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"results": [
{
"id": "jvasp-34661",
"created_at": "2022-09-04T14:37:14.699883Z",
"updated_at": "2022-09-04T14:37:14.699904Z",
"structure_string": "Nd6 O9\n1.0\n3.702069 0.000000 -0.000000\n-1.851035 7.122487 -1.254107\n-0.000000 0.023249 9.040829\nNd O\n6 9\ndirect\n0.634767 0.269533 0.488890 Nd\n0.365235 0.730467 0.511110 Nd\n0.309997 0.619992 0.862070 Nd\n0.965896 0.931788 0.188627 Nd\n0.690005 0.380009 0.137930 Nd\n0.034106 0.068213 0.811372 Nd\n0.474072 0.948142 0.344507 O\n0.525930 0.051859 0.655492 O\n0.201911 0.403820 0.627788 O\n0.129442 0.258884 0.286269 O\n0.500000 -0.000000 0.000000 O\n0.870560 0.741117 0.713731 O\n0.824673 0.649344 0.026753 O\n0.175329 0.350657 0.973246 O\n0.798091 0.596181 0.372212 O\n",
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"elements": [
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"density": 7.028318227399459,
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"volume": 238.49596172408403,
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"formula_full": "Nd6 O9",
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{
"id": "jvasp-10164",
"created_at": "2022-09-04T14:37:14.758159Z",
"updated_at": "2022-09-04T14:37:14.758179Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n3.315330 -0.002165 -0.002015\n-1.653570 6.382929 -0.585428\n-1.653171 -2.005513 9.917621\nZn Sb O\n2 4 8\ndirect\n0.490340 0.733674 0.238913 Zn\n0.490076 0.233264 0.739201 Zn\n0.694619 0.302983 0.078060 Sb\n0.694061 0.802750 0.577713 Sb\n0.286331 0.164184 0.400400 Sb\n0.285839 0.663960 0.900053 Sb\n0.668072 0.562904 0.765453 O\n0.668525 0.063335 0.265671 O\n0.311901 0.903607 0.712444 O\n0.312406 0.404027 0.212659 O\n0.119394 0.340690 0.890190 O\n0.119546 0.840820 0.390240 O\n0.861145 0.626256 0.087931 O\n0.860860 0.126113 0.587870 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
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"density": 6.0147397431415826,
"density_atomic": 0.06798958981831167,
"volume": 205.91387648332852,
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"formula_full": "Zn2 Sb4 O8",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-80616",
"created_at": "2022-09-04T14:37:14.797417Z",
"updated_at": "2022-09-04T14:37:14.797445Z",
"structure_string": "Al2 Tc1 Ir1\n1.0\n-7.886525 -3.675496 -6.014766\n-5.280406 -3.045001 -0.740604\n-3.080503 0.926156 -2.993638\nAl Tc Ir\n2 1 1\ndirect\n0.753401 0.990206 0.996190 Al\n0.246598 0.009795 0.003812 Al\n0.000000 0.000000 0.000000 Tc\n0.500001 -0.000000 -0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Tc",
"Ir"
],
"chemical_system": "Al-Ir-Tc",
"density": 9.811623567177127,
"density_atomic": 0.06866984133048265,
"volume": 58.24973412636085,
"volume_molar": 8.769702453538017,
"formula_full": "Al2 Tc1 Ir1",
"formula_reduced": "Al2TcIr",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.2542845499999995,
"spacegroup": 12
},
{
"id": "jvasp-29558",
"created_at": "2022-09-04T14:37:14.933125Z",
"updated_at": "2022-09-04T14:37:14.933136Z",
"structure_string": "Bi2 Br6\n1.0\n6.733002 0.026169 -1.195521\n-1.920486 5.906808 -3.577068\n0.010314 -0.002874 7.167562\nBi Br\n2 6\ndirect\n-0.000000 0.833607 0.166393 Bi\n-0.000000 0.166394 0.833607 Bi\n0.257547 0.921664 0.584639 Br\n0.742452 0.415361 0.078336 Br\n0.257547 0.584640 0.921664 Br\n0.742452 0.078337 0.415361 Br\n0.263516 0.245860 0.245860 Br\n0.736483 0.754141 0.754140 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Bi",
"Br"
],
"chemical_system": "Bi-Br",
"density": 5.2209832009836,
"density_atomic": 0.028029443558913958,
"volume": 285.4141568377953,
"volume_molar": 21.485052842174,
"formula_full": "Bi2 Br6",
"formula_reduced": "BiBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-80199",
"created_at": "2022-09-04T14:37:15.102660Z",
"updated_at": "2022-09-04T14:37:15.102677Z",
"structure_string": "K1 Tl2 In1\n1.0\n-13.129267 1.769079 -4.691298\n-8.316533 -0.140972 -0.028631\n-6.872254 3.944068 -2.530197\nK Tl In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.659192 0.056014 0.056014 Tl\n0.340808 -0.056014 -0.056014 Tl\n0.500000 -0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"Tl",
"In"
],
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"density": 8.09803431982038,
"density_atomic": 0.03466784049781658,
"volume": 115.38070853452567,
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"formula_full": "K1 Tl2 In1",
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"spacegroup": 12
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{
"id": "jvasp-80450",
"created_at": "2022-09-04T14:37:16.052096Z",
"updated_at": "2022-09-04T14:37:16.052115Z",
"structure_string": "Hf2 Ni1 Mo1\n1.0\n-8.178056 0.053662 -4.633972\n-6.874218 -0.159080 2.320153\n-4.983753 5.187961 -0.954228\nHf Ni Mo\n2 1 1\ndirect\n0.747244 0.000444 0.000443 Hf\n0.252756 0.999556 0.999556 Hf\n0.000001 0.000000 -0.000000 Ni\n0.500000 0.000000 -0.000000 Mo\n",
"nsites": 4,
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],
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"formula_full": "Hf2 Ni1 Mo1",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-9869",
"created_at": "2022-09-04T14:37:15.423466Z",
"updated_at": "2022-09-04T14:37:15.423494Z",
"structure_string": "Ca4 Ni4 O8\n1.0\n2.981522 0.235404 -0.037595\n0.835334 8.108951 -0.343758\n0.061775 0.718619 8.644962\nCa Ni O\n4 4 8\ndirect\n0.140722 0.208527 0.978450 Ca\n0.835233 0.819687 0.041635 Ca\n0.688411 0.114770 0.343634 Ca\n0.287455 0.913425 0.676453 Ca\n0.970111 0.549697 0.830857 Ni\n0.626045 0.240245 0.666826 Ni\n0.349774 0.787930 0.353256 Ni\n0.005975 0.478517 0.189212 Ni\n0.430632 0.630592 0.194982 O\n0.820848 0.846663 0.485079 O\n0.155016 0.181523 0.535012 O\n0.545422 0.397623 0.825082 O\n0.396363 0.698400 0.856605 O\n0.721990 0.045361 0.841071 O\n0.579691 0.329812 0.163478 O\n0.253918 0.982840 0.179027 O\n",
"nsites": 16,
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"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.17519561709491,
"density_atomic": 0.07690931333092618,
"volume": 208.03722341343806,
"volume_molar": 7.8301840169705725,
"formula_full": "Ca4 Ni4 O8",
"formula_reduced": "CaNiO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8715899550000001,
"spacegroup": 12
},
{
"id": "jvasp-80165",
"created_at": "2022-09-04T14:37:15.487635Z",
"updated_at": "2022-09-04T14:37:15.487663Z",
"structure_string": "Ca2 Cd1 Ag1\n1.0\n-8.732372 -1.930096 -8.193523\n-3.622746 -1.739804 -7.547525\n-4.377570 -3.874808 -6.240110\nCa Cd Ag\n2 1 1\ndirect\n0.750351 0.002017 0.002025 Ca\n0.249648 -0.002018 -0.002023 Ca\n0.500000 -0.000001 0.000001 Cd\n-0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"Cd",
"Ag"
],
"chemical_system": "Ag-Ca-Cd",
"density": 5.680404303364322,
"density_atomic": 0.04554485533038913,
"volume": 87.82550676653614,
"volume_molar": 13.222439101660326,
"formula_full": "Ca2 Cd1 Ag1",
"formula_reduced": "Ca2CdAg",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-80167",
"created_at": "2022-09-04T14:37:15.547905Z",
"updated_at": "2022-09-04T14:37:15.547932Z",
"structure_string": "Li1 Hg2 Rh1\n1.0\n-10.542930 3.766686 0.064012\n-7.427464 1.320873 2.369890\n-6.128091 4.996054 0.119311\nLi Hg Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.739369 0.008980 0.008982 Hg\n0.260631 -0.008981 -0.008981 Hg\n0.500000 -0.000000 0.000001 Rh\n",
"nsites": 4,
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"elements": [
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"Hg",
"Rh"
],
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"density": 12.132036072114628,
"density_atomic": 0.05718750707207557,
"volume": 69.94534654148588,
"volume_molar": 10.53051805949518,
"formula_full": "Li1 Hg2 Rh1",
"formula_reduced": "LiHg2Rh",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-10152",
"created_at": "2022-09-04T14:37:15.620717Z",
"updated_at": "2022-09-04T14:37:15.620739Z",
"structure_string": "K6 Si2 Te6\n1.0\n8.042167 0.007927 -2.192684\n-3.470627 7.254741 -2.192684\n0.011874 0.018864 8.850473\nK Si Te\n6 2 6\ndirect\n0.793136 0.793136 0.325027 K\n0.500000 0.000000 0.000000 K\n0.656249 0.343751 0.500000 K\n0.343751 0.656248 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.206863 0.206863 0.674974 K\n0.891457 0.891457 0.859846 Si\n0.108542 0.108542 0.140155 Si\n0.366466 0.366466 0.121575 Te\n0.633533 0.633533 0.878426 Te\n0.945493 0.251606 0.300140 Te\n0.748394 0.054507 0.699861 Te\n0.054506 0.748394 0.699860 Te\n0.251605 0.945493 0.300140 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.3910686190513237,
"density_atomic": 0.027064701360486273,
"volume": 517.2789388483561,
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"formula_full": "K6 Si2 Te6",
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"spacegroup": 12
},
{
"id": "jvasp-82096",
"created_at": "2022-09-04T14:37:15.760499Z",
"updated_at": "2022-09-04T14:37:15.760511Z",
"structure_string": "Li1 Zn1 Cd2\n1.0\n-10.876286 2.096216 -2.856322\n-7.584655 1.140025 0.717675\n-6.650785 3.781415 -0.899838\nLi Zn Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000001 Zn\n0.744531 0.003992 0.003992 Cd\n0.255468 -0.003991 -0.003990 Cd\n",
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"volume": 76.62620592188253,
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-12442",
"created_at": "2022-09-04T14:37:15.840407Z",
"updated_at": "2022-09-04T14:37:15.840433Z",
"structure_string": "Tb4 Co2 Ge4\n1.0\n4.058838 -0.000000 0.947627\n2.444696 6.554751 -1.304884\n0.073077 -3.504586 8.853138\nTb Co Ge\n4 2 4\ndirect\n0.053397 0.309294 0.583912 Tb\n0.122439 0.745175 0.009948 Tb\n0.877563 0.254825 0.990053 Tb\n0.946605 0.690705 0.416089 Tb\n0.642850 0.888793 0.825509 Co\n0.357152 0.111206 0.174492 Co\n0.686392 0.300482 0.326736 Ge\n0.529201 0.193846 0.747753 Ge\n0.470801 0.806154 0.252248 Ge\n0.313610 0.699518 0.673265 Ge\n",
"nsites": 10,
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"formula_full": "Tb4 Co2 Ge4",
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"spacegroup": 12
}
]
}