ba\n0.624813 0.125559 0.624813 Ba\n0.624813 0.624813 0.125559 Ba\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 6,
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"elements": [
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"Cr",
"Cd"
],
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"density": 4.531663896244966,
"density_atomic": 0.02294219461207547,
"volume": 261.5268548389848,
"volume_molar": 26.24919220600756,
"formula_full": "Ba4 Cr1 Cd1",
"formula_reduced": "Ba4CrCd",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.4726268383333332,
"spacegroup": 216
},
{
"id": "jvasp-13388",
"created_at": "2022-09-04T14:36:49.336870Z",
"updated_at": "2022-09-04T14:36:49.336891Z",
"structure_string": "K8 Te4 Se12\n1.0\n0.000000 10.054546 0.033023\n6.571257 0.000000 0.000000\n0.000000 -3.472624 -12.637983\nK Te Se\n8 4 12\ndirect\n0.489926 0.254713 0.374481 K\n0.510075 0.754713 0.125520 K\n0.510075 0.745287 0.625519 K\n0.489926 0.245287 0.874480 K\n0.834090 0.760488 0.451422 K\n0.165910 0.260488 0.048578 K\n0.165910 0.239512 0.548578 K\n0.834091 0.739512 0.951422 K\n0.790197 0.218084 0.666418 Te\n0.209804 0.718084 0.833582 Te\n0.209803 0.781916 0.333582 Te\n0.790197 0.281916 0.166418 Te\n0.847090 0.843386 0.704463 Se\n0.472333 0.756727 0.367849 Se\n0.527668 0.256727 0.132151 Se\n0.527668 0.243273 0.632151 Se\n0.472333 0.743273 0.867849 Se\n0.175254 0.760733 0.017810 Se\n0.824746 0.260733 0.482190 Se\n0.824746 0.239267 0.982190 Se\n0.175254 0.739267 0.517810 Se\n0.152911 0.156614 0.295537 Se\n0.847089 0.656614 0.204463 Se\n0.152911 0.343386 0.795537 Se\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.524512745774961,
"density_atomic": 0.028768331381607955,
"volume": 834.2506793891972,
"volume_molar": 20.933229251697405,
"formula_full": "K8 Te4 Se12",
"formula_reduced": "K2TeSe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 14
},
{
"id": "jvasp-58872",
"created_at": "2022-09-04T14:37:01.104291Z",
"updated_at": "2022-09-04T14:37:01.104313Z",
"structure_string": "K8 Te4 Se12\n1.0\n0.000000 10.056269 0.034557\n6.570818 0.000000 0.000000\n0.000000 -3.475154 -12.636033\nK Te Se\n8 4 12\ndirect\n0.490020 0.254651 0.374449 K\n0.509980 0.754651 0.125551 K\n0.509981 0.745349 0.625551 K\n0.490020 0.245349 0.874449 K\n0.834018 0.760350 0.451539 K\n0.165982 0.260350 0.048461 K\n0.165982 0.239650 0.548461 K\n0.834018 0.739650 0.951539 K\n0.790232 0.218005 0.666518 Te\n0.209769 0.718005 0.833481 Te\n0.209768 0.781995 0.333482 Te\n0.790232 0.281995 0.166518 Te\n0.847006 0.843241 0.704565 Se\n0.472286 0.756649 0.367853 Se\n0.527714 0.256649 0.132147 Se\n0.527714 0.243351 0.632146 Se\n0.472286 0.743351 0.867853 Se\n0.175158 0.760610 0.017699 Se\n0.824843 0.260610 0.482300 Se\n0.824843 0.239390 0.982300 Se\n0.175158 0.739391 0.517699 Se\n0.152995 0.156759 0.295434 Se\n0.847006 0.656759 0.204565 Se\n0.152995 0.343241 0.795434 Se\n",
"nsites": 24,
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],
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"density": 3.5248384251669407,
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"volume": 834.1735983371744,
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"formula_full": "K8 Te4 Se12",
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"formula_anonymous": "AB2C3",
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},
{
"id": "jvasp-79697",
"created_at": "2022-09-04T14:36:52.171881Z",
"updated_at": "2022-09-04T14:36:52.171900Z",
"structure_string": "Li2 Zn1 Pd1\n1.0\n-8.488284 -0.000000 -4.900714\n-5.556740 0.134252 -0.176871\n-4.744962 2.430307 -1.582912\nLi Zn Pd\n2 1 1\ndirect\n0.744702 0.000000 0.000000 Li\n0.255297 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"volume": 61.21539018733939,
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"formula_full": "Li2 Zn1 Pd1",
"formula_reduced": "Li2ZnPd",
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"spacegroup": 71
},
{
"id": "jvasp-7729",
"created_at": "2022-09-04T14:36:39.710161Z",
"updated_at": "2022-09-04T14:36:39.710187Z",
"structure_string": "Ho1 Mg1\n1.0\n3.741690 0.000000 0.000000\n0.000000 3.741690 0.000000\n-0.000000 0.000000 3.741690\nHo Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
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"formula_full": "Ho1 Mg1",
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"spacegroup": 221
},
{
"id": "jvasp-57459",
"created_at": "2022-09-04T14:38:35.722855Z",
"updated_at": "2022-09-04T14:38:35.722886Z",
"structure_string": "Cd4 Bi4 S8 Cl4\n1.0\n4.015101 0.000000 0.000000\n0.000000 9.493691 0.000000\n0.000000 0.000000 12.703806\nCd Bi S Cl\n4 4 8 4\ndirect\n0.750000 0.496537 0.738300 Cd\n0.250000 0.503462 0.261700 Cd\n0.750000 0.996537 0.761700 Cd\n0.250000 0.003463 0.238300 Cd\n0.250000 0.300467 0.976289 Bi\n0.250000 0.800467 0.523712 Bi\n0.750000 0.199533 0.476289 Bi\n0.750000 0.699533 0.023712 Bi\n0.250000 0.748080 0.167928 S\n0.250000 0.553929 0.889103 S\n0.750000 0.446070 0.110897 S\n0.750000 0.751920 0.667928 S\n0.250000 0.248080 0.332073 S\n0.750000 0.946070 0.389103 S\n0.750000 0.251920 0.832073 S\n0.250000 0.053930 0.610897 S\n0.250000 0.427548 0.604142 Cl\n0.750000 0.572452 0.395858 Cl\n0.750000 0.072452 0.104142 Cl\n0.250000 0.927548 0.895859 Cl\n",
"nsites": 20,
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"elements": [
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"S",
"Cl"
],
"chemical_system": "Bi-Cd-Cl-S",
"density": 5.774300161084428,
"density_atomic": 0.041301381239047,
"volume": 484.24530608898067,
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"formula_full": "Cd4 Bi4 S8 Cl4",
"formula_reduced": "CdBiS2Cl",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.4730556235000001,
"spacegroup": 62
}
]
}