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{
"id": "jvasp-77316",
"created_at": "2022-09-04T14:38:01.532963Z",
"updated_at": "2022-09-04T14:38:01.532983Z",
"structure_string": "Ta1 Mn2 Si1\n1.0\n-9.618968 3.316724 -0.137300\n-6.829977 1.086861 1.985345\n-5.630876 4.478398 -0.091549\nTa Mn Si\n1 2 1\ndirect\n0.500001 0.000000 -0.000001 Ta\n0.749964 0.000025 0.000024 Mn\n0.250037 -0.000025 -0.000026 Mn\n0.000000 0.000000 0.000000 Si\n",
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"elements": [
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"chemical_system": "Mn-Si-Ta",
"density": 10.447475041051218,
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"volume": 50.68800179592643,
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"formula_full": "Ta1 Mn2 Si1",
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"spacegroup": 225
},
{
"id": "jvasp-13820",
"created_at": "2022-09-04T14:38:16.534152Z",
"updated_at": "2022-09-04T14:38:16.534176Z",
"structure_string": "Ta1 Mn2 O3\n1.0\n2.445257 -4.235310 0.000000\n2.445257 4.235310 -0.000000\n0.000000 0.000000 3.032390\nTa Mn O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.333334 0.666668 0.500000 Mn\n0.666668 0.333334 0.500000 Mn\n0.500001 0.500001 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mn-O-Ta",
"density": 8.957692525411119,
"density_atomic": 0.0955270759728639,
"volume": 62.80941752791012,
"volume_molar": 6.304119223444767,
"formula_full": "Ta1 Mn2 O3",
"formula_reduced": "TaMn2O3",
"formula_anonymous": "AB2C3",
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"spacegroup": 191
},
{
"id": "jvasp-18880",
"created_at": "2022-09-04T14:36:36.519364Z",
"updated_at": "2022-09-04T14:36:36.519389Z",
"structure_string": "Ta1 Mn2 O3\n1.0\n2.445257 -4.235310 -0.000000\n2.445257 4.235310 0.000000\n0.000000 -0.000000 3.032390\nTa Mn O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.333334 0.666668 0.500000 Mn\n0.666668 0.333334 0.500000 Mn\n0.500001 0.500001 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
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],
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"density": 8.957692525411119,
"density_atomic": 0.0955270759728639,
"volume": 62.80941752791012,
"volume_molar": 6.304119223444767,
"formula_full": "Ta1 Mn2 O3",
"formula_reduced": "TaMn2O3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.958224030459769,
"spacegroup": 191
},
{
"id": "jvasp-79878",
"created_at": "2022-09-04T14:36:52.512658Z",
"updated_at": "2022-09-04T14:36:52.512678Z",
"structure_string": "Ta1 Mn2 Ge1\n1.0\n-0.000030 2.975989 2.976018\n2.975972 0.000022 2.975975\n2.975993 2.975958 -0.000001\nTa Mn Ge\n1 2 1\ndirect\n0.750001 0.750000 0.749999 Ta\n0.499993 0.500008 0.499999 Mn\n0.000010 0.999997 0.999996 Mn\n0.250002 0.249995 0.250001 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Ta",
"density": 11.449537986015722,
"density_atomic": 0.0758817765761833,
"volume": 52.7135786809644,
"volume_molar": 7.93621476950257,
"formula_full": "Ta1 Mn2 Ge1",
"formula_reduced": "TaMn2Ge",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.948097408189655,
"spacegroup": 225
},
{
"id": "jvasp-104687",
"created_at": "2022-09-04T14:36:50.010725Z",
"updated_at": "2022-09-04T14:36:50.010750Z",
"structure_string": "Ta1 Mn2 Fe1 O6\n1.0\n4.645795 0.045963 3.124299\n1.687900 4.328569 3.124299\n0.066548 0.045963 5.598234\nTa Mn Fe O\n1 2 1 6\ndirect\n0.782632 0.782631 0.782633 Ta\n0.485006 0.485006 0.485007 Mn\n0.986463 0.986462 0.986464 Mn\n0.277020 0.277019 0.277020 Fe\n0.690165 0.063905 0.400121 O\n0.063906 0.400120 0.690165 O\n0.400120 0.690165 0.063906 O\n0.179908 0.880900 0.582678 O\n0.880900 0.582678 0.179909 O\n0.582679 0.179907 0.880900 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Ta",
"density": 6.632408190531463,
"density_atomic": 0.09022909498197301,
"volume": 110.82899592418512,
"volume_molar": 6.6742781374490905,
"formula_full": "Ta1 Mn2 Fe1 O6",
"formula_reduced": "TaMn2FeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.7662220182758617,
"spacegroup": 146
},
{
"id": "jvasp-71947",
"created_at": "2022-09-04T14:35:41.623038Z",
"updated_at": "2022-09-04T14:35:41.623053Z",
"structure_string": "Ta1 Mn2 Be1\n1.0\n-1.759347 1.759347 4.027496\n1.759347 -1.759347 4.027496\n1.759347 1.759347 -4.027496\nTa Mn Be\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750001 0.500001 Mn\n0.750001 0.250000 0.500001 Be\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mn",
"Be"
],
"chemical_system": "Be-Mn-Ta",
"density": 9.984698938680683,
"density_atomic": 0.08021616082604618,
"volume": 49.86526354301913,
"volume_molar": 7.507390902263938,
"formula_full": "Ta1 Mn2 Be1",
"formula_reduced": "TaMn2Be",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.263939945689654,
"spacegroup": 119
},
{
"id": "jvasp-94853",
"created_at": "2022-09-04T14:36:22.282133Z",
"updated_at": "2022-09-04T14:36:22.282160Z",
"structure_string": "Ta1 Mn2 B4\n1.0\n-0.000000 -0.000000 3.034751\n3.176291 -0.000000 -0.000000\n-1.588145 6.440699 -1.517375\nTa Mn B\n1 2 4\ndirect\n0.500000 0.000000 0.000000 Ta\n0.187427 0.187427 0.374853 Mn\n0.812575 0.812574 0.625147 Mn\n0.353627 0.353627 0.707252 B\n0.646374 0.646374 0.292748 B\n0.927585 0.427585 0.855167 B\n0.072417 0.572416 0.144833 B\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"B"
],
"chemical_system": "B-Mn-Ta",
"density": 8.935268040077204,
"density_atomic": 0.11275133416408864,
"volume": 62.08352257555374,
"volume_molar": 5.341081597523177,
"formula_full": "Ta1 Mn2 B4",
"formula_reduced": "Ta(MnB2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 5.32043200229885,
"spacegroup": 71
},
{
"id": "jvasp-40234",
"created_at": "2022-09-04T14:37:48.848248Z",
"updated_at": "2022-09-04T14:37:48.848267Z",
"structure_string": "Ta1 Mn2 Al1\n1.0\n0.000000 2.994185 2.994185\n2.994185 0.000000 2.994185\n2.994185 2.994185 -0.000000\nTa Mn Al\n1 2 1\ndirect\n0.750002 0.750002 0.750002 Ta\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500001 0.500001 Mn\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Ta",
"density": 9.829798863913933,
"density_atomic": 0.07450649006331893,
"volume": 53.68659826279056,
"volume_molar": 8.082706291602406,
"formula_full": "Ta1 Mn2 Al1",
"formula_reduced": "TaMn2Al",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.141259120689655,
"spacegroup": 225
},
{
"id": "jvasp-40532",
"created_at": "2022-09-04T14:37:49.304078Z",
"updated_at": "2022-09-04T14:37:49.304098Z",
"structure_string": "Ta1 Mn1 Ru2\n1.0\n-0.000000 3.096801 3.096801\n3.096801 -0.000000 3.096801\n3.096801 3.096801 0.000000\nTa Mn Ru\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Ta\n0.249999 0.249999 0.249999 Mn\n0.000000 0.000000 0.000000 Ru\n0.499999 0.499999 0.499999 Ru\n",
"nsites": 4,
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"elements": [
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"Mn",
"Ru"
],
"chemical_system": "Mn-Ru-Ta",
"density": 12.245570460579662,
"density_atomic": 0.06734263413800752,
"volume": 59.397735939504024,
"volume_molar": 8.942538166325102,
"formula_full": "Ta1 Mn1 Ru2",
"formula_reduced": "TaMnRu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.928951860344828,
"spacegroup": 225
},
{
"id": "jvasp-116338",
"created_at": "2022-09-04T14:38:49.146716Z",
"updated_at": "2022-09-04T14:38:49.146740Z",
"structure_string": "Ta1 Mn1 O4\n1.0\n-1.941667 1.941667 4.681133\n1.941667 -1.941667 4.681133\n1.941667 1.941667 -4.681133\nTa Mn O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.750002 0.250000 0.500002 Mn\n0.961720 0.461718 0.500002 O\n0.786087 0.786087 0.000000 O\n0.538283 0.038281 0.500002 O\n0.213912 0.213912 0.000000 O\n",
"nsites": 6,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.054093856494233,
"density_atomic": 0.08499449141677247,
"volume": 70.59281019259072,
"volume_molar": 7.085330660395734,
"formula_full": "Ta1 Mn1 O4",
"formula_reduced": "TaMnO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 3.4255467402298856,
"spacegroup": 119
},
{
"id": "jvasp-69634",
"created_at": "2022-09-04T14:35:42.401322Z",
"updated_at": "2022-09-04T14:35:42.401342Z",
"structure_string": "Ta1 Mn1 Be2\n1.0\n3.516378 0.000000 0.000000\n0.000000 3.516378 0.000000\n-0.000000 0.000000 3.778736\nTa Mn Be\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n",
"nsites": 4,
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"elements": [
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],
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"volume": 46.723746571383565,
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"formula_full": "Ta1 Mn1 Be2",
"formula_reduced": "TaMnBe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.661599660344827,
"spacegroup": 123
},
{
"id": "jvasp-64979",
"created_at": "2022-09-04T14:35:55.123102Z",
"updated_at": "2022-09-04T14:35:55.123125Z",
"structure_string": "Ta1 Mn1 Be2\n1.0\n-1.776007 1.776007 3.715118\n1.776007 -1.776007 3.715118\n1.776007 1.776007 -3.715118\nTa Mn Be\n1 1 2\ndirect\n0.750001 0.250000 0.500001 Ta\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n",
"nsites": 4,
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"volume": 46.872913622575965,
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"formula_full": "Ta1 Mn1 Be2",
"formula_reduced": "TaMnBe2",
"formula_anonymous": "ABC2",
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"spacegroup": 119
}
]
}