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{
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"results": [
{
"id": "jvasp-12314",
"created_at": "2022-09-04T14:38:12.337058Z",
"updated_at": "2022-09-04T14:38:12.337075Z",
"structure_string": "Ga4 Pb2 O8\n1.0\n5.311427 0.000000 0.000000\n-2.655714 4.721810 0.000000\n0.000000 -0.000000 8.632733\nGa Pb O\n4 2 8\ndirect\n0.709945 0.346644 0.447806 Ga\n0.363302 0.653356 0.552194 Ga\n0.709945 0.346644 0.052194 Ga\n0.363302 0.653356 0.947806 Ga\n0.022297 0.048209 0.250000 Pb\n0.974089 0.951791 0.750000 Pb\n0.873677 0.386957 0.250000 O\n0.486720 0.613043 0.750000 O\n0.679818 -0.000000 0.500000 O\n0.679818 -0.000000 0.000000 O\n0.369326 0.361804 0.439609 O\n0.007522 0.638196 0.560390 O\n0.007522 0.638196 0.939609 O\n0.369326 0.361804 0.060390 O\n",
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"volume": 216.5050513381209,
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{
"id": "jvasp-42902",
"created_at": "2022-09-04T14:38:15.345323Z",
"updated_at": "2022-09-04T14:38:15.345355Z",
"structure_string": "Na2 V4 O8\n1.0\n-3.036124 3.036124 4.304411\n3.036124 -3.036124 4.304411\n3.036124 3.036124 -4.304411\nNa V O\n2 4 8\ndirect\n0.874999 0.125000 0.749999 Na\n0.125000 0.874999 0.250000 Na\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.499999 V\n0.000000 0.499999 0.499999 V\n0.730601 0.268678 0.038078 O\n0.307476 0.269398 0.038078 O\n0.731321 0.269398 0.461922 O\n0.730601 0.692523 0.461922 O\n0.269398 0.307476 0.538077 O\n0.268678 0.730601 0.538077 O\n0.692523 0.730601 0.961921 O\n0.269398 0.731321 0.961921 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08820948816412949,
"volume": 158.71308508162411,
"volume_molar": 6.827089562967118,
"formula_full": "Na2 V4 O8",
"formula_reduced": "NaV2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-12535",
"created_at": "2022-09-04T14:38:10.946337Z",
"updated_at": "2022-09-04T14:38:10.946367Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.238563 -0.047501\n7.365834 0.000000 0.000000\n0.000000 -2.908304 -8.498867\nK Zn Br\n4 2 8\ndirect\n0.230612 0.750000 0.429380 K\n0.769388 0.250000 0.570620 K\n0.283072 0.750000 0.948663 K\n0.716928 0.250000 0.051337 K\n0.718092 0.750000 0.796728 Zn\n0.281908 0.250000 0.203272 Zn\n0.899851 0.750000 0.075590 Br\n0.100149 0.250000 0.924410 Br\n0.916857 0.750000 0.624831 Br\n0.083143 0.250000 0.375169 Br\n0.493440 0.005715 0.736570 Br\n0.506561 0.505715 0.263430 Br\n0.506561 0.994284 0.263430 Br\n0.493440 0.494284 0.736570 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.387337153891508,
"density_atomic": 0.030826098792788022,
"volume": 454.16061546118823,
"volume_molar": 19.5358510996822,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0001828571428569,
"spacegroup": 11
},
{
"id": "jvasp-45929",
"created_at": "2022-09-04T14:38:07.045772Z",
"updated_at": "2022-09-04T14:38:07.045798Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-4.118552 4.111195 -0.023165\n4.118552 -0.023165 4.111195\n4.118552 4.111195 -0.023165\nLi V Co O\n2 2 2 8\ndirect\n0.500000 0.000001 0.000000 Li\n0.500002 0.500002 0.500000 Li\n0.122900 0.250001 0.127101 V\n0.877104 0.750003 0.872899 V\n0.500001 0.000001 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.757424 0.009003 0.251578 O\n0.753416 0.499137 0.247451 O\n0.246586 -0.000864 0.254277 O\n0.239421 0.490999 0.251577 O\n0.760583 0.509004 0.748422 O\n0.753416 0.000867 0.745723 O\n0.246588 0.500867 0.752549 O\n0.242579 0.991000 0.748422 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.313328549035234,
"density_atomic": 0.10056135624747793,
"volume": 139.21848831818156,
"volume_molar": 5.988523807475036,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.634787014285714,
"spacegroup": 74
},
{
"id": "jvasp-10745",
"created_at": "2022-09-04T14:38:28.479407Z",
"updated_at": "2022-09-04T14:38:28.479430Z",
"structure_string": "Ca2 V4 O8\n1.0\n5.381404 -0.000000 -2.825306\n-1.483321 5.172937 -2.825306\n-0.138036 -0.183181 6.274756\nCa V O\n2 4 8\ndirect\n0.374999 0.625000 0.750000 Ca\n0.624999 0.375000 0.249999 Ca\n-0.000000 0.000000 0.500000 V\n0.000000 0.500000 -0.000000 V\n0.499999 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.775538 0.804156 0.551078 O\n0.753076 0.224461 0.948921 O\n0.195844 0.224461 0.948921 O\n0.224461 0.195845 0.448921 O\n0.224461 0.753078 0.448921 O\n0.246923 0.775539 0.051079 O\n0.775538 0.246923 0.551078 O\n0.804155 0.775539 0.051078 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 4.044867031467998,
"density_atomic": 0.08278911897430381,
"volume": 169.10434817340354,
"volume_molar": 7.274072770202035,
"formula_full": "Ca2 V4 O8",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5443146885714283,
"spacegroup": 141
},
{
"id": "jvasp-46459",
"created_at": "2022-09-04T14:38:10.830463Z",
"updated_at": "2022-09-04T14:38:10.830496Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n-0.037951 4.172356 4.172356\n4.172356 -0.037951 4.172356\n4.172356 4.172356 -0.037951\nLi Ti Fe O\n2 3 1 8\ndirect\n0.119910 0.119910 0.119910 Li\n0.500032 0.500032 0.500032 Li\n0.498432 0.008323 0.498432 Ti\n0.498432 0.498432 0.008323 Ti\n0.008323 0.498432 0.498432 Ti\n0.882354 0.882354 0.882354 Fe\n0.259007 0.259007 0.259007 O\n0.712696 0.251535 0.251535 O\n0.251535 0.712696 0.251535 O\n0.251535 0.251535 0.712696 O\n0.746522 0.746522 0.281484 O\n0.746522 0.281484 0.746522 O\n0.281484 0.746522 0.746522 O\n0.743224 0.743224 0.743224 O\n",
"nsites": 14,
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"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.849068699213486,
"density_atomic": 0.09507553812169155,
"volume": 147.25133590178325,
"volume_molar": 6.33405908498986,
"formula_full": "Li2 Ti3 Fe1 O8",
"formula_reduced": "Li2Ti3FeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9454541785714285,
"spacegroup": 160
},
{
"id": "jvasp-46867",
"created_at": "2022-09-04T14:38:08.602573Z",
"updated_at": "2022-09-04T14:38:08.602607Z",
"structure_string": "Li3 Ni4 O4 F3\n1.0\n-0.000000 -2.041725 -2.041725\n0.000000 2.041725 -2.041725\n14.875306 0.000000 2.041725\nLi Ni O F\n3 4 4 3\ndirect\n0.496469 0.496469 0.992939 Li\n0.360674 0.360674 0.721346 Li\n0.928570 0.928570 0.857143 Li\n0.070095 0.070095 0.140189 Ni\n0.641522 0.641522 0.283047 Ni\n0.215619 0.215619 0.431238 Ni\n0.787047 0.787047 0.574096 Ni\n0.569188 0.569188 0.138379 O\n0.141681 0.141681 0.283361 O\n0.715461 0.715461 0.430926 O\n0.287954 0.287954 0.575907 O\n0.994694 0.994694 0.989392 F\n0.862446 0.862446 0.724895 F\n0.428571 0.428571 0.857143 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 5.042278193830692,
"density_atomic": 0.11288536421643663,
"volume": 124.01962023312085,
"volume_molar": 5.33474007175427,
"formula_full": "Li3 Ni4 O4 F3",
"formula_reduced": "Li3Ni4O4F3",
"formula_anonymous": "A3B3C4D4",
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},
{
"id": "jvasp-53503",
"created_at": "2022-09-04T14:38:08.590890Z",
"updated_at": "2022-09-04T14:38:08.590919Z",
"structure_string": "Al4 Pb2 Se8\n1.0\n6.284386 -0.110308 0.000000\n-3.068368 5.485508 0.000000\n0.000000 0.000000 10.937202\nAl Pb Se\n4 2 8\ndirect\n0.238163 0.759139 0.000000 Al\n0.240862 0.761837 0.500000 Al\n0.759139 0.238163 0.500000 Al\n0.761837 0.240861 0.000000 Al\n0.500000 0.500000 0.250000 Pb\n0.500000 0.500000 0.750000 Pb\n-0.000000 0.500000 0.169121 Se\n0.183974 0.346952 0.500000 Se\n0.500000 -0.000000 0.330879 Se\n0.346952 0.183974 0.000000 Se\n0.653049 0.816026 0.000000 Se\n0.500000 -0.000000 0.669121 Se\n0.816026 0.653048 0.500000 Se\n-0.000000 0.500000 0.830879 Se\n",
"nsites": 14,
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"elements": [
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"Pb",
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],
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"density": 5.132824000317443,
"density_atomic": 0.03749964757697479,
"volume": 373.3368419333135,
"volume_molar": 16.05919295011632,
"formula_full": "Al4 Pb2 Se8",
"formula_reduced": "Al2PbSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 66
},
{
"id": "jvasp-22463",
"created_at": "2022-09-04T14:38:12.585532Z",
"updated_at": "2022-09-04T14:38:12.585554Z",
"structure_string": "Er4 Fe2 C8\n1.0\n4.614622 -0.000000 1.917127\n1.778414 5.855612 2.231646\n-0.000607 0.032442 6.513843\nEr Fe C\n4 2 8\ndirect\n0.144965 0.510221 0.199846 Er\n0.855033 0.489778 0.800155 Er\n0.355033 0.800154 0.489779 Er\n0.644965 0.199845 0.510222 Er\n0.250000 -0.000000 0.000000 Fe\n0.750000 -0.000000 0.000001 Fe\n0.421495 0.245172 0.911837 C\n0.578503 0.754827 0.088164 C\n0.078504 0.088163 0.754828 C\n0.921495 0.911837 0.245174 C\n0.370713 0.468111 0.790462 C\n0.629285 0.531889 0.209539 C\n0.870713 0.790461 0.468112 C\n0.129285 0.209538 0.531889 C\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.282179048677385,
"density_atomic": 0.07963743553010942,
"volume": 175.79672055997915,
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"formula_full": "Er4 Fe2 C8",
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},
{
"id": "jvasp-52345",
"created_at": "2022-09-04T14:38:17.067283Z",
"updated_at": "2022-09-04T14:38:17.067300Z",
"structure_string": "Ce3 Th2 O9\n1.0\n3.915862 0.000444 -0.000680\n-0.000504 5.608558 -0.001439\n-1.955796 -2.802592 9.829348\nCe Th O\n3 2 9\ndirect\n0.396676 0.388232 0.792127 Ce\n0.000660 0.039354 0.000053 Ce\n0.604617 0.596163 0.207980 Ce\n0.198113 0.193160 0.394963 Th\n0.803192 0.798246 0.605141 Th\n0.912311 0.669995 0.823416 O\n0.302012 0.545198 0.602775 O\n0.299834 0.044681 0.598429 O\n0.088995 0.846647 0.176694 O\n0.699309 0.942488 0.397335 O\n0.898230 0.155532 0.795215 O\n0.701459 0.446310 0.401673 O\n0.103080 0.360384 0.204895 O\n0.500652 0.263041 0.000052 O\n",
"nsites": 14,
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],
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"density_atomic": 0.06485918768493337,
"volume": 215.85222540880147,
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"formula_full": "Ce3 Th2 O9",
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"formula_anonymous": "A2B3C9",
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"spacegroup": 44
},
{
"id": "jvasp-46142",
"created_at": "2022-09-04T14:38:07.541107Z",
"updated_at": "2022-09-04T14:38:07.541120Z",
"structure_string": "Li2 Mn3 Ni1 O8\n1.0\n-4.112288 4.112288 -0.059816\n4.112288 -0.059816 4.112288\n4.052474 4.052474 0.000000\nLi Mn Ni O\n2 3 1 8\ndirect\n0.122800 0.254402 0.122800 Li\n0.877200 0.745598 0.877199 Li\n0.500000 -0.000001 0.000000 Mn\n0.500000 -0.000001 0.500000 Mn\n-0.000000 0.500000 0.499999 Mn\n0.500000 0.500000 0.499999 Ni\n0.743290 0.466726 0.289983 O\n0.737918 0.024163 0.737918 O\n0.289983 0.013422 0.743289 O\n0.743290 0.466726 0.743289 O\n0.256710 0.533273 0.256710 O\n0.710016 0.986578 0.256710 O\n0.262081 0.975837 0.262081 O\n0.256710 0.533273 0.710016 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.459627618121313,
"density_atomic": 0.10290278647767685,
"volume": 136.05073758655777,
"volume_molar": 5.852262087486239,
"formula_full": "Li2 Mn3 Ni1 O8",
"formula_reduced": "Li2Mn3NiO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-52473",
"created_at": "2022-09-04T14:38:15.072391Z",
"updated_at": "2022-09-04T14:38:15.072418Z",
"structure_string": "Ca4 Hf2 O8\n1.0\n3.270478 0.000000 0.000000\n0.000000 5.726609 -0.000000\n0.000000 -0.000000 9.875628\nCa Hf O\n4 2 8\ndirect\n0.500000 0.066590 0.319712 Ca\n0.500000 0.433410 0.819712 Ca\n0.500000 0.566590 0.180288 Ca\n0.500000 0.933410 0.680288 Ca\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.000000 0.137521 0.806573 O\n0.500000 0.227486 0.044391 O\n0.500000 0.272514 0.544391 O\n0.000000 0.362480 0.306573 O\n0.000000 0.637521 0.693428 O\n0.500000 0.727487 0.455609 O\n0.500000 0.772514 0.955609 O\n0.000000 0.862480 0.193428 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.793335263218553,
"density_atomic": 0.07569279634222185,
"volume": 184.9581555515967,
"volume_molar": 7.956028910297791,
"formula_full": "Ca4 Hf2 O8",
"formula_reduced": "Ca2HfO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.8152139771428573,
"spacegroup": 55
}
]
}