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"results": [
{
"id": "jvasp-113179",
"created_at": "2022-09-04T14:38:45.004921Z",
"updated_at": "2022-09-04T14:38:45.004947Z",
"structure_string": "Ba2 Mn6 O12\n1.0\n3.887730 0.000006 -0.741747\n-0.146846 5.622019 -0.769495\n0.003657 0.009122 10.577913\nBa Mn O\n2 6 12\ndirect\n0.069857 0.285061 0.139697 Ba\n0.930142 0.714942 0.860301 Ba\n0.563378 0.781879 0.126747 Mn\n0.436621 0.218123 0.873252 Mn\n0.706648 0.853595 0.413261 Mn\n0.293352 0.146404 0.586738 Mn\n0.293337 0.647633 0.586719 Mn\n0.706662 0.352366 0.413281 Mn\n0.775478 0.639556 0.550978 O\n0.224521 0.360442 0.449020 O\n0.934168 0.217446 0.868370 O\n0.065831 0.782556 0.131629 O\n0.355488 0.933391 0.711038 O\n0.499999 0.500002 -0.000000 O\n0.354848 0.423902 0.709751 O\n0.645152 0.576099 0.290250 O\n0.773690 0.135557 0.547389 O\n0.500000 0.000002 -0.000000 O\n0.644513 0.066608 0.288962 O\n0.226309 0.864442 0.452609 O\n",
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{
"id": "jvasp-112672",
"created_at": "2022-09-04T14:38:41.697403Z",
"updated_at": "2022-09-04T14:38:41.697430Z",
"structure_string": "La3 Si7 Ni3\n1.0\n13.288338 -0.007329 0.000000\n-12.636243 4.111611 0.000000\n0.000000 0.000000 4.240083\nLa Si Ni\n3 7 3\ndirect\n0.000680 0.999320 -0.000000 La\n0.686129 0.313871 0.500000 La\n0.318468 0.681532 0.500000 La\n0.593603 0.406397 -0.000000 Si\n0.408778 0.591222 -0.000000 Si\n0.776955 0.223044 -0.000000 Si\n0.224471 0.775529 -0.000000 Si\n0.908637 0.091363 0.500000 Si\n0.094202 0.905798 0.500000 Si\n0.538020 0.461980 0.500000 Si\n0.866498 0.133502 -0.000000 Ni\n0.132631 0.867369 -0.000000 Ni\n0.450930 0.549070 0.500000 Ni\n",
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"formula_full": "La3 Si7 Ni3",
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"formula_anonymous": "A3B3C7",
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"spacegroup": 38
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{
"id": "jvasp-117020",
"created_at": "2022-09-04T14:38:47.125272Z",
"updated_at": "2022-09-04T14:38:47.125299Z",
"structure_string": "La4 Fe2 Co2 O12\n1.0\n5.449357 0.000000 0.000000\n-0.000000 4.519595 3.131402\n-0.000000 0.114217 9.469786\nLa Fe Co O\n4 2 2 12\ndirect\n0.978545 0.245592 0.750599 La\n0.478544 0.754410 0.749400 La\n0.021456 0.754410 0.249400 La\n0.521456 0.245591 0.250599 La\n0.000000 0.500001 -0.000000 Fe\n0.500000 0.500001 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.771485 0.189767 0.032862 O\n0.271485 0.810235 0.467138 O\n0.777026 0.762387 0.466887 O\n0.277026 0.237614 0.033113 O\n0.228516 0.810235 0.967138 O\n0.004841 0.690820 0.746986 O\n0.995160 0.309181 0.253014 O\n0.495160 0.690820 0.246986 O\n0.722975 0.762387 0.966887 O\n0.504841 0.309182 0.753014 O\n0.728516 0.189767 0.532862 O\n0.222974 0.237614 0.533113 O\n",
"nsites": 20,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-La-O",
"density": 7.015832793306397,
"density_atomic": 0.08647479226849383,
"volume": 231.28127255746858,
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"formula_full": "La4 Fe2 Co2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-23801",
"created_at": "2022-09-04T14:37:32.983034Z",
"updated_at": "2022-09-04T14:37:32.983067Z",
"structure_string": "Yb4 Ge4 Pt4\n1.0\n4.410449 0.000000 0.000000\n-0.000000 7.004047 0.000000\n0.000000 0.000000 7.487255\nYb Ge Pt\n4 4 4\ndirect\n0.750000 0.489787 0.800351 Yb\n0.250000 0.010214 0.300351 Yb\n0.750000 0.989787 0.699650 Yb\n0.250000 0.510214 0.199650 Yb\n0.250000 0.682171 0.580592 Ge\n0.250000 0.182171 0.919409 Ge\n0.750000 0.317829 0.419408 Ge\n0.750000 0.817830 0.080592 Ge\n0.250000 0.793020 0.905377 Pt\n0.250000 0.293019 0.594624 Pt\n0.750000 0.706981 0.405377 Pt\n0.750000 0.206981 0.094623 Pt\n",
"nsites": 12,
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"elements": [
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"Pt"
],
"chemical_system": "Ge-Pt-Yb",
"density": 12.657872702364658,
"density_atomic": 0.05188320132461645,
"volume": 231.28873495912237,
"volume_molar": 11.60711098438473,
"formula_full": "Yb4 Ge4 Pt4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-10817",
"created_at": "2022-09-04T14:37:12.347681Z",
"updated_at": "2022-09-04T14:37:12.347718Z",
"structure_string": "Mg1 V4 S8\n1.0\n6.880267 0.011413 0.008070\n3.450017 5.975604 0.000000\n3.450017 1.991868 5.633855\nMg V S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.000001 0.500000 0.500000 V\n0.500001 0.499999 0.000000 V\n0.500001 0.500000 0.500000 V\n0.500001 0.000000 0.500000 V\n0.248312 0.254892 0.254892 S\n0.248312 0.254892 0.741905 S\n0.248312 0.741905 0.254892 S\n0.739470 0.253509 0.253509 S\n0.260532 0.746490 0.746490 S\n0.751690 0.745107 0.258094 S\n0.751690 0.258094 0.745107 S\n0.751690 0.745108 0.745107 S\n",
"nsites": 13,
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"elements": [
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"V",
"S"
],
"chemical_system": "Mg-S-V",
"density": 3.4790126676984228,
"density_atomic": 0.05620499596015246,
"volume": 231.29616465441228,
"volume_molar": 10.714600467669289,
"formula_full": "Mg1 V4 S8",
"formula_reduced": "Mg(VS2)4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.9218581423076926,
"spacegroup": 166
},
{
"id": "jvasp-86199",
"created_at": "2022-09-04T14:36:08.305907Z",
"updated_at": "2022-09-04T14:36:08.305936Z",
"structure_string": "Mg6 B6 Ir6\n1.0\n5.298240 -0.000000 0.000000\n-2.649121 4.588411 -0.000000\n0.000000 0.000000 9.514322\nMg B Ir\n6 6 6\ndirect\n0.000000 0.500000 0.666667 Mg\n0.000000 0.000000 0.833333 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.166667 Mg\n0.500000 0.500000 0.333333 Mg\n0.500000 0.000000 0.000000 Mg\n0.397718 0.795436 0.500000 B\n0.397718 0.602282 0.833333 B\n0.795436 0.397717 0.166667 B\n0.602283 0.397717 0.833333 B\n0.602283 0.204564 0.500000 B\n0.204564 0.602282 0.166667 B\n0.500000 0.500000 0.045542 Ir\n0.500000 0.000000 0.712209 Ir\n0.500000 0.500000 0.621124 Ir\n0.500000 0.000000 0.287791 Ir\n0.000000 0.500000 0.378876 Ir\n0.000000 0.500000 0.954458 Ir\n",
"nsites": 18,
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"elements": [
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"B",
"Ir"
],
"chemical_system": "B-Ir-Mg",
"density": 9.792442862202686,
"density_atomic": 0.07782170118832876,
"volume": 231.29795063770123,
"volume_molar": 7.738382312443158,
"formula_full": "Mg6 B6 Ir6",
"formula_reduced": "MgBIr",
"formula_anonymous": "ABC",
"energy_above_hull": 2.287517577777778,
"spacegroup": 180
},
{
"id": "jvasp-62846",
"created_at": "2022-09-04T14:35:49.794524Z",
"updated_at": "2022-09-04T14:35:49.794547Z",
"structure_string": "Mg6 B6 Ir6\n1.0\n2.649107 -4.588387 0.000000\n2.649107 4.588387 0.000000\n0.000000 0.000000 9.514716\nMg B Ir\n6 6 6\ndirect\n0.000000 0.000000 0.333333 Mg\n0.000000 0.000000 0.666667 Mg\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.833333 Mg\n0.000000 0.500000 0.166667 Mg\n0.500000 0.000000 0.500000 Mg\n0.397717 0.795434 0.000000 B\n0.204567 0.602285 0.666667 B\n0.397717 0.602285 0.333333 B\n0.602285 0.204567 0.000000 B\n0.795434 0.397717 0.666667 B\n0.602285 0.397717 0.333333 B\n0.500001 0.500001 0.545541 Ir\n0.000000 0.500000 0.878875 Ir\n0.500000 0.000000 0.212207 Ir\n0.000000 0.500000 0.454460 Ir\n0.500001 0.500001 0.121126 Ir\n0.500000 0.000000 0.787793 Ir\n",
"nsites": 18,
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"elements": [
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"B",
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],
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"density": 9.792136632709566,
"density_atomic": 0.07781926754634136,
"volume": 231.30518401861087,
"volume_molar": 7.738624314876541,
"formula_full": "Mg6 B6 Ir6",
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"formula_anonymous": "ABC",
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"spacegroup": 180
},
{
"id": "jvasp-63976",
"created_at": "2022-09-04T14:36:02.200979Z",
"updated_at": "2022-09-04T14:36:02.201008Z",
"structure_string": "Ba4 Be1 P1\n1.0\n0.000000 4.872151 4.872151\n4.872151 0.000000 4.872151\n4.872151 4.872151 0.000000\nBa Be P\n4 1 1\ndirect\n0.121251 0.626250 0.626250 Ba\n0.626250 0.626250 0.626250 Ba\n0.626250 0.121251 0.626250 Ba\n0.626250 0.626250 0.121251 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 P\n",
"nsites": 6,
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],
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"density": 4.230472348441148,
"density_atomic": 0.025939346804898938,
"volume": 231.30883152642966,
"volume_molar": 23.216239041388086,
"formula_full": "Ba4 Be1 P1",
"formula_reduced": "Ba4BeP",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.8303175799999999,
"spacegroup": 216
},
{
"id": "jvasp-86801",
"created_at": "2022-09-04T14:35:45.511911Z",
"updated_at": "2022-09-04T14:35:45.511936Z",
"structure_string": "Mg6 B6 Ir6\n1.0\n5.298401 0.000000 0.000000\n-2.649201 4.588550 -0.000000\n0.000000 -0.000000 9.514566\nMg B Ir\n6 6 6\ndirect\n0.000000 0.500000 0.666667 Mg\n0.000000 0.000000 0.833333 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.166667 Mg\n0.500000 0.500000 0.333333 Mg\n0.500000 -0.000000 0.000000 Mg\n0.397711 0.795422 0.500000 B\n0.397711 0.602289 0.833333 B\n0.795422 0.397711 0.166667 B\n0.602289 0.397711 0.833333 B\n0.602289 0.204578 0.500000 B\n0.204578 0.602289 0.166667 B\n0.500000 0.500000 0.045537 Ir\n0.500000 -0.000000 0.712204 Ir\n0.500000 0.500000 0.621129 Ir\n0.500000 -0.000000 0.287796 Ir\n0.000000 0.500000 0.378871 Ir\n0.000000 0.500000 0.954464 Ir\n",
"nsites": 18,
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"elements": [
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],
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"density": 9.791597561558195,
"density_atomic": 0.07781498348416693,
"volume": 231.31791840144092,
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"formula_full": "Mg6 B6 Ir6",
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"spacegroup": 180
},
{
"id": "jvasp-3660",
"created_at": "2022-09-04T14:36:19.268756Z",
"updated_at": "2022-09-04T14:36:19.268780Z",
"structure_string": "Cu2 Hg1 I4\n1.0\n6.084640 -0.008737 -0.332729\n-0.008737 6.084640 -0.332729\n-2.697680 -2.697680 6.544254\nCu Hg I\n2 1 4\ndirect\n0.250006 0.749957 0.500019 Cu\n0.749957 0.250006 0.500019 Cu\n0.500089 0.500089 0.000044 Hg\n0.094727 0.645175 0.739950 I\n0.354775 0.354775 0.259966 I\n0.645175 0.094727 0.739950 I\n0.905267 0.905267 0.260047 I\n",
"nsites": 7,
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],
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"volume": 231.34760878404154,
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"formula_full": "Cu2 Hg1 I4",
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"spacegroup": 121
},
{
"id": "jvasp-119066",
"created_at": "2022-09-04T14:38:33.587836Z",
"updated_at": "2022-09-04T14:38:33.587856Z",
"structure_string": "Zn4 In1 S6\n1.0\n3.836820 -0.000000 0.000000\n-1.918409 3.322784 0.000000\n-0.000000 0.000000 18.148796\nZn In S\n4 1 6\ndirect\n0.333333 0.666666 0.208322 Zn\n0.666666 0.333333 0.791678 Zn\n0.333333 0.666666 0.616584 Zn\n0.666666 0.333333 0.383416 Zn\n0.000000 0.000000 0.000000 In\n0.333333 0.666666 0.078653 S\n0.666666 0.333333 0.921347 S\n0.333333 0.666666 0.749082 S\n0.666666 0.333333 0.250918 S\n0.333333 0.666666 0.423687 S\n0.666666 0.333333 0.576313 S\n",
"nsites": 11,
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],
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"volume": 231.3776228352473,
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"formula_full": "Zn4 In1 S6",
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"formula_anonymous": "AB4C6",
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"spacegroup": 164
},
{
"id": "jvasp-42521",
"created_at": "2022-09-04T14:37:50.883800Z",
"updated_at": "2022-09-04T14:37:50.883819Z",
"structure_string": "Li4 Ti4 Ni2 O12\n1.0\n5.130907 -0.037658 -0.000000\n-2.611021 4.417032 0.000000\n0.000000 -0.000000 10.253982\nLi Ti Ni O\n4 4 2 12\ndirect\n0.165513 0.665512 0.750000 Li\n0.334488 0.834487 0.250000 Li\n0.665513 0.165512 0.750000 Li\n0.834488 0.334487 0.250000 Li\n0.160180 0.839819 0.500000 Ti\n0.339820 0.660180 0.000000 Ti\n0.660181 0.339819 0.000000 Ti\n0.839820 0.160180 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.504904 0.142431 0.391062 O\n0.844786 0.844785 0.398445 O\n0.357569 0.995095 0.891062 O\n0.655214 0.655213 0.898444 O\n0.344786 0.344786 0.101555 O\n0.004904 0.642431 0.108937 O\n0.495096 0.857568 0.608937 O\n0.142431 0.504904 0.391062 O\n0.995096 0.357568 0.891062 O\n0.857569 0.495095 0.608937 O\n0.155214 0.155214 0.601555 O\n0.642431 0.004904 0.108937 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 231.3816634841959,
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"formula_full": "Li4 Ti4 Ni2 O12",
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}
]
}