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"results": [
{
"id": "jvasp-43385",
"created_at": "2022-09-04T14:38:16.760109Z",
"updated_at": "2022-09-04T14:38:16.760136Z",
"structure_string": "Li4 V4 Fe4 O16\n1.0\n0.000000 5.880536 0.000021\n5.880510 0.000000 0.000000\n0.000000 -0.000041 -8.186840\nLi V Fe O\n4 4 4 16\ndirect\n0.759098 0.999997 0.750000 Li\n0.240903 0.999997 0.250000 Li\n0.000000 0.759094 0.000000 Li\n0.000000 0.240901 0.500000 Li\n0.500000 0.774063 0.000000 V\n0.774067 0.499997 0.749999 V\n0.225934 0.499997 0.250001 V\n0.500000 0.225931 0.500000 V\n0.253864 0.253863 0.874999 Fe\n0.746137 0.253863 0.125001 Fe\n0.253868 0.746131 0.625001 Fe\n0.746133 0.746131 0.374999 Fe\n0.023595 0.268918 0.243516 O\n0.976406 0.268918 0.756485 O\n0.510561 0.266762 0.732437 O\n0.489440 0.266762 0.267563 O\n0.266765 0.489436 0.482436 O\n0.733235 0.489436 0.517564 O\n0.266765 0.510558 0.017564 O\n0.268921 0.976401 0.993515 O\n0.489438 0.733232 0.232437 O\n0.510563 0.733232 0.767563 O\n0.023594 0.731075 0.256485 O\n0.976407 0.731075 0.743515 O\n0.731079 0.023593 0.493513 O\n0.731080 0.976401 0.006485 O\n0.733236 0.510558 0.982436 O\n0.268922 0.023593 0.506487 O\n",
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"volume_molar": 6.088931379512064,
"formula_full": "Li4 V4 Fe4 O16",
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"spacegroup": 91
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{
"id": "jvasp-11254",
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"updated_at": "2022-09-04T14:38:16.756297Z",
"structure_string": "Ni4 O8\n1.0\n5.602541 0.004807 0.003400\n2.805435 4.859155 -0.000000\n2.805435 1.619718 4.581255\nNi O\n4 8\ndirect\n0.273957 0.242015 0.242015 Ni\n0.629100 0.117645 0.626628 Ni\n0.629101 0.626627 0.117644 Ni\n0.629100 0.626627 0.626628 Ni\n0.396856 0.377816 0.377816 O\n0.396855 0.377816 0.847512 O\n0.396855 0.847511 0.377816 O\n0.847474 0.384175 0.384175 O\n0.412411 0.862527 0.862529 O\n0.840210 0.409409 0.875191 O\n0.840210 0.875190 0.409409 O\n0.840210 0.875190 0.875191 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 4.833610121206791,
"density_atomic": 0.09628837057297307,
"volume": 124.62564200217392,
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"formula_full": "Ni4 O8",
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"formula_anonymous": "AB2",
"energy_above_hull": 1.5410698000000005,
"spacegroup": 160
},
{
"id": "jvasp-19788",
"created_at": "2022-09-04T14:38:16.755827Z",
"updated_at": "2022-09-04T14:38:16.755844Z",
"structure_string": "Ho2 C1\n1.0\n3.447648 0.023313 5.364205\n1.592621 3.057838 5.364205\n0.038137 0.023313 6.376482\nHo C\n2 1\ndirect\n0.740745 0.740742 0.740744 Ho\n0.259257 0.259256 0.259257 Ho\n0.000000 0.000000 0.000000 C\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "C-Ho",
"density": 8.584001065412455,
"density_atomic": 0.045362734458321195,
"volume": 66.13357937573998,
"volume_molar": 13.275524132111304,
"formula_full": "Ho2 C1",
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"spacegroup": 166
},
{
"id": "jvasp-5575",
"created_at": "2022-09-04T14:38:16.755652Z",
"updated_at": "2022-09-04T14:38:16.755678Z",
"structure_string": "Nb8 Te24 I4\n1.0\n0.000000 9.313847 -0.039329\n13.559543 0.000000 0.000000\n0.000000 -3.753654 -9.015653\nNb Te I\n8 24 4\ndirect\n0.824685 0.992967 0.870585 Nb\n0.175316 0.492967 0.629415 Nb\n0.175315 0.007033 0.129415 Nb\n0.824685 0.507033 0.370585 Nb\n0.475790 0.974977 0.631803 Nb\n0.524211 0.474977 0.868196 Nb\n0.524211 0.025023 0.368197 Nb\n0.475790 0.525023 0.131803 Nb\n0.085116 0.090389 0.838488 Te\n0.914885 0.590388 0.661511 Te\n0.545135 0.068652 0.911300 Te\n0.454866 0.568652 0.588700 Te\n0.454865 0.931348 0.088700 Te\n0.348663 0.855752 0.359023 Te\n0.651338 0.144248 0.640977 Te\n0.348663 0.644248 0.859023 Te\n0.085116 0.409611 0.338488 Te\n0.651338 0.355752 0.140977 Te\n0.545135 0.431348 0.411300 Te\n0.914884 0.909611 0.161512 Te\n0.955823 0.332445 0.532779 Te\n0.955823 0.167555 0.032779 Te\n0.044178 0.832445 0.967220 Te\n0.623403 0.692741 0.274312 Te\n0.376597 0.192741 0.225688 Te\n0.376597 0.307259 0.725688 Te\n0.623403 0.807259 0.774311 Te\n0.758916 0.601962 0.088589 Te\n0.241084 0.101962 0.411411 Te\n0.241084 0.398038 0.911411 Te\n0.758916 0.898038 0.588589 Te\n0.044178 0.667555 0.467220 Te\n0.812977 0.084240 0.345656 I\n0.187024 0.915759 0.654344 I\n0.812977 0.415759 0.845656 I\n0.187024 0.584240 0.154344 I\n",
"nsites": 36,
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"Te",
"I"
],
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"density_atomic": 0.031562275236550565,
"volume": 1140.602181882957,
"volume_molar": 19.08018580683969,
"formula_full": "Nb8 Te24 I4",
"formula_reduced": "Nb2Te6I",
"formula_anonymous": "AB2C6",
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"spacegroup": 14
},
{
"id": "jvasp-109636",
"created_at": "2022-09-04T14:38:16.752964Z",
"updated_at": "2022-09-04T14:38:16.752996Z",
"structure_string": "Rb1 Fe1 Cl3\n1.0\n4.931674 -0.000000 0.000000\n0.000000 4.931674 0.000000\n-0.000000 -0.000000 4.931674\nRb Fe Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 -0.000000 Cl\n-0.000000 0.500000 -0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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"Fe",
"Cl"
],
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"density": 3.428803335995723,
"density_atomic": 0.0416856830992862,
"volume": 119.94525765815307,
"volume_molar": 14.446544502237314,
"formula_full": "Rb1 Fe1 Cl3",
"formula_reduced": "RbFeCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-110198",
"created_at": "2022-09-04T14:38:16.750670Z",
"updated_at": "2022-09-04T14:38:16.750696Z",
"structure_string": "Nb1 Zn1 Pb2 O6\n1.0\n4.999805 -0.004628 3.011607\n1.699473 4.702112 3.011607\n-0.006600 -0.004628 5.836762\nNb Zn Pb O\n1 1 2 6\ndirect\n0.489168 0.489168 0.489169 Nb\n0.988254 0.988254 0.988257 Zn\n0.755794 0.755794 0.755796 Pb\n0.259747 0.259747 0.259748 Pb\n0.723906 0.723906 0.213681 O\n0.233215 0.233215 0.700111 O\n0.723907 0.213679 0.723908 O\n0.233215 0.700110 0.233217 O\n0.213679 0.723906 0.723908 O\n0.700110 0.233215 0.233217 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Zn",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb-Zn",
"density": 8.081341794129054,
"density_atomic": 0.07277721028143751,
"volume": 137.40565159517513,
"volume_molar": 8.27476175125663,
"formula_full": "Nb1 Zn1 Pb2 O6",
"formula_reduced": "NbZn(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0885342440000003,
"spacegroup": 160
},
{
"id": "jvasp-108081",
"created_at": "2022-09-04T14:38:16.749013Z",
"updated_at": "2022-09-04T14:38:16.749038Z",
"structure_string": "Sm2 Al2 Zn2\n1.0\n4.481649 0.032314 3.594470\n2.174790 3.918738 3.594470\n-0.001823 -0.001082 7.364191\nSm Al Zn\n2 2 2\ndirect\n0.533501 0.533501 0.211733 Sm\n0.466500 0.466499 0.788266 Sm\n0.163948 0.163948 0.382228 Al\n0.836053 0.836052 0.617771 Al\n0.835103 0.835102 0.212912 Zn\n0.164898 0.164898 0.787088 Zn\n",
"nsites": 6,
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"elements": [
"Sm",
"Al",
"Zn"
],
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"density": 6.256845214939748,
"density_atomic": 0.046565831937875106,
"volume": 128.84984011463132,
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"formula_full": "Sm2 Al2 Zn2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-4376",
"created_at": "2022-09-04T14:38:16.748196Z",
"updated_at": "2022-09-04T14:38:16.748220Z",
"structure_string": "Mn2 Ni2\n1.0\n2.893856 0.000000 0.000000\n-0.000000 4.124678 0.000000\n0.000000 0.000000 4.124678\nMn Ni\n2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.000000 0.500000 Ni\n0.500001 0.500000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
"Mn",
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],
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"density": 7.665149072260936,
"density_atomic": 0.08124618440870991,
"volume": 49.23308127158257,
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},
{
"id": "jvasp-109818",
"created_at": "2022-09-04T14:38:16.747764Z",
"updated_at": "2022-09-04T14:38:16.747775Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n4.161819 -0.063809 2.603660\n-1.067427 4.618975 -2.795126\n0.013386 0.031636 5.403691\nLi Mn O F\n1 3 4 2\ndirect\n0.602140 0.893609 0.611637 Li\n0.156516 0.436614 0.163694 Mn\n0.380323 0.071892 0.353118 Mn\n0.830519 0.502437 0.853458 Mn\n0.094450 0.280990 0.459498 O\n0.543506 0.739764 0.217350 O\n0.764862 0.267138 0.104585 O\n0.449489 0.261151 0.765483 O\n0.225522 0.767552 0.929988 F\n0.952678 0.778859 0.541184 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.386470713645994,
"density_atomic": 0.09649676105840087,
"volume": 103.63042127339273,
"volume_molar": 6.240769839264695,
"formula_full": "Li1 Mn3 O4 F2",
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"formula_anonymous": "AB2C3D4",
"energy_above_hull": 2.514182628913793,
"spacegroup": 1
},
{
"id": "jvasp-24961",
"created_at": "2022-09-04T14:38:16.744316Z",
"updated_at": "2022-09-04T14:38:16.744344Z",
"structure_string": "K8 Ba2 V4 S16\n1.0\n8.232364 -0.000000 -3.536186\n-1.856898 8.725585 -4.322923\n-0.005844 -0.015725 11.337103\nK Ba V S\n8 2 4 16\ndirect\n0.250027 0.000027 0.500053 K\n0.749973 0.499973 0.499946 K\n0.701409 0.575500 0.151000 K\n0.298590 0.424499 0.849000 K\n0.749973 -0.000027 0.499946 K\n0.449590 0.075500 0.151000 K\n0.550409 0.924499 0.848999 K\n0.250027 0.500026 0.500053 K\n-0.000000 0.750000 -0.000000 Ba\n-0.000000 0.250000 -0.000000 Ba\n0.345080 0.635150 0.270301 V\n0.654920 0.364849 0.729699 V\n0.925220 0.135150 0.270300 V\n0.074779 0.864849 0.729699 V\n0.515635 0.248309 0.496618 S\n0.082735 0.608512 0.217024 S\n0.221930 0.733287 0.822556 S\n0.778070 0.266711 0.177443 S\n0.134290 0.108512 0.217024 S\n0.778069 0.910732 0.177443 S\n0.600626 0.589267 0.822556 S\n0.600626 0.233288 0.822556 S\n0.484364 0.751690 0.503381 S\n0.221930 0.089267 0.822556 S\n0.399374 0.410732 0.177444 S\n0.865709 0.891487 0.782975 S\n0.980983 0.748309 0.496618 S\n0.399373 0.766711 0.177444 S\n0.019016 0.251690 0.503381 S\n0.917265 0.391487 0.782975 S\n",
"nsites": 30,
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"formula_full": "K8 Ba2 V4 S16",
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},
{
"id": "jvasp-52413",
"created_at": "2022-09-04T14:38:16.742869Z",
"updated_at": "2022-09-04T14:38:16.742889Z",
"structure_string": "Hf12 Zn12 C4\n1.0\n6.050159 6.050159 0.000000\n-0.000000 6.050159 6.050159\n6.050159 -0.000000 6.050159\nHf Zn C\n12 12 4\ndirect\n0.561904 0.938096 0.938096 Hf\n0.311904 0.688096 0.311904 Hf\n0.311904 0.311904 0.688096 Hf\n0.311904 0.688096 0.688096 Hf\n0.688096 0.688096 0.311904 Hf\n0.688096 0.311904 0.311904 Hf\n0.688096 0.311904 0.688096 Hf\n0.938096 0.938096 0.561904 Hf\n0.938096 0.561904 0.561904 Hf\n0.561904 0.938096 0.561904 Hf\n0.561904 0.561904 0.938096 Hf\n0.938096 0.561904 0.938096 Hf\n0.917546 0.917546 0.917546 Zn\n0.125000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.625000 0.125000 0.125000 Zn\n0.917546 0.247363 0.917546 Zn\n0.332454 0.332454 0.002637 Zn\n0.247363 0.917546 0.917546 Zn\n0.332454 0.332454 0.332454 Zn\n0.332454 0.002637 0.332454 Zn\n0.002637 0.332454 0.332454 Zn\n0.917546 0.917546 0.247363 Zn\n0.625000 0.125000 0.625000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n",
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"C"
],
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"density": 11.152725331099482,
"density_atomic": 0.06321609588995275,
"volume": 442.9251697027083,
"volume_molar": 9.526277564630703,
"formula_full": "Hf12 Zn12 C4",
"formula_reduced": "Hf3Zn3C",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.8225300285714288,
"spacegroup": 227
},
{
"id": "jvasp-10060",
"created_at": "2022-09-04T14:38:16.742685Z",
"updated_at": "2022-09-04T14:38:16.742711Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n6.105349 -0.032995 -0.086058\n3.024100 5.303884 -0.086058\n2.972883 1.716396 4.854698\nCa Fe O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.988354 0.988351 0.011647 Fe\n0.261648 0.261647 0.238352 Fe\n0.625001 0.624999 0.124999 Fe\n0.625000 0.625000 0.625000 Fe\n0.403458 0.403458 0.330367 O\n0.415280 0.855842 0.364438 O\n0.403457 0.403458 0.862717 O\n0.855843 0.415280 0.364438 O\n0.394158 0.834720 0.885561 O\n0.834720 0.394158 0.885561 O\n0.846543 0.846541 0.387282 O\n0.846542 0.846542 0.919632 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.49234629175529,
"density_atomic": 0.08776876019474122,
"volume": 159.51005766672353,
"volume_molar": 6.861371570748045,
"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.3600807742857137,
"spacegroup": 74
}
]
}