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{
"id": "jvasp-8609",
"created_at": "2022-09-04T14:37:07.295257Z",
"updated_at": "2022-09-04T14:37:07.295278Z",
"structure_string": "Sr2 Co1 Cl2 O2\n1.0\n3.783093 0.000000 -0.981297\n-0.254539 3.774519 -0.981297\n0.198036 0.211841 8.546393\nSr Co Cl O\n2 1 2 2\ndirect\n0.608693 0.608693 0.217385 Sr\n0.391308 0.391307 0.782614 Sr\n0.000000 0.000000 0.000000 Co\n0.186360 0.186362 0.372721 Cl\n0.813639 0.813638 0.627278 Cl\n0.500000 0.000000 -0.000000 O\n0.999998 0.500000 -0.000001 O\n",
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"elements": [
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"formula_full": "Sr2 Co1 Cl2 O2",
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{
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"structure_string": "Sr3 Co2 Cl2 O5\n1.0\n3.814800 -0.000000 -0.613805\n-0.098761 3.813521 -0.613805\n0.031826 0.032661 12.359198\nSr Co Cl O\n3 2 2 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.154866 0.154867 0.309734 Sr\n0.845134 0.845132 0.690267 Sr\n0.423332 0.423332 0.846664 Co\n0.576668 0.576669 0.153338 Co\n0.295204 0.295202 0.590405 Cl\n0.704799 0.704796 0.409596 Cl\n0.500000 0.500001 0.000000 O\n0.413431 0.913430 0.826860 O\n0.913431 0.413429 0.826860 O\n0.086570 0.586569 0.173141 O\n0.586570 0.086571 0.173141 O\n",
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"formula_full": "Sr3 Co2 Cl2 O5",
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"formula_anonymous": "A2B2C3D5",
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"spacegroup": 139
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{
"id": "jvasp-57036",
"created_at": "2022-09-04T14:36:38.449904Z",
"updated_at": "2022-09-04T14:36:38.449934Z",
"structure_string": "Sr2 Co1 Cl2 O2\n1.0\n3.787746 -0.000164 -0.955196\n-0.241328 3.781054 -0.957624\n0.141813 0.154967 8.549948\nSr Co Cl O\n2 1 2 2\ndirect\n0.391307 0.391305 0.782613 Sr\n0.608693 0.608697 0.217388 Sr\n-0.000001 0.000001 0.999999 Co\n0.813639 0.813634 0.627273 Cl\n0.186361 0.186367 0.372727 Cl\n0.499999 0.000001 0.999999 O\n-0.000000 0.499999 0.000000 O\n",
"nsites": 7,
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"chemical_system": "Cl-Co-O-Sr",
"density": 4.530063341975817,
"density_atomic": 0.056652987314005476,
"volume": 123.55923900714578,
"volume_molar": 10.629873278564492,
"formula_full": "Sr2 Co1 Cl2 O2",
"formula_reduced": "Sr2Co(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.8441826650000002,
"spacegroup": 139
},
{
"id": "jvasp-112772",
"created_at": "2022-09-04T14:38:43.184340Z",
"updated_at": "2022-09-04T14:38:43.184364Z",
"structure_string": "Sr4 Co2 Cl2 O6\n1.0\n3.838179 -0.000000 0.000000\n0.000000 3.838179 0.000000\n-0.000000 -0.000000 14.616739\nSr Co Cl O\n4 2 2 6\ndirect\n-0.000000 0.500000 0.093754 Sr\n0.500000 0.000000 0.906246 Sr\n-0.000000 0.500000 0.341472 Sr\n0.500000 0.000000 0.658528 Sr\n0.500000 0.000000 0.209476 Co\n-0.000000 0.500000 0.790525 Co\n0.500000 0.000000 0.424992 Cl\n-0.000000 0.500000 0.575008 Cl\n-0.000000 0.500000 0.925272 O\n0.500000 0.000000 0.074728 O\n0.500000 0.500000 0.772652 O\n0.500000 0.500000 0.227348 O\n0.000000 0.000000 0.227348 O\n0.000000 0.000000 0.772652 O\n",
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"elements": [
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"density_atomic": 0.06501702502271826,
"volume": 215.32821588050388,
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"formula_full": "Sr4 Co2 Cl2 O6",
"formula_reduced": "Sr2CoClO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 129
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{
"id": "jvasp-41954",
"created_at": "2022-09-04T14:37:44.421238Z",
"updated_at": "2022-09-04T14:37:44.421259Z",
"structure_string": "Sr6 Co2 C6 N6\n1.0\n4.352990 -7.539598 -0.000000\n4.352990 7.539599 -0.000000\n0.000000 0.000000 5.396037\nSr Co C N\n6 2 6 6\ndirect\n0.370559 0.306741 0.750000 Sr\n0.693259 0.063818 0.750000 Sr\n0.306741 0.936182 0.250000 Sr\n0.629441 0.693259 0.250000 Sr\n0.936182 0.629441 0.750000 Sr\n0.063818 0.370559 0.250000 Sr\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n0.695162 0.146957 0.250000 C\n0.304839 0.853043 0.750000 C\n0.853043 0.548205 0.250000 C\n0.548205 0.695161 0.750000 C\n0.146957 0.451795 0.750000 C\n0.451795 0.304839 0.250000 C\n0.977965 0.703594 0.250000 N\n0.022035 0.296406 0.750000 N\n0.703594 0.725629 0.750000 N\n0.296406 0.274371 0.250000 N\n0.725629 0.022035 0.250000 N\n0.274371 0.977965 0.750000 N\n",
"nsites": 20,
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"elements": [
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"Co",
"C",
"N"
],
"chemical_system": "C-Co-N-Sr",
"density": 3.7491290386292153,
"density_atomic": 0.05646628193837523,
"volume": 354.19367653473455,
"volume_molar": 10.665020881970404,
"formula_full": "Sr6 Co2 C6 N6",
"formula_reduced": "Sr3Co(CN)3",
"formula_anonymous": "AB3C3D3",
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{
"id": "jvasp-94989",
"created_at": "2022-09-04T14:36:05.808257Z",
"updated_at": "2022-09-04T14:36:05.808282Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.824999 -0.000000 -0.874417\n-0.199897 3.819773 -0.874417\n0.153410 0.161648 9.474208\nSr Co Br O\n2 1 2 2\ndirect\n0.403617 0.403618 0.807235 Sr\n0.596381 0.596381 0.192763 Sr\n0.000000 0.000000 0.000000 Co\n0.178503 0.178503 0.357007 Br\n0.821496 0.821496 0.642993 Br\n-0.000000 0.500000 0.000001 O\n0.500000 0.000000 0.000001 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Br-Co-O-Sr",
"density": 5.070457683957029,
"density_atomic": 0.050177255226916344,
"volume": 139.50543863636892,
"volume_molar": 12.0017341179108,
"formula_full": "Sr2 Co1 Br2 O2",
"formula_reduced": "Sr2Co(BrO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
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{
"id": "jvasp-8616",
"created_at": "2022-09-04T14:36:31.735215Z",
"updated_at": "2022-09-04T14:36:31.735229Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.813710 0.000000 -0.922195\n-0.222997 3.807186 -0.922195\n0.272452 0.288876 9.473551\nSr Co Br O\n2 1 2 2\ndirect\n0.596330 0.596329 0.192658 Sr\n0.403669 0.403672 0.807342 Sr\n0.000000 0.000000 0.000000 Co\n0.178426 0.178427 0.356851 Br\n0.821573 0.821574 0.643147 Br\n0.500001 0.000000 -0.000000 O\n0.999999 0.500001 -0.000001 O\n",
"nsites": 7,
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"elements": [
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"density": 5.067632796178318,
"density_atomic": 0.05014930013412299,
"volume": 139.58320417789847,
"volume_molar": 12.008424332730351,
"formula_full": "Sr2 Co1 Br2 O2",
"formula_reduced": "Sr2Co(BrO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
},
{
"id": "jvasp-102679",
"created_at": "2022-09-04T14:36:52.559914Z",
"updated_at": "2022-09-04T14:36:52.559939Z",
"structure_string": "Sr1 Ce1 V1 O4\n1.0\n3.708763 0.058823 -5.751534\n-0.272392 3.699214 -5.751534\n-0.053788 -0.058823 6.843404\nSr Ce V O\n1 1 1 4\ndirect\n0.643760 0.643759 -0.000000 Sr\n0.356396 0.356396 -0.000000 Ce\n-0.002302 -0.002302 0.000000 V\n0.996610 0.496610 0.499999 O\n0.496610 0.996610 0.499999 O\n0.834749 0.834747 -0.000001 O\n0.174174 0.174173 -0.000000 O\n",
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"elements": [
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"density_atomic": 0.07648211224827152,
"volume": 91.52466889613393,
"volume_molar": 7.873920558641607,
"formula_full": "Sr1 Ce1 V1 O4",
"formula_reduced": "SrCeVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.10248143,
"spacegroup": 107
},
{
"id": "jvasp-100542",
"created_at": "2022-09-04T14:36:35.323324Z",
"updated_at": "2022-09-04T14:36:35.323346Z",
"structure_string": "Sr1 Ce1 Al1 O4\n1.0\n3.605851 0.000781 -5.729004\n-0.299479 3.593393 -5.729004\n-0.000718 -0.000781 6.769317\nSr Ce Al O\n1 1 1 4\ndirect\n0.643904 0.643904 -0.000000 Sr\n0.356674 0.356674 1.000000 Ce\n0.003600 0.003600 -0.000000 Al\n0.995064 0.495065 0.500000 O\n0.495064 0.995064 0.500000 O\n0.839640 0.839639 -0.000000 O\n0.166050 0.166050 1.000000 O\n",
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"elements": [
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],
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"density": 6.0359595598509825,
"density_atomic": 0.07983486063550382,
"volume": 87.6809947969896,
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"formula_full": "Sr1 Ce1 Al1 O4",
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"spacegroup": 107
},
{
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"created_at": "2022-09-04T14:38:12.052681Z",
"updated_at": "2022-09-04T14:38:12.052706Z",
"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.813143 0.000000 0.000000\n0.000000 5.956277 0.000000\n0.000000 0.000000 8.268612\nSr Cd W O\n4 2 2 12\ndirect\n0.000000 0.511715 0.256893 Sr\n0.000000 0.511715 0.743107 Sr\n0.500000 0.950287 0.243107 Sr\n0.500000 0.950287 0.756893 Sr\n0.500000 0.464848 0.000000 Cd\n0.000000 -0.002849 0.500000 Cd\n0.000000 0.974363 0.000000 W\n0.500000 0.487636 0.500000 W\n0.232474 0.736877 0.000000 O\n0.767526 0.736877 0.000000 O\n0.500000 0.506072 0.732624 O\n0.261182 0.269161 0.500000 O\n0.738818 0.269161 0.500000 O\n0.267526 0.725123 0.500000 O\n0.732473 0.725123 0.500000 O\n0.000000 0.955930 0.232627 O\n0.000000 0.955930 0.767373 O\n0.500000 0.506072 0.267376 O\n0.238821 0.192838 0.000000 O\n0.761179 0.192838 0.000000 O\n",
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"density": 6.582893210083024,
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"volume": 286.2981268053643,
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"formula_full": "Sr4 Cd2 W2 O12",
"formula_reduced": "Sr2CdWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 59
},
{
"id": "jvasp-96645",
"created_at": "2022-09-04T14:36:13.252930Z",
"updated_at": "2022-09-04T14:36:13.252948Z",
"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.766394 0.000000 -0.002812\n0.000000 5.913395 0.000000\n0.011217 0.000000 8.184344\nSr Cd W O\n4 2 2 12\ndirect\n0.010166 0.547006 0.251596 Sr\n0.489834 0.047006 0.248404 Sr\n0.989833 0.452995 0.748404 Sr\n0.510166 0.952995 0.751596 Sr\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.586426 0.470559 0.271538 O\n0.913574 0.970560 0.228462 O\n0.680110 0.229946 0.549756 O\n0.272705 0.815129 0.040818 O\n0.227295 0.315129 0.459182 O\n0.727295 0.184872 0.959182 O\n0.772705 0.684872 0.540818 O\n0.180110 0.270054 0.049756 O\n0.319890 0.770055 0.450244 O\n0.819890 0.729946 0.950244 O\n0.086426 0.029441 0.771538 O\n0.413574 0.529442 0.728461 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cd-O-Sr-W",
"density": 6.753205230838813,
"density_atomic": 0.07166459113512279,
"volume": 279.0778497890293,
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"formula_full": "Sr4 Cd2 W2 O12",
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"spacegroup": 14
},
{
"id": "jvasp-45257",
"created_at": "2022-09-04T14:38:10.792235Z",
"updated_at": "2022-09-04T14:38:10.792260Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n6.831430 0.035789 -0.047679\n-0.048262 6.831354 -0.047679\n0.035351 0.035789 6.831505\nSr Cd Pt O\n6 2 2 12\ndirect\n0.750000 0.386512 0.113488 Sr\n0.113488 0.750000 0.386512 Sr\n0.386512 0.113488 0.750000 Sr\n0.886512 0.250000 0.613488 Sr\n0.250000 0.613488 0.886513 Sr\n0.613488 0.886512 0.250000 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948161 0.082960 0.285402 O\n0.582960 0.448161 0.785402 O\n0.214599 0.417040 0.551839 O\n0.551839 0.214599 0.417040 O\n0.417040 0.551839 0.214599 O\n0.917040 0.714598 0.051839 O\n0.051839 0.917040 0.714599 O\n0.714598 0.051839 0.917040 O\n0.785402 0.582960 0.448161 O\n0.448161 0.785401 0.582960 O\n0.285402 0.948160 0.082960 O\n0.082960 0.285401 0.948161 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cd-O-Pt-Sr",
"density": 6.940646693866062,
"density_atomic": 0.06899858919388153,
"volume": 318.84709900634977,
"volume_molar": 8.727918686972245,
"formula_full": "Sr6 Cd2 Pt2 O12",
"formula_reduced": "Sr3CdPtO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
}
]
}