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{
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"results": [
{
"id": "jvasp-119587",
"created_at": "2022-09-04T14:38:52.309324Z",
"updated_at": "2022-09-04T14:38:52.309360Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.068490 0.006132 2.002681\n1.418641 5.899288 1.961548\n-0.015215 0.017927 6.382244\nLi Mn Co O\n8 2 4 14\ndirect\n0.918598 0.227081 0.364698 Li\n0.212720 0.367199 0.924779 Li\n0.510094 0.500322 0.508732 Li\n0.648435 0.075924 0.782074 Li\n0.362911 0.921788 0.214318 Li\n0.060762 0.773757 0.645503 Li\n0.786803 0.630674 0.067417 Li\n0.849734 0.435761 0.712287 Li\n0.995801 0.003886 -0.000043 Mn\n0.284590 0.149259 0.570427 Mn\n0.430136 0.713620 0.855785 Co\n0.717094 0.853935 0.429972 Co\n0.572828 0.286599 0.140087 Co\n0.141302 0.568835 0.287162 Co\n0.113161 0.688810 0.975382 O\n0.886888 0.299368 0.042228 O\n0.188447 0.451740 0.590395 O\n0.452940 0.595838 0.164234 O\n0.598153 0.168431 0.456388 O\n0.307950 0.031667 0.884951 O\n0.029856 0.878820 0.310763 O\n0.729790 0.757147 0.740085 O\n0.985659 0.097425 0.687426 O\n0.259763 0.256399 0.261892 O\n0.529427 0.403458 0.840699 O\n0.688623 0.975238 0.114256 O\n0.406084 0.833392 0.541725 O\n0.831436 0.553633 0.386374 O\n",
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.543994005946036,
"density_atomic": 0.12256808632057307,
"volume": 228.4444576116401,
"volume_molar": 4.913302427068394,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-119219",
"created_at": "2022-09-04T14:38:52.306786Z",
"updated_at": "2022-09-04T14:38:52.306804Z",
"structure_string": "Tm4 Mg2 Se8\n1.0\n6.999232 0.012446 -2.609468\n-3.371316 6.133811 -2.609468\n-0.007346 -0.012446 7.469841\nTm Mg Se\n4 2 8\ndirect\n0.874999 0.756514 0.381513 Tm\n0.506513 0.125000 0.881513 Tm\n0.374999 0.493486 0.618486 Tm\n0.243486 0.625000 0.118486 Tm\n0.000000 0.000000 0.000000 Mg\n0.749999 0.250000 0.500000 Mg\n0.512797 0.380197 0.261577 Se\n0.748779 0.487203 0.867398 Se\n0.118618 0.251219 0.738422 Se\n0.619803 0.881381 0.132600 Se\n0.237203 -0.001220 0.367399 Se\n0.001219 0.368619 0.238422 Se\n0.631380 0.869803 0.632600 Se\n0.130195 0.762797 0.761576 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tm",
"density": 7.024507095309782,
"density_atomic": 0.04367435582401182,
"volume": 320.55424140458433,
"volume_molar": 13.788734021095905,
"formula_full": "Tm4 Mg2 Se8",
"formula_reduced": "Tm2MgSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9670330023809524,
"spacegroup": 122
},
{
"id": "jvasp-122825",
"created_at": "2022-09-04T14:38:52.304264Z",
"updated_at": "2022-09-04T14:38:52.304281Z",
"structure_string": "Sm3 Au1\n1.0\n1.857637 -3.217521 0.000000\n1.857637 3.217521 0.000000\n-0.000000 0.000000 10.147149\nSm Au\n3 1\ndirect\n0.000000 0.000000 0.500000 Sm\n0.333334 0.666668 0.211926 Sm\n0.666668 0.333334 0.788074 Sm\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Au"
],
"chemical_system": "Au-Sm",
"density": 8.871540450534672,
"density_atomic": 0.03297643590772031,
"volume": 121.2987362004011,
"volume_molar": 18.261951585223073,
"formula_full": "Sm3 Au1",
"formula_reduced": "Sm3Au",
"formula_anonymous": "AB3",
"energy_above_hull": 1.17853854875,
"spacegroup": 164
},
{
"id": "jvasp-119727",
"created_at": "2022-09-04T14:38:52.303699Z",
"updated_at": "2022-09-04T14:38:52.303738Z",
"structure_string": "Co6 O4 F8\n1.0\n4.493067 0.020986 0.138655\n0.184432 5.439849 0.336472\n0.020219 0.069334 7.565422\nCo O F\n6 4 8\ndirect\n0.527831 0.511595 0.007573 Co\n0.463179 0.185314 0.348205 Co\n0.499364 0.832626 0.661588 Co\n-0.000627 0.341094 0.672882 Co\n0.006109 0.652417 0.311915 Co\n0.981157 0.982682 0.003923 Co\n0.302415 0.458023 0.228126 O\n0.290501 0.135393 0.571841 O\n0.809744 0.700396 0.100787 O\n0.703724 0.544572 0.768333 O\n0.202728 0.292122 0.909759 F\n0.805006 0.380825 0.426123 F\n0.786939 0.043848 0.769604 F\n0.701601 0.195233 0.115358 F\n0.712752 0.873229 0.425425 F\n0.291914 0.796757 0.894485 F\n0.216873 0.940680 0.235518 F\n0.198796 0.633198 0.548553 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.119062025342952,
"density_atomic": 0.09742177130018859,
"volume": 184.7636289073011,
"volume_molar": 6.181514336712068,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.678636758888889,
"spacegroup": 1
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{
"id": "jvasp-119652",
"created_at": "2022-09-04T14:38:52.301522Z",
"updated_at": "2022-09-04T14:38:52.301539Z",
"structure_string": "Mn3 Fe9 C4\n1.0\n4.429797 0.001323 0.070717\n-0.002509 4.950224 0.001473\n-0.009891 0.002862 6.691912\nMn Fe C\n3 9 4\ndirect\n0.337919 0.682496 0.063819 Mn\n0.158976 0.182003 0.438851 Mn\n0.655861 0.320360 0.564889 Mn\n0.843064 0.820373 0.932259 Fe\n0.675965 0.314034 0.932015 Fe\n0.824270 0.815352 0.565394 Fe\n0.326118 0.682860 0.430845 Fe\n0.173566 0.183113 0.070952 Fe\n0.839023 0.535406 0.250187 Fe\n0.660081 0.035175 0.248676 Fe\n0.162514 0.463057 0.751458 Fe\n0.341216 0.964727 0.749729 Fe\n0.063285 0.880847 0.248216 C\n0.436132 0.382108 0.253303 C\n0.937761 0.118625 0.738574 C\n0.564254 0.619450 0.760831 C\n",
"nsites": 16,
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"elements": [
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"Fe",
"C"
],
"chemical_system": "C-Fe-Mn",
"density": 8.095925007828491,
"density_atomic": 0.10903120931826152,
"volume": 146.74697364216226,
"volume_molar": 5.523318321106944,
"formula_full": "Mn3 Fe9 C4",
"formula_reduced": "Mn3Fe9C4",
"formula_anonymous": "A3B4C9",
"energy_above_hull": 5.28407757650862,
"spacegroup": 1
},
{
"id": "jvasp-117985",
"created_at": "2022-09-04T14:38:52.300050Z",
"updated_at": "2022-09-04T14:38:52.300070Z",
"structure_string": "Ca1 P1 N1\n1.0\n3.524378 0.000000 -0.000000\n0.000000 3.524378 0.000000\n0.000000 -0.000000 6.494473\nCa P N\n1 1 1\ndirect\n0.000000 0.000000 0.405613 Ca\n0.000000 0.000000 -0.023415 P\n0.000000 0.000000 0.742029 N\n",
"nsites": 3,
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"elements": [
"Ca",
"P",
"N"
],
"chemical_system": "Ca-N-P",
"density": 1.7508854927073763,
"density_atomic": 0.03718881806975154,
"volume": 80.66940966968039,
"volume_molar": 16.19341800189735,
"formula_full": "Ca1 P1 N1",
"formula_reduced": "CaPN",
"formula_anonymous": "ABC",
"energy_above_hull": 2.303483056666666,
"spacegroup": 99
},
{
"id": "jvasp-119647",
"created_at": "2022-09-04T14:38:52.296507Z",
"updated_at": "2022-09-04T14:38:52.296533Z",
"structure_string": "Sr2 Pr2 Fe2 Ru2 O12\n1.0\n5.608173 0.000000 0.000000\n-0.000000 4.537703 3.205044\n0.000000 0.016191 9.610183\nSr Pr Fe Ru O\n2 2 2 2 12\ndirect\n0.719010 0.755246 0.749108 Sr\n0.280990 0.755246 0.249108 Sr\n0.199011 0.240046 0.748980 Pr\n0.800989 0.240046 0.248980 Pr\n0.258622 0.499995 0.999083 Fe\n0.741377 0.499995 0.499083 Fe\n0.255329 0.999530 0.499992 Ru\n0.744670 0.999530 -0.000008 Ru\n0.967524 0.755003 0.965250 O\n0.457485 0.250987 0.542518 O\n0.974496 0.182445 0.536760 O\n0.455275 0.839430 0.958294 O\n0.542514 0.250988 0.042518 O\n0.765306 0.311930 0.749728 O\n0.740122 0.665382 0.250284 O\n0.234694 0.311930 0.249728 O\n0.025503 0.182445 0.036760 O\n0.259877 0.665382 0.750283 O\n0.032475 0.755003 0.465251 O\n0.544725 0.839430 0.458295 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-O-Pr-Ru-Sr",
"density": 6.545583829362229,
"density_atomic": 0.08187625659036452,
"volume": 244.27106016903159,
"volume_molar": 7.355173539661689,
"formula_full": "Sr2 Pr2 Fe2 Ru2 O12",
"formula_reduced": "SrPrFeRuO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.5870203160000003,
"spacegroup": 7
},
{
"id": "jvasp-121022",
"created_at": "2022-09-04T14:38:52.295994Z",
"updated_at": "2022-09-04T14:38:52.296021Z",
"structure_string": "Rb1 Mn1 F3\n1.0\n4.248993 0.000000 0.000000\n-0.000000 4.248993 0.000000\n-0.000000 -0.000000 4.248993\nRb Mn F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.273075035771001,
"density_atomic": 0.06517964000874137,
"volume": 76.71107111560359,
"volume_molar": 9.2392973621707,
"formula_full": "Rb1 Mn1 F3",
"formula_reduced": "RbMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.2217716698505746,
"spacegroup": 221
},
{
"id": "jvasp-120180",
"created_at": "2022-09-04T14:38:52.294803Z",
"updated_at": "2022-09-04T14:38:52.294824Z",
"structure_string": "Tl1 Sn1 F1\n1.0\n3.175886 -0.000000 0.000000\n-0.000000 3.175886 -0.000000\n0.000000 -0.000000 7.972962\nTl Sn F\n1 1 1\ndirect\n0.000000 0.000000 0.700920 Tl\n0.000000 0.000000 0.266956 Sn\n0.000000 0.000000 0.005831 F\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.063860839908121,
"density_atomic": 0.037305404285244266,
"volume": 80.41730300150148,
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"formula_full": "Tl1 Sn1 F1",
"formula_reduced": "TlSnF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-119953",
"created_at": "2022-09-04T14:38:52.293145Z",
"updated_at": "2022-09-04T14:38:52.293172Z",
"structure_string": "Ba1 Mg1 Sb1\n1.0\n3.429776 0.000000 -0.000000\n-0.000000 3.429776 0.000000\n-0.000000 0.000000 9.623765\nBa Mg Sb\n1 1 1\ndirect\n0.000000 0.000000 0.341692 Ba\n0.000000 0.000000 0.701318 Mg\n0.000000 0.000000 -0.005446 Sb\n",
"nsites": 3,
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],
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"volume": 113.20784506913243,
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"formula_full": "Ba1 Mg1 Sb1",
"formula_reduced": "BaMgSb",
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"spacegroup": 99
},
{
"id": "jvasp-119720",
"created_at": "2022-09-04T14:38:52.288574Z",
"updated_at": "2022-09-04T14:38:52.288602Z",
"structure_string": "Li3 Mn5 O10\n1.0\n4.832032 0.005602 -1.007277\n-1.263590 4.623557 -1.804314\n0.051090 -0.035582 7.648920\nLi Mn O\n3 5 10\ndirect\n0.223755 0.927330 0.424302 Li\n0.500000 0.500000 0.500001 Li\n0.776243 0.072669 0.575697 Li\n0.107435 0.695817 0.692384 Mn\n-0.000001 0.500000 -0.000001 Mn\n0.692441 0.883796 0.895288 Mn\n0.307558 0.116206 0.104714 Mn\n0.892566 0.304185 0.307617 Mn\n0.658509 0.264845 0.055137 O\n0.779355 0.530195 0.762408 O\n0.545096 0.126302 0.334856 O\n0.454906 0.873701 0.665144 O\n0.036429 0.069258 0.855336 O\n0.341491 0.735154 0.944862 O\n0.119025 0.317433 0.539086 O\n0.880975 0.682566 0.460913 O\n0.220644 0.469804 0.237593 O\n0.963571 0.930744 0.144666 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.427930297228675,
"density_atomic": 0.10537289537453688,
"volume": 170.82191711654968,
"volume_molar": 5.71507572093842,
"formula_full": "Li3 Mn5 O10",
"formula_reduced": "Li3Mn5O10",
"formula_anonymous": "A3B5C10",
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"spacegroup": 2
},
{
"id": "jvasp-115581",
"created_at": "2022-09-04T14:38:52.287375Z",
"updated_at": "2022-09-04T14:38:52.287396Z",
"structure_string": "Ba1 Zn1 F2\n1.0\n3.875092 0.000000 0.000000\n0.000000 3.875092 0.000000\n0.000000 -0.000000 5.293388\nBa Zn F\n1 1 2\ndirect\n0.500000 0.500000 0.556535 Ba\n0.000000 0.000000 0.979048 Zn\n0.000000 0.000000 0.395440 F\n0.500000 0.500000 0.078977 F\n",
"nsites": 4,
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],
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"density_atomic": 0.05032250218588809,
"volume": 79.48730341794725,
"volume_molar": 11.967093245392686,
"formula_full": "Ba1 Zn1 F2",
"formula_reduced": "BaZnF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 99
}
]
}