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{
"id": "jvasp-120591",
"created_at": "2022-09-04T14:38:51.522193Z",
"updated_at": "2022-09-04T14:38:51.522220Z",
"structure_string": "Li3 Fe3 O8\n1.0\n4.949538 0.045802 2.981427\n1.706825 4.646157 2.981427\n0.064978 0.045802 5.777769\nLi Fe O\n3 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.379216 0.379216 0.379216 Li\n0.620784 0.620784 0.620785 Li\n-0.000001 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.249196 0.249196 0.789809 O\n0.789809 0.249196 0.249197 O\n0.249195 0.789809 0.249197 O\n0.761705 0.761705 0.761706 O\n0.750804 0.750804 0.210192 O\n0.210191 0.750804 0.750805 O\n0.750804 0.210191 0.750805 O\n0.238295 0.238295 0.238295 O\n",
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"formula_full": "Li3 Fe3 O8",
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{
"id": "jvasp-119494",
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"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n5.329562 0.010721 -2.959745\n-1.498484 4.753161 -3.510902\n-0.032176 -0.010721 6.096169\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379459 0.379458 0.000000 Li\n0.132460 0.632460 0.500000 Cu\n0.749838 0.026299 0.276461 Ru\n0.749838 0.473377 0.723540 Ru\n0.752175 0.999191 0.752985 Rh\n0.246207 0.999191 0.247016 Rh\n0.988218 0.767327 0.220891 O\n0.546437 0.767328 0.779111 O\n0.977764 0.735785 0.758023 O\n0.977764 0.219742 0.241979 O\n0.476760 0.230258 0.246502 O\n0.983757 0.230258 0.753499 O\n0.519660 0.253983 0.734323 O\n0.519661 0.785337 0.265678 O\n",
"nsites": 14,
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"elements": [
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"Ru",
"Rh",
"O"
],
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"density_atomic": 0.09101067337627025,
"volume": 153.82811137018027,
"volume_molar": 6.616960996544158,
"formula_full": "Li1 Cu1 Ru2 Rh2 O8",
"formula_reduced": "LiCuRu2(RhO4)2",
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},
{
"id": "jvasp-116676",
"created_at": "2022-09-04T14:38:50.864813Z",
"updated_at": "2022-09-04T14:38:50.864839Z",
"structure_string": "Mn2 Cr3 Ga1 S8\n1.0\n6.205985 0.006784 3.602238\n2.077397 5.847967 3.602238\n0.009598 0.006784 7.175672\nMn Cr Ga S\n2 3 1 8\ndirect\n0.374968 0.374967 0.374968 Mn\n0.625033 0.625032 0.625033 Mn\n0.500000 -0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.240000 0.240000 0.240000 S\n0.779271 0.243546 0.243548 S\n0.243547 0.243546 0.779271 S\n0.243547 0.779271 0.243547 S\n0.760000 0.759999 0.760000 S\n0.220730 0.756453 0.756453 S\n0.756453 0.756453 0.220730 S\n0.756453 0.220728 0.756453 S\n",
"nsites": 14,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Cr-Ga-Mn-S",
"density": 3.781338690557607,
"density_atomic": 0.053842353511409466,
"volume": 260.01835148297016,
"volume_molar": 11.184765091525723,
"formula_full": "Mn2 Cr3 Ga1 S8",
"formula_reduced": "Mn2Cr3GaS8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-121980",
"created_at": "2022-09-04T14:38:54.565424Z",
"updated_at": "2022-09-04T14:38:54.565454Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n9.295169 0.005395 2.128230\n8.648948 3.405274 2.128230\n-0.014783 -0.002810 9.396114\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.359068 0.359067 0.001261 Nb\n0.640934 0.640931 -0.001262 Nb\n0.287456 0.287454 0.370293 Nb\n0.712547 0.712543 0.629706 Nb\n0.500001 0.499999 0.500000 Sn\n0.569134 0.569131 0.798239 Se\n0.430869 0.430866 0.201761 Se\n0.085019 0.085019 0.193061 Se\n0.914984 0.914979 0.806939 Se\n0.150258 0.150257 0.489476 Se\n0.849745 0.849740 0.510524 Se\n0.241683 0.241681 0.840342 Se\n0.758320 0.758316 0.159657 Se\n",
"nsites": 14,
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"elements": [
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"Se"
],
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"density": 6.790761419278295,
"density_atomic": 0.04712474901312188,
"volume": 297.0838103795885,
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"formula_full": "Nb5 Sn1 Se8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 12
},
{
"id": "jvasp-121330",
"created_at": "2022-09-04T14:38:54.572285Z",
"updated_at": "2022-09-04T14:38:54.572312Z",
"structure_string": "Tb2 Zn6 P6\n1.0\n4.004819 -0.000000 0.000000\n-2.002410 3.468275 0.000000\n-0.000000 -0.000000 19.911911\nTb Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333334 0.666668 0.750000 Zn\n0.666667 0.333334 0.250000 Zn\n0.333334 0.666668 0.128228 Zn\n0.666667 0.333334 0.871772 Zn\n0.666667 0.333334 0.628228 Zn\n0.333334 0.666668 0.371772 Zn\n0.333334 0.666668 0.583878 P\n0.666667 0.333334 0.416122 P\n0.666667 0.333334 0.083878 P\n0.333334 0.666668 0.916122 P\n0.333334 0.666668 0.250000 P\n0.666667 0.333334 0.750000 P\n",
"nsites": 14,
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"elements": [
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"Zn",
"P"
],
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"density": 5.380456492756665,
"density_atomic": 0.05061959604903815,
"volume": 276.5727325527723,
"volume_molar": 11.896856612933066,
"formula_full": "Tb2 Zn6 P6",
"formula_reduced": "Tb(ZnP)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 194
},
{
"id": "jvasp-120562",
"created_at": "2022-09-04T14:38:51.295965Z",
"updated_at": "2022-09-04T14:38:51.295977Z",
"structure_string": "Sm1 Mg2 Cr3 S8\n1.0\n6.386243 -0.009461 3.846197\n2.178858 6.003619 3.844052\n-0.004288 -0.001525 7.454615\nSm Mg Cr S\n1 2 3 8\ndirect\n0.500003 0.499990 0.500007 Sm\n0.875238 0.875201 0.875208 Mg\n0.124758 0.124804 0.124789 Mg\n0.499998 0.500004 0.000001 Cr\n0.000002 0.500002 0.499996 Cr\n0.499999 -0.000000 0.499999 Cr\n0.737149 0.737229 0.737216 S\n0.241142 0.241210 0.723126 S\n0.241158 0.723127 0.241216 S\n0.723110 0.241168 0.241158 S\n0.758847 0.276873 0.758792 S\n0.276886 0.758834 0.758842 S\n0.262852 0.262774 0.262778 S\n0.758856 0.758788 0.276870 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"S"
],
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"density": 3.5491545438856584,
"density_atomic": 0.04893536131948258,
"volume": 286.09168549096205,
"volume_molar": 12.306317144944453,
"formula_full": "Sm1 Mg2 Cr3 S8",
"formula_reduced": "SmMg2Cr3S8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-122123",
"created_at": "2022-09-04T14:38:54.787606Z",
"updated_at": "2022-09-04T14:38:54.787633Z",
"structure_string": "K2 Rb1 Y1 V2 O8\n1.0\n5.954374 0.000000 0.000000\n-2.977187 5.156639 0.000000\n-0.000000 -0.000000 7.623678\nK Rb Y V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.684586 K\n0.666666 0.333333 0.315414 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.242095 V\n0.666666 0.333333 0.757905 V\n0.333333 0.666667 0.022618 O\n0.666666 0.333333 0.977382 O\n0.174664 0.825336 0.324117 O\n0.825335 0.174665 0.675883 O\n0.174664 0.349329 0.324117 O\n0.825335 0.650671 0.675883 O\n0.650670 0.825336 0.324117 O\n0.349329 0.174665 0.675883 O\n",
"nsites": 14,
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"elements": [
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"Rb",
"Y",
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],
"chemical_system": "K-O-Rb-V-Y",
"density": 3.422414676266744,
"density_atomic": 0.05980818903525731,
"volume": 234.08165714141438,
"volume_molar": 10.069090633140403,
"formula_full": "K2 Rb1 Y1 V2 O8",
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"spacegroup": 164
},
{
"id": "jvasp-122024",
"created_at": "2022-09-04T14:38:54.916367Z",
"updated_at": "2022-09-04T14:38:54.916400Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.182345100340721,
"density_atomic": 0.10139783154276713,
"volume": 138.0700137960558,
"volume_molar": 5.939121841535644,
"formula_full": "Li2 V2 Cr2 O8",
"formula_reduced": "LiVCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-118971",
"created_at": "2022-09-04T14:38:50.670890Z",
"updated_at": "2022-09-04T14:38:50.670916Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.680460 0.000000 0.000000\n-0.000000 6.237253 1.949195\n-0.000000 0.091642 8.551302\nK Gd Ge S\n2 2 2 8\ndirect\n0.493764 0.261686 0.936993 K\n0.993764 0.738313 0.063006 K\n0.507523 0.230683 0.446785 Gd\n0.007523 0.769316 0.553215 Gd\n0.973264 0.219931 0.680128 Ge\n0.473264 0.780068 0.319872 Ge\n0.409687 0.568614 0.575772 S\n0.909686 0.431385 0.424228 S\n0.970300 0.421472 0.844588 S\n0.470300 0.578527 0.155412 S\n0.245890 0.012444 0.709432 S\n0.745890 0.987556 0.290567 S\n0.232573 0.030842 0.274487 S\n0.732573 0.969157 0.725513 S\n",
"nsites": 14,
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],
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"volume": 355.11993226316844,
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"spacegroup": 4
},
{
"id": "jvasp-119725",
"created_at": "2022-09-04T14:38:50.465405Z",
"updated_at": "2022-09-04T14:38:50.465431Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n4.761097 -0.015977 -2.463770\n-2.759799 4.663778 -0.045167\n0.071315 0.050203 5.659814\nLi Fe O F\n7 1 5 1\ndirect\n0.525223 0.117854 0.177102 Li\n0.896726 0.768268 0.387252 Li\n0.737243 0.486312 0.686735 Li\n0.195802 0.470001 0.319421 Li\n0.129697 0.222806 0.658560 Li\n0.441182 0.931738 0.643073 Li\n0.308271 0.639868 0.970251 Li\n0.943125 0.952849 0.990227 Fe\n0.875709 0.074566 0.252772 O\n0.890199 0.231184 0.817358 O\n0.494785 0.614743 0.752452 O\n0.177795 0.809074 0.246406 O\n0.133554 0.896918 0.789890 O\n0.530382 0.441705 0.293659 F\n",
"nsites": 14,
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],
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"density_atomic": 0.1105875271654498,
"volume": 126.59655531545276,
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"formula_full": "Li7 Fe1 O5 F1",
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"formula_anonymous": "ABC5D7",
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},
{
"id": "jvasp-119357",
"created_at": "2022-09-04T14:38:50.674880Z",
"updated_at": "2022-09-04T14:38:50.674903Z",
"structure_string": "Li2 Mn3 Te1 O8\n1.0\n5.213517 0.123511 3.392153\n1.902529 4.856089 3.391838\n0.175944 0.123868 6.216235\nLi Mn Te O\n2 3 1 8\ndirect\n0.118297 0.118278 0.118328 Li\n0.881702 0.881723 0.881671 Li\n-0.000001 0.500001 0.499999 Mn\n0.500000 -0.000000 0.499999 Mn\n0.500002 0.499999 -0.000002 Mn\n0.500001 0.500001 0.500000 Te\n0.267923 0.267933 0.267926 O\n0.247902 0.247909 0.716833 O\n0.247862 0.716806 0.247869 O\n0.716810 0.247855 0.247872 O\n0.283189 0.752146 0.752128 O\n0.752137 0.283196 0.752130 O\n0.752098 0.752091 0.283167 O\n0.732075 0.732067 0.732074 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.753777400991895,
"density_atomic": 0.09228616851064435,
"volume": 151.70203970907332,
"volume_molar": 6.525507405051064,
"formula_full": "Li2 Mn3 Te1 O8",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-119318",
"created_at": "2022-09-04T14:38:51.374761Z",
"updated_at": "2022-09-04T14:38:51.374784Z",
"structure_string": "Li2 Co1 Ni3 O8\n1.0\n4.931813 0.003114 2.806983\n1.633624 4.653393 2.806983\n0.004391 0.003114 5.674673\nLi Co Ni O\n2 1 3 8\ndirect\n0.876332 0.876331 0.876333 Li\n0.123667 0.123667 0.123667 Li\n0.500000 0.499999 0.500000 Co\n0.500000 -0.000001 0.500000 Ni\n-0.000000 0.499999 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.291308 0.734920 0.734922 O\n0.734921 0.291307 0.734922 O\n0.262931 0.262931 0.262931 O\n0.734921 0.734920 0.291309 O\n0.265078 0.265077 0.708691 O\n0.737068 0.737067 0.737069 O\n0.265078 0.708690 0.265078 O\n0.708691 0.265077 0.265078 O\n",
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],
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"volume": 130.11682539339373,
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"formula_full": "Li2 Co1 Ni3 O8",
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}
]
}