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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=4461",
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"results": [
{
"id": "jvasp-17457",
"created_at": "2022-09-04T14:38:14.093431Z",
"updated_at": "2022-09-04T14:38:14.093458Z",
"structure_string": "Ba2 Mn3 Sb2 O2\n1.0\n4.059979 0.000000 -0.834982\n-0.171724 4.056346 -0.834982\n0.189065 0.197238 11.207326\nBa Mn Sb O\n2 3 2 2\ndirect\n0.585282 0.585282 0.170563 Ba\n0.414718 0.414719 0.829438 Ba\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750001 0.500000 Mn\n0.175874 0.175874 0.351749 Sb\n0.824126 0.824127 0.648252 Sb\n0.000001 0.500001 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 6.386326754026635,
"density_atomic": 0.0484112661427215,
"volume": 185.90713933130883,
"volume_molar": 12.439544014911933,
"formula_full": "Ba2 Mn3 Sb2 O2",
"formula_reduced": "Ba2Mn3(SbO)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
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{
"id": "jvasp-17460",
"created_at": "2022-09-04T14:37:45.844908Z",
"updated_at": "2022-09-04T14:37:45.844935Z",
"structure_string": "Ba2 Mn3 As2 O2\n1.0\n3.766933 0.000000 -0.791343\n-0.166242 3.763263 -0.791343\n0.391001 0.408654 11.222541\nBa Mn As O\n2 3 2 2\ndirect\n0.590885 0.590883 0.181769 Ba\n0.409116 0.409115 0.818232 Ba\n0.000000 0.000000 0.000000 Mn\n0.749999 0.249998 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.184227 0.184226 0.368455 As\n0.815774 0.815772 0.631547 As\n0.999998 0.500000 0.000000 O\n0.499999 -0.000000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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],
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"density": 6.387242364307279,
"density_atomic": 0.05571836573927391,
"volume": 161.52663274644857,
"volume_molar": 10.808179098754875,
"formula_full": "Ba2 Mn3 As2 O2",
"formula_reduced": "Ba2Mn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
"energy_above_hull": 2.716050462681992,
"spacegroup": 139
},
{
"id": "jvasp-9191",
"created_at": "2022-09-04T14:37:08.299888Z",
"updated_at": "2022-09-04T14:37:08.299918Z",
"structure_string": "Ba2 Mn3 Al1 O8\n1.0\n3.850171 -0.000000 -0.000000\n0.000000 3.850171 0.000000\n-0.000000 -0.000000 11.539298\nBa Mn Al O\n2 3 1 8\ndirect\n0.500000 0.500000 0.171374 Ba\n0.500000 0.500000 0.828606 Ba\n0.000000 0.000000 0.353741 Mn\n0.000000 0.000000 -0.000015 Mn\n0.000000 0.000000 0.646264 Mn\n0.500000 0.500000 0.499994 Al\n0.000000 0.500000 0.392869 O\n0.500000 0.000000 0.392869 O\n0.500000 0.000000 -0.000006 O\n0.000000 0.000000 0.183316 O\n0.000000 0.500000 0.607156 O\n0.500000 0.000000 0.607156 O\n0.000000 0.000000 0.816686 O\n0.000000 0.500000 -0.000006 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ba-Mn-O",
"density": 5.7706038009816005,
"density_atomic": 0.08184433221832092,
"volume": 171.05643873609722,
"volume_molar": 7.358042514093529,
"formula_full": "Ba2 Mn3 Al1 O8",
"formula_reduced": "Ba2Mn3AlO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.771289604581281,
"spacegroup": 123
},
{
"id": "jvasp-90000",
"created_at": "2022-09-04T14:36:06.952003Z",
"updated_at": "2022-09-04T14:36:06.952013Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.286519 -0.000000 -0.000000\n-0.000000 4.286519 -0.000000\n-2.143259 -2.143259 9.817140\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.329683 0.329683 0.659365 Ba\n0.670317 0.670317 0.340635 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.907257 0.907257 0.814513 Se\n0.092743 0.092743 0.185487 Se\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Mn",
"Se",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-O-Se",
"density": 5.49067771902646,
"density_atomic": 0.04989396509375303,
"volume": 180.38253690779217,
"volume_molar": 12.069878087829107,
"formula_full": "Ba2 Mn2 Se2 O1 F2",
"formula_reduced": "Ba2Mn2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 1.446809691232439,
"spacegroup": 139
},
{
"id": "jvasp-11811",
"created_at": "2022-09-04T14:37:37.875556Z",
"updated_at": "2022-09-04T14:37:37.875585Z",
"structure_string": "Ba4 Mn4 Sb4 O2\n1.0\n2.363380 -4.093494 -0.000000\n2.363380 4.093494 0.000000\n0.000000 -0.000000 19.923642\nBa Mn Sb O\n4 4 4 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.149354 Mn\n0.666667 0.333333 0.350646 Mn\n0.333333 0.666667 0.850646 Mn\n0.333333 0.666667 0.649354 Mn\n0.666667 0.333333 0.614038 Sb\n0.666667 0.333333 0.885962 Sb\n0.333333 0.666667 0.385962 Sb\n0.333333 0.666667 0.114038 Sb\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Sb",
"O"
],
"chemical_system": "Ba-Mn-O-Sb",
"density": 5.548452782021036,
"density_atomic": 0.03631630011160152,
"volume": 385.50182581863817,
"volume_molar": 16.582473273691722,
"formula_full": "Ba4 Mn4 Sb4 O2",
"formula_reduced": "Ba2Mn2Sb2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.076113160394089,
"spacegroup": 194
},
{
"id": "jvasp-57430",
"created_at": "2022-09-04T14:37:02.534880Z",
"updated_at": "2022-09-04T14:37:02.534911Z",
"structure_string": "Ba4 Mn4 Bi4 O2\n1.0\n2.410161 -4.174522 0.000000\n2.410161 4.174522 -0.000000\n-0.000000 0.000000 20.151322\nBa Mn Bi O\n4 4 4 2\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.848644 Mn\n0.333333 0.666667 0.151356 Mn\n0.666667 0.333333 0.651356 Mn\n0.333333 0.666667 0.348644 Mn\n0.666667 0.333333 0.113102 Bi\n0.666667 0.333333 0.386898 Bi\n0.333333 0.666667 0.613102 Bi\n0.333333 0.666667 0.886898 Bi\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mn-O",
"density": 6.703571988757607,
"density_atomic": 0.0345256360799707,
"volume": 405.4957877552847,
"volume_molar": 17.44251936749578,
"formula_full": "Ba4 Mn4 Bi4 O2",
"formula_reduced": "Ba2Mn2Bi2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.861658360394088,
"spacegroup": 194
},
{
"id": "jvasp-57195",
"created_at": "2022-09-04T14:36:36.454377Z",
"updated_at": "2022-09-04T14:36:36.454399Z",
"structure_string": "Ba2 Mn2 As2 O1\n1.0\n4.190207 0.001125 0.002342\n2.095251 6.046475 -0.060419\n2.089871 2.009145 6.331273\nBa Mn As O\n2 2 2 1\ndirect\n0.949312 0.808040 0.293618 Ba\n0.049986 0.194276 0.706386 Ba\n0.690626 0.696740 0.922296 Mn\n0.308671 0.305566 0.077713 Mn\n0.312628 0.641009 0.734016 As\n0.686664 0.361303 0.265994 As\n0.499646 0.001156 0.000006 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"As",
"O"
],
"chemical_system": "As-Ba-Mn-O",
"density": 5.680625681055954,
"density_atomic": 0.04350991548582894,
"volume": 160.8828682344805,
"volume_molar": 13.840846834008204,
"formula_full": "Ba2 Mn2 As2 O1",
"formula_reduced": "Ba2Mn2As2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.2923262032512315,
"spacegroup": 12
},
{
"id": "jvasp-101254",
"created_at": "2022-09-04T14:36:45.208840Z",
"updated_at": "2022-09-04T14:36:45.208875Z",
"structure_string": "Ba2 Mn2 As2 O1\n1.0\n3.965005 -0.000702 -1.249453\n2.526565 5.736355 1.098696\n0.015345 -0.066339 6.964860\nBa Mn As O\n2 2 2 1\ndirect\n0.757694 0.191684 0.707074 Ba\n0.242310 0.808318 0.292927 Ba\n0.616613 0.691159 0.924355 Mn\n0.383390 0.308843 0.075646 Mn\n0.951554 0.361030 0.264141 As\n0.048449 0.638972 0.735861 As\n0.500001 -0.000000 -0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Mn",
"As",
"O"
],
"chemical_system": "As-Ba-Mn-O",
"density": 5.746658322751521,
"density_atomic": 0.04401568277640424,
"volume": 159.03422504109224,
"volume_molar": 13.681806983642488,
"formula_full": "Ba2 Mn2 As2 O1",
"formula_reduced": "Ba2Mn2As2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.289596203251232,
"spacegroup": 12
},
{
"id": "jvasp-65571",
"created_at": "2022-09-04T14:36:06.021593Z",
"updated_at": "2022-09-04T14:36:06.021613Z",
"structure_string": "Ba2 Mg1 Zr1\n1.0\n-0.000000 4.209718 4.209718\n4.209718 0.000000 4.209718\n4.209718 4.209718 -0.000000\nBa Mg Zr\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Mg-Zr",
"density": 4.342386065062885,
"density_atomic": 0.026808405417056362,
"volume": 149.20693483153133,
"volume_molar": 22.463629098090713,
"formula_full": "Ba2 Mg1 Zr1",
"formula_reduced": "Ba2MgZr",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8651963724999999,
"spacegroup": 225
},
{
"id": "jvasp-69156",
"created_at": "2022-09-04T14:36:14.625627Z",
"updated_at": "2022-09-04T14:36:14.625646Z",
"structure_string": "Ba2 Mg1 Zn1\n1.0\n0.000000 4.217125 4.217125\n4.217125 0.000000 4.217125\n4.217125 4.217125 -0.000000\nBa Mg Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.026667393737494684,
"volume": 149.99591033809767,
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"formula_full": "Ba2 Mg1 Zn1",
"formula_reduced": "Ba2MgZn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-87169",
"created_at": "2022-09-04T14:36:19.068273Z",
"updated_at": "2022-09-04T14:36:19.068294Z",
"structure_string": "Ba2 Mg1 W1 O6\n1.0\n5.003721 -0.000000 2.888900\n1.667907 4.717554 2.888900\n-0.000000 0.000000 5.777799\nBa Mg W O\n2 1 1 6\ndirect\n0.250000 0.250001 0.250000 Ba\n0.750000 0.749999 0.750000 Ba\n0.499999 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 W\n0.238988 0.761012 0.761014 O\n0.238988 0.761012 0.238987 O\n0.761013 0.238986 0.761015 O\n0.238988 0.238986 0.761012 O\n0.761013 0.238986 0.238988 O\n0.761014 0.761012 0.238987 O\n",
"nsites": 10,
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"elements": [
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"W",
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],
"chemical_system": "Ba-Mg-O-W",
"density": 7.0469594556621455,
"density_atomic": 0.07332086914767465,
"volume": 136.38681750838393,
"volume_molar": 8.213406128439205,
"formula_full": "Ba2 Mg1 W1 O6",
"formula_reduced": "Ba2MgWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-65755",
"created_at": "2022-09-04T14:36:06.062615Z",
"updated_at": "2022-09-04T14:36:06.062625Z",
"structure_string": "Ba2 Mg1 V1\n1.0\n0.000000 4.093662 4.093662\n4.093662 -0.000000 4.093662\n4.093662 4.093662 0.000000\nBa Mg V\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 V\n",
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"V"
],
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"density_atomic": 0.029153724872922785,
"volume": 137.2037369988044,
"volume_molar": 20.6565054251205,
"formula_full": "Ba2 Mg1 V1",
"formula_reduced": "Ba2MgV",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9820286112500004,
"spacegroup": 225
}
]
}