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{
"id": "jvasp-11755",
"created_at": "2022-09-04T14:37:07.622295Z",
"updated_at": "2022-09-04T14:37:07.622307Z",
"structure_string": "Ba2 Mn2 C2 O6 F4\n1.0\n2.477100 -4.290461 -0.000000\n2.477099 4.290462 0.000000\n-0.000000 -0.000000 9.820429\nBa Mn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n0.879479 0.254785 0.750000 O\n0.254785 0.375306 0.250000 O\n0.745215 0.624695 0.750000 O\n0.120521 0.745215 0.250000 O\n0.375306 0.120521 0.750000 O\n0.624695 0.879479 0.250000 O\n0.333333 0.666667 0.540435 F\n0.666667 0.333333 0.040435 F\n0.333333 0.666667 0.959565 F\n0.666667 0.333333 0.459565 F\n",
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"formula_full": "Ba2 Mn2 C2 O6 F4",
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{
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"structure_string": "Ba2 Mn2 F8\n1.0\n4.134889 -0.000000 -1.151005\n0.000000 5.984156 0.000000\n-0.054628 0.000000 7.806380\nBa Mn F\n2 2 8\ndirect\n0.847181 0.951761 0.694361 Ba\n0.152819 0.451760 0.305639 Ba\n0.413648 0.494911 0.827297 Mn\n0.586352 0.994912 0.172703 Mn\n0.921614 0.513109 0.843229 F\n0.078385 0.013109 0.156772 F\n0.463492 0.840276 0.926986 F\n0.536508 0.340276 0.073015 F\n0.701675 0.198156 0.403351 F\n0.298325 0.698156 0.596650 F\n0.669968 0.721390 0.339935 F\n0.330032 0.221390 0.660065 F\n",
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"density": 4.621289774727347,
"density_atomic": 0.06224602274687349,
"volume": 192.78340158050884,
"volume_molar": 9.67473983757859,
"formula_full": "Ba2 Mn2 F8",
"formula_reduced": "BaMnF4",
"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-8433",
"created_at": "2022-09-04T14:36:49.231282Z",
"updated_at": "2022-09-04T14:36:49.231306Z",
"structure_string": "Ba2 Mn2 Ge2\n1.0\n4.492919 0.000000 0.000000\n0.000000 4.492919 0.000000\n0.000000 -0.000000 7.669057\nBa Mn Ge\n2 2 2\ndirect\n0.500000 0.000000 0.666776 Ba\n0.000000 0.500000 0.333224 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.834668 Ge\n0.500000 0.000000 0.165333 Ge\n",
"nsites": 6,
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"elements": [
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"Ge"
],
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"density": 5.682902155453036,
"density_atomic": 0.038757174349706026,
"volume": 154.81004744726727,
"volume_molar": 15.538131613162037,
"formula_full": "Ba2 Mn2 Ge2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-11794",
"created_at": "2022-09-04T14:37:00.311303Z",
"updated_at": "2022-09-04T14:37:00.311326Z",
"structure_string": "Ba2 Mn2 O6\n1.0\n2.865924 -4.963926 0.000000\n2.865924 4.963926 0.000000\n-0.000000 0.000000 4.891749\nBa Mn O\n2 2 6\ndirect\n0.333332 0.666666 0.750000 Ba\n0.666666 0.333332 0.250000 Ba\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.148979 0.297959 0.250000 O\n0.297959 0.148979 0.750000 O\n0.851020 0.148979 0.750000 O\n0.148979 0.851020 0.250000 O\n0.851019 0.702039 0.750000 O\n0.702039 0.851019 0.250000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Mn-O",
"density": 5.733004767776983,
"density_atomic": 0.0718481965504861,
"volume": 139.18233832039508,
"volume_molar": 8.381756326713612,
"formula_full": "Ba2 Mn2 O6",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-91266",
"created_at": "2022-09-04T14:36:06.965651Z",
"updated_at": "2022-09-04T14:36:06.965676Z",
"structure_string": "Ba2 Mn2 P4 O14\n1.0\n5.479572 0.008648 -0.078415\n-0.502172 7.070763 -1.535316\n-0.014652 -0.029784 7.626052\nBa Mn P O\n2 2 4 14\ndirect\n0.780884 0.228618 0.068659 Ba\n0.219116 0.771383 0.931341 Ba\n0.793540 0.381465 0.604525 Mn\n0.206460 0.618536 0.395475 Mn\n0.286655 0.175911 0.402220 P\n0.713346 0.824090 0.597780 P\n0.287424 0.268865 0.793744 P\n0.712577 0.731136 0.206256 P\n0.718174 0.849498 0.064166 O\n0.281827 0.150502 0.935834 O\n0.473206 0.606591 0.197981 O\n0.546355 0.268211 0.394834 O\n0.063743 0.389416 0.805237 O\n0.266413 0.123744 0.599168 O\n0.733587 0.876256 0.400831 O\n0.903405 0.671937 0.598829 O\n0.096595 0.328064 0.401171 O\n0.225868 -0.004712 0.266838 O\n0.774132 0.004713 0.733163 O\n0.453646 0.731790 0.605166 O\n0.936257 0.610585 0.194763 O\n0.526794 0.393409 0.802019 O\n",
"nsites": 22,
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"elements": [
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"P",
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],
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"density": 4.11934155430317,
"density_atomic": 0.07451490043859187,
"volume": 295.242963092064,
"volume_molar": 8.081794009726792,
"formula_full": "Ba2 Mn2 P4 O14",
"formula_reduced": "BaMnP2O7",
"formula_anonymous": "ABC2D7",
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},
{
"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,
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"elements": [
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"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",
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"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,
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"elements": [
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"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-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,
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"elements": [
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"Mn",
"As",
"O"
],
"chemical_system": "As-Ba-Mn-O",
"density": 6.387242364307279,
"density_atomic": 0.05571836573927391,
"volume": 161.52663274644857,
"volume_molar": 10.808179098754875,
"formula_full": "Ba2 Mn3 As2 O2",
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"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
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{
"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",
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"spacegroup": 139
},
{
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"created_at": "2022-09-04T14:36:58.660989Z",
"updated_at": "2022-09-04T14:36:58.661013Z",
"structure_string": "Ba2 Mn4 N4\n1.0\n4.397121 -0.000000 4.720846\n4.397122 4.397121 0.000000\n0.000000 -0.000000 9.441692\nBa Mn N\n2 4 4\ndirect\n-0.000000 0.000000 0.250000 Ba\n-0.000000 0.000000 0.750000 Ba\n0.729057 0.500000 0.635472 Mn\n0.270942 0.500000 0.364528 Mn\n0.270942 0.229057 0.864528 Mn\n0.729057 0.770942 0.135472 Mn\n0.680342 0.500000 0.159829 N\n0.319657 0.500000 0.840171 N\n0.319657 0.180343 0.340171 N\n0.680342 0.819657 0.659829 N\n",
"nsites": 10,
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],
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"density": 5.006876536673334,
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"volume": 182.55202822363702,
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"formula_full": "Ba2 Mn4 N4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 140
},
{
"id": "jvasp-59198",
"created_at": "2022-09-04T14:38:13.773744Z",
"updated_at": "2022-09-04T14:38:13.773760Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
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"formula_full": "Ba2 Mn4 O16",
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"spacegroup": 70
},
{
"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",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Mn-O",
"density": 5.717972168633781,
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"formula_full": "Ba2 Mn6 O12",
"formula_reduced": "BaMn3O6",
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"spacegroup": 12
}
]
}