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{
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"results": [
{
"id": "jvasp-12412",
"created_at": "2022-09-04T14:37:09.903845Z",
"updated_at": "2022-09-04T14:37:09.903884Z",
"structure_string": "Ba2 Sm1 Nb1 O6\n1.0\n5.288363 -0.000000 3.053238\n1.762788 4.985917 3.053238\n-0.000000 -0.000000 6.106476\nBa Sm Nb O\n2 1 1 6\ndirect\n0.750000 0.750001 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500001 Sm\n0.000000 0.000000 0.000000 Nb\n0.234241 0.765760 0.765760 O\n0.234241 0.765760 0.234241 O\n0.765759 0.234241 0.765760 O\n0.234241 0.234241 0.765760 O\n0.765759 0.234241 0.234241 O\n0.765759 0.765760 0.234241 O\n",
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{
"id": "jvasp-11792",
"created_at": "2022-09-04T14:37:17.297451Z",
"updated_at": "2022-09-04T14:37:17.297471Z",
"structure_string": "Ni2 C2 O6\n1.0\n4.191576 -0.014090 3.647125\n1.652565 3.852082 3.647125\n-0.021455 -0.014090 5.556110\nNi C O\n2 2 6\ndirect\n0.500002 0.500000 0.499998 Ni\n0.000000 0.000000 0.000000 Ni\n0.750003 0.750000 0.749997 C\n0.250001 0.250000 0.249999 C\n0.470131 0.029871 0.749999 O\n0.750001 0.470129 0.029869 O\n0.970131 0.250000 0.529868 O\n0.529873 0.970129 0.249998 O\n0.250002 0.529870 0.970128 O\n0.029872 0.750000 0.470128 O\n",
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"formula_full": "Ni2 C2 O6",
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{
"id": "jvasp-10229",
"created_at": "2022-09-04T14:37:09.833359Z",
"updated_at": "2022-09-04T14:37:09.833385Z",
"structure_string": "Na4 Zn2 S4\n1.0\n5.357650 -0.000000 -2.477066\n-1.345240 5.557925 -2.909623\n0.016884 0.001447 7.069088\nNa Zn S\n4 2 4\ndirect\n0.141681 0.490033 0.283362 Na\n0.858318 0.509967 0.716637 Na\n0.358318 0.206671 0.716638 Na\n0.641681 0.793329 0.283362 Na\n0.250000 0.000000 -0.000000 Zn\n0.750000 0.000000 -0.000000 Zn\n0.612663 0.328634 0.225327 S\n0.387336 0.671366 0.774672 S\n0.887336 0.103307 0.774672 S\n0.112663 0.896693 0.225327 S\n",
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"S"
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"density_atomic": 0.04744755703905029,
"volume": 210.75900687088694,
"volume_molar": 12.692204058142883,
"formula_full": "Na4 Zn2 S4",
"formula_reduced": "Na2ZnS2",
"formula_anonymous": "AB2C2",
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"spacegroup": 72
},
{
"id": "jvasp-29744",
"created_at": "2022-09-04T14:37:06.027829Z",
"updated_at": "2022-09-04T14:37:06.027854Z",
"structure_string": "Pb4 O6\n1.0\n4.810722 0.000000 -0.371021\n0.000000 4.826063 0.000000\n0.518091 0.000000 6.740282\nPb O\n4 6\ndirect\n0.249985 0.749999 -0.000034 Pb\n0.750015 0.250000 0.000035 Pb\n0.250007 0.250000 0.578913 Pb\n0.749993 0.749999 0.421087 Pb\n0.249896 0.749999 0.698287 O\n0.250104 0.250000 0.963630 O\n0.749895 0.749999 0.036370 O\n0.249933 0.749999 0.301643 O\n0.750103 0.250000 0.301713 O\n0.750066 0.250000 0.698357 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "O-Pb",
"density": 9.755442402432994,
"density_atomic": 0.06352603377762536,
"volume": 157.4157775220987,
"volume_molar": 9.479799700829224,
"formula_full": "Pb4 O6",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.4479424279999995,
"spacegroup": 129
},
{
"id": "jvasp-43450",
"created_at": "2022-09-04T14:37:09.432000Z",
"updated_at": "2022-09-04T14:37:09.432026Z",
"structure_string": "Li2 Fe2 F6\n1.0\n5.051151 0.000001 0.000000\n-2.525576 1.458141 4.807637\n2.525577 -4.374425 0.000000\nLi Fe F\n2 2 6\ndirect\n0.146284 0.438855 0.146285 Li\n0.853715 0.561145 0.853717 Li\n0.345252 0.035758 0.345252 Fe\n0.654747 0.964243 0.654750 Fe\n0.240437 0.745890 0.566035 F\n0.060582 0.254110 0.759564 F\n0.433965 0.254110 0.060582 F\n0.566034 0.745890 0.939420 F\n0.939417 0.745890 0.240438 F\n0.759562 0.254110 0.433966 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.7447664961653073,
"density_atomic": 0.09413626326007982,
"volume": 106.22898821012242,
"volume_molar": 6.397259197937377,
"formula_full": "Li2 Fe2 F6",
"formula_reduced": "LiFeF3",
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"spacegroup": 148
},
{
"id": "jvasp-105564",
"created_at": "2022-09-04T14:37:16.336622Z",
"updated_at": "2022-09-04T14:37:16.336649Z",
"structure_string": "Ca4 Pb2 N4\n1.0\n3.567131 0.000000 0.000000\n0.000000 3.571601 0.000000\n-0.000000 -0.000000 13.965414\nCa Pb N\n4 2 4\ndirect\n0.750000 0.751770 0.080531 Ca\n0.750000 0.751770 0.419469 Ca\n0.250000 0.248230 0.919469 Ca\n0.250000 0.248230 0.580531 Ca\n0.750000 0.643884 0.750000 Pb\n0.250000 0.356116 0.250000 Pb\n0.750000 0.773851 0.590748 N\n0.750000 0.773851 0.909251 N\n0.250000 0.226149 0.409252 N\n0.250000 0.226149 0.090748 N\n",
"nsites": 10,
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"elements": [
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"Pb",
"N"
],
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"density": 5.886577086380665,
"density_atomic": 0.05620360729516836,
"volume": 177.92452266421816,
"volume_molar": 10.714865201397318,
"formula_full": "Ca4 Pb2 N4",
"formula_reduced": "Ca2PbN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.942819632,
"spacegroup": 59
},
{
"id": "jvasp-50629",
"created_at": "2022-09-04T14:37:06.440373Z",
"updated_at": "2022-09-04T14:37:06.440394Z",
"structure_string": "Li5 Fe1 S4\n1.0\n3.578661 0.000893 -0.004033\n-0.001784 6.768450 -0.028659\n-1.780055 -3.354756 6.898157\nLi Fe S\n5 1 4\ndirect\n0.821355 0.618125 0.644016 Li\n0.821381 0.024892 0.643990 Li\n0.169501 0.944579 0.340359 Li\n0.169482 0.394878 0.340350 Li\n0.516698 0.516736 0.034388 Li\n0.529899 0.030019 0.060944 Fe\n-0.003165 0.233205 -0.005222 S\n0.269974 0.770117 0.541183 S\n0.701947 0.202177 0.405271 S\n-0.003138 0.760683 -0.005190 S\n",
"nsites": 10,
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"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.179691941548552,
"density_atomic": 0.05998999904016855,
"volume": 166.69445174193328,
"volume_molar": 10.038574523009492,
"formula_full": "Li5 Fe1 S4",
"formula_reduced": "Li5FeS4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 1.6264775500000002,
"spacegroup": 44
},
{
"id": "jvasp-12417",
"created_at": "2022-09-04T14:37:16.765482Z",
"updated_at": "2022-09-04T14:37:16.765503Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n5.285577 -0.000000 3.050828\n1.779369 5.028727 3.021293\n-0.015170 -0.033663 6.130342\nBa Pb O\n2 2 6\ndirect\n0.750000 0.744389 0.755611 Ba\n0.250000 0.255612 0.244388 Ba\n0.500000 0.500001 0.499999 Pb\n0.000000 0.000000 0.000000 Pb\n0.710094 0.289907 0.789906 O\n0.789907 0.710094 0.210093 O\n0.289907 0.710094 0.210093 O\n0.210093 0.289907 0.789906 O\n0.250000 0.820072 0.679928 O\n0.750000 0.179929 0.320070 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 7.971650181444958,
"density_atomic": 0.0611507229328602,
"volume": 163.53036432585426,
"volume_molar": 9.84802872504377,
"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.1628274579999998,
"spacegroup": 74
},
{
"id": "jvasp-29374",
"created_at": "2022-09-04T14:37:10.021382Z",
"updated_at": "2022-09-04T14:37:10.021404Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n3.781780 0.000000 0.000000\n0.000000 3.781735 0.000000\n0.000000 0.000000 9.700016\nTi Zn Bi O\n1 1 2 6\ndirect\n0.500000 0.499999 0.787556 Ti\n0.500000 0.499999 0.263755 Zn\n0.000000 0.000000 0.473321 Bi\n0.000000 0.000000 0.003453 Bi\n0.500000 0.499999 0.610145 O\n0.000000 0.499999 0.347887 O\n0.500000 0.000000 0.847732 O\n0.500000 0.000000 0.347888 O\n0.500000 0.499999 0.061233 O\n0.000000 0.499999 0.847732 O\n",
"nsites": 10,
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"O"
],
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"density": 7.507897432869914,
"density_atomic": 0.07208421870527601,
"volume": 138.7266197735466,
"volume_molar": 8.354312314352969,
"formula_full": "Ti1 Zn1 Bi2 O6",
"formula_reduced": "TiZn(BiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 99
},
{
"id": "jvasp-58363",
"created_at": "2022-09-04T14:37:18.711071Z",
"updated_at": "2022-09-04T14:37:18.711101Z",
"structure_string": "Li2 Y4 Si4\n1.0\n7.156745 -0.000000 -0.000000\n-0.000000 7.156745 0.000000\n-0.000000 0.000000 4.199030\nLi Y Si\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.821183 0.678816 0.500000 Y\n0.178816 0.321183 0.500000 Y\n0.678816 0.178816 0.500000 Y\n0.321183 0.821183 0.500000 Y\n0.618950 0.881049 0.000000 Si\n0.381049 0.118951 0.000000 Si\n0.881049 0.381049 0.000000 Si\n0.118951 0.618950 0.000000 Si\n",
"nsites": 10,
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],
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"density_atomic": 0.04649646500963398,
"volume": 215.0701133500798,
"volume_molar": 12.951824958633358,
"formula_full": "Li2 Y4 Si4",
"formula_reduced": "Li(YSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-9983",
"created_at": "2022-09-04T14:37:18.884971Z",
"updated_at": "2022-09-04T14:37:18.885006Z",
"structure_string": "K2 S2 O4 F2\n1.0\n0.000000 4.655061 -0.085857\n5.613280 0.000000 0.000000\n0.000000 -2.101768 -6.434653\nK S O F\n2 2 4 2\ndirect\n0.841415 0.750000 0.716903 K\n0.158584 0.250000 0.283097 K\n0.604585 0.750000 0.180355 S\n0.395414 0.250000 0.819645 S\n0.671449 0.533339 0.307913 O\n0.328550 0.033339 0.692087 O\n0.328550 0.466661 0.692087 O\n0.671449 0.966661 0.307913 O\n0.816095 0.250000 0.875666 F\n0.183904 0.750000 0.124334 F\n",
"nsites": 10,
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"O",
"F"
],
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"density_atomic": 0.059118620906656275,
"volume": 169.15144241590522,
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"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 11
},
{
"id": "jvasp-9159",
"created_at": "2022-09-04T14:37:18.901473Z",
"updated_at": "2022-09-04T14:37:18.901499Z",
"structure_string": "Ga4 S6\n1.0\n6.443525 0.000000 0.000000\n-3.221762 4.791811 -2.895101\n0.000000 0.018820 7.089062\nGa S\n4 6\ndirect\n0.134869 0.405312 0.619739 Ga\n0.270442 0.405312 0.119739 Ga\n0.446198 0.087641 0.627969 Ga\n0.641442 0.087640 0.127969 Ga\n0.436464 0.680910 0.504574 S\n0.244446 0.680910 0.004574 S\n0.760499 0.355390 0.511867 S\n0.594891 0.355390 0.011868 S\n0.911236 -0.007252 0.984850 S\n0.081511 -0.007252 0.484850 S\n",
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"elements": [
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"density": 3.56961964046406,
"density_atomic": 0.04561335239190969,
"volume": 219.23405046136605,
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"formula_full": "Ga4 S6",
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"formula_anonymous": "A2B3",
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"spacegroup": 9
}
]
}