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{
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{
"id": "jvasp-30588",
"created_at": "2022-09-04T14:37:16.841279Z",
"updated_at": "2022-09-04T14:37:16.841304Z",
"structure_string": "Cr1 O2\n1.0\n2.678775 0.014913 4.107571\n1.232146 2.378629 4.107571\n0.024367 0.014913 4.903814\nCr O\n1 2\ndirect\n0.500003 0.499998 0.499999 Cr\n0.758226 0.758221 0.758222 O\n0.241779 0.241775 0.241776 O\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.09730505400840901,
"volume": 30.830875441893724,
"volume_molar": 6.188929055503706,
"formula_full": "Cr1 O2",
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{
"id": "jvasp-68585",
"created_at": "2022-09-04T14:35:59.177975Z",
"updated_at": "2022-09-04T14:35:59.178000Z",
"structure_string": "Mg1 Be2 Tc1\n1.0\n3.032545 -0.000000 0.000000\n-0.000000 3.032545 -0.000000\n0.000000 -0.000000 5.600916\nMg Be Tc\n1 2 1\ndirect\n0.499999 0.499999 0.000000 Mg\n0.000000 0.000000 0.688532 Be\n0.000000 0.000000 0.311469 Be\n0.499999 0.499999 0.500000 Tc\n",
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"volume": 51.507867228866154,
"volume_molar": 7.754690667490578,
"formula_full": "Mg1 Be2 Tc1",
"formula_reduced": "MgBe2Tc",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-112282",
"created_at": "2022-09-04T14:38:26.653003Z",
"updated_at": "2022-09-04T14:38:26.653031Z",
"structure_string": "Mn5 Cr1 O12\n1.0\n4.985606 0.002480 0.236159\n-2.512716 4.306104 0.236159\n0.402968 0.702103 8.942016\nMn Cr O\n5 1 12\ndirect\n0.166704 0.833352 0.499999 Mn\n0.666634 0.333295 0.000000 Mn\n0.333295 0.666633 0.000001 Mn\n0.833353 0.166704 0.499999 Mn\n0.500029 0.500029 0.499999 Mn\n-0.000036 -0.000036 0.000002 Cr\n0.700274 0.035734 0.892001 O\n0.628770 0.628769 0.108000 O\n-0.035804 0.299660 0.107998 O\n0.464239 0.130997 0.607884 O\n0.797749 0.797748 0.607907 O\n0.535817 0.869058 0.392118 O\n0.869059 0.535817 0.392118 O\n0.371159 0.371158 0.891999 O\n0.035734 0.700272 0.892001 O\n0.299660 -0.035803 0.107998 O\n0.130997 0.464238 0.607885 O\n0.202307 0.202307 0.392095 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.52416235802783,
"density_atomic": 0.094550280177546,
"volume": 190.37489858517284,
"volume_molar": 6.369246869170198,
"formula_full": "Mn5 Cr1 O12",
"formula_reduced": "Mn5CrO12",
"formula_anonymous": "AB5C12",
"energy_above_hull": 3.735714200383142,
"spacegroup": 12
},
{
"id": "jvasp-114366",
"created_at": "2022-09-04T14:38:40.930199Z",
"updated_at": "2022-09-04T14:38:40.930224Z",
"structure_string": "Na1 Sb1 O1\n1.0\n4.638722 0.000000 0.000000\n-2.319361 4.017251 -0.000000\n-0.000000 -0.000000 3.166114\nNa Sb O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.666666 0.333333 0.000000 Sb\n0.333333 0.666666 0.000000 O\n",
"nsites": 3,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Na-O-Sb",
"density": 4.524222686348689,
"density_atomic": 0.05084724103687622,
"volume": 59.000251317948475,
"volume_molar": 11.843593943735373,
"formula_full": "Na1 Sb1 O1",
"formula_reduced": "NaSbO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.9738328666666668,
"spacegroup": 187
},
{
"id": "jvasp-2097",
"created_at": "2022-09-04T14:36:46.180371Z",
"updated_at": "2022-09-04T14:36:46.180395Z",
"structure_string": "Ga2 F6\n1.0\n4.397924 0.058712 2.899149\n1.591399 4.100320 2.899149\n0.084550 0.058712 5.266844\nGa F\n2 6\ndirect\n0.500000 0.499999 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.250000 0.616530 0.883469 F\n0.616531 0.883468 0.250001 F\n0.116531 0.750000 0.383469 F\n0.383469 0.116530 0.750000 F\n0.750000 0.383468 0.116532 F\n0.883468 0.249999 0.616532 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"F"
],
"chemical_system": "F-Ga",
"density": 4.524397290075168,
"density_atomic": 0.08600676234431597,
"volume": 93.01594179272935,
"volume_molar": 7.001938679997287,
"formula_full": "Ga2 F6",
"formula_reduced": "GaF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-119991",
"created_at": "2022-09-04T14:38:54.082867Z",
"updated_at": "2022-09-04T14:38:54.082900Z",
"structure_string": "Be1 Si1 Te1\n1.0\n4.921194 0.000000 -0.000000\n-2.460597 4.261879 0.000000\n0.000000 -0.000000 2.882062\nBe Si Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.333333 0.666668 0.000000 Si\n0.666667 0.333334 0.000000 Te\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Si",
"Te"
],
"chemical_system": "Be-Si-Te",
"density": 4.52440698063115,
"density_atomic": 0.049630235297974445,
"volume": 60.44702351275048,
"volume_molar": 12.134016137227102,
"formula_full": "Be1 Si1 Te1",
"formula_reduced": "BeSiTe",
"formula_anonymous": "ABC",
"energy_above_hull": 2.019540822222222,
"spacegroup": 187
},
{
"id": "jvasp-13155",
"created_at": "2022-09-04T14:36:50.698988Z",
"updated_at": "2022-09-04T14:36:50.698999Z",
"structure_string": "Al2 Bi2 Br12\n1.0\n7.766130 -0.205493 0.046971\n-1.208458 7.492700 -0.132921\n-2.460693 -2.355614 9.088866\nAl Bi Br\n2 2 12\ndirect\n0.680082 0.272287 0.843162 Al\n0.319918 0.727714 0.156839 Al\n0.803189 0.481008 0.291489 Bi\n0.196812 0.518993 0.708512 Bi\n0.526331 0.289594 0.352903 Br\n0.473670 0.710407 0.647097 Br\n0.759264 0.586951 0.962526 Br\n0.240736 0.413051 0.037474 Br\n0.842512 0.182576 0.681456 Br\n0.157489 0.817425 0.318545 Br\n0.744122 0.128015 0.034337 Br\n0.255878 0.871986 0.965663 Br\n0.368047 0.177614 0.707967 Br\n0.631953 0.822387 0.292034 Br\n0.067362 0.294000 0.405122 Br\n0.932639 0.706001 0.594878 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"Bi",
"Br"
],
"chemical_system": "Al-Bi-Br",
"density": 4.5244130675985925,
"density_atomic": 0.03046931832314098,
"volume": 525.1184102746481,
"volume_molar": 19.764606139633507,
"formula_full": "Al2 Bi2 Br12",
"formula_reduced": "AlBiBr6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.18463271625,
"spacegroup": 2
},
{
"id": "jvasp-1852",
"created_at": "2022-09-04T14:36:02.686251Z",
"updated_at": "2022-09-04T14:36:02.686260Z",
"structure_string": "K1 Y1 Te2\n1.0\n4.425819 0.078729 7.282817\n2.099049 3.897186 7.282817\n0.129203 0.078729 8.521185\nK Y Te\n1 1 2\ndirect\n0.500000 0.500001 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.262662 0.262663 0.262663 Te\n0.737337 0.737338 0.737337 Te\n",
"nsites": 4,
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"elements": [
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"Y",
"Te"
],
"chemical_system": "K-Te-Y",
"density": 4.524493759254334,
"density_atomic": 0.028441381227616844,
"volume": 140.64014570839348,
"volume_molar": 21.173868849071386,
"formula_full": "K1 Y1 Te2",
"formula_reduced": "KYTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5750897458333333,
"spacegroup": 166
},
{
"id": "jvasp-49633",
"created_at": "2022-09-04T14:37:01.137446Z",
"updated_at": "2022-09-04T14:37:01.137465Z",
"structure_string": "Al4 Cr4 O12\n1.0\n4.973121 0.000000 0.000000\n0.000000 5.017693 0.000000\n0.000000 0.000000 7.470049\nAl Cr O\n4 4 12\ndirect\n0.989598 0.972401 0.750000 Al\n0.489598 0.527598 0.250000 Al\n0.510402 0.472401 0.750000 Al\n0.010402 0.027598 0.250000 Al\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.640684 0.116569 0.750000 O\n0.140684 0.383431 0.250000 O\n0.661678 0.335362 0.078042 O\n0.161678 0.164637 0.921958 O\n0.838322 0.835362 0.421958 O\n0.161678 0.164637 0.578042 O\n0.338322 0.664637 0.921958 O\n0.838322 0.835362 0.078042 O\n0.359316 0.883431 0.250000 O\n0.661678 0.335362 0.421958 O\n0.338322 0.664637 0.578042 O\n0.859316 0.616568 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 4.524531495847107,
"density_atomic": 0.10729350501198713,
"volume": 186.404573117129,
"volume_molar": 5.612772888095314,
"formula_full": "Al4 Cr4 O12",
"formula_reduced": "AlCrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-112821",
"created_at": "2022-09-04T14:38:44.035837Z",
"updated_at": "2022-09-04T14:38:44.035861Z",
"structure_string": "Li5 Mn3 Ni2 O10\n1.0\n4.856383 0.006340 -1.130632\n-1.184420 4.658656 -1.494151\n-0.036924 0.018024 7.735273\nLi Mn Ni O\n5 3 2 10\ndirect\n0.199941 0.924963 0.423195 Li\n0.388773 0.285468 0.774724 Li\n0.499999 0.500002 0.499999 Li\n0.611230 0.714532 0.225278 Li\n0.800055 0.075043 0.576805 Li\n0.000002 0.499998 -0.000001 Mn\n0.689100 0.897839 0.891478 Mn\n0.310900 0.102162 0.108524 Mn\n0.900637 0.309024 0.313939 Ni\n0.099362 0.690977 0.686060 Ni\n0.638993 0.267021 0.040985 O\n0.042351 0.115184 0.871628 O\n0.361010 0.732974 0.959015 O\n0.143969 0.307613 0.550868 O\n0.232445 0.461281 0.222641 O\n0.465955 0.900566 0.669904 O\n0.534049 0.099436 0.330096 O\n0.767554 0.538714 0.777358 O\n0.856027 0.692392 0.449129 O\n0.957651 0.884811 0.128373 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.524601288740869,
"density_atomic": 0.11427045320562339,
"volume": 175.0233716498096,
"volume_molar": 5.270076901824735,
"formula_full": "Li5 Mn3 Ni2 O10",
"formula_reduced": "Li5Mn3(NiO5)2",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 2.5871260762068964,
"spacegroup": 2
},
{
"id": "jvasp-112994",
"created_at": "2022-09-04T14:38:46.325822Z",
"updated_at": "2022-09-04T14:38:46.325853Z",
"structure_string": "Y1 Ga3 B4 O12\n1.0\n5.854249 -0.003680 -1.472780\n-1.888335 5.541339 -1.472780\n-0.002636 -0.003680 6.036664\nY Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Y\n0.050126 0.949874 0.500000 Ga\n0.949875 0.500000 0.050126 Ga\n0.499999 0.050126 0.949873 Ga\n0.447357 0.552644 0.000000 B\n0.552643 0.000000 0.447356 B\n-0.000000 0.447356 0.552643 B\n0.000000 0.000000 0.000000 B\n0.592368 0.407633 0.000000 O\n0.000001 0.854706 0.145294 O\n0.145294 0.000000 0.854705 O\n0.854706 0.145294 0.000000 O\n0.867376 0.471411 0.708345 O\n0.528589 0.132624 0.291654 O\n0.132624 0.291654 0.528589 O\n0.708346 0.867376 0.471411 O\n0.407632 0.000000 0.592367 O\n0.291655 0.528589 0.132624 O\n0.471411 0.708346 0.867375 O\n0.000000 0.592368 0.407632 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.5246099960549735,
"density_atomic": 0.1021835479864817,
"volume": 195.7262239773264,
"volume_molar": 5.893454356073733,
"formula_full": "Y1 Ga3 B4 O12",
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 155
},
{
"id": "jvasp-30721",
"created_at": "2022-09-04T14:38:14.116863Z",
"updated_at": "2022-09-04T14:38:14.116878Z",
"structure_string": "Mg4 Sn8 O16\n1.0\n6.970145 -0.000105 -0.000001\n-0.000094 6.141812 -0.000002\n0.000028 0.000029 11.169373\nMg Sn O\n4 8 16\ndirect\n0.935038 0.249996 0.749999 Mg\n0.064962 0.750002 0.249998 Mg\n0.234505 0.250007 0.249994 Mg\n0.765495 0.749991 0.749995 Mg\n0.999889 0.499999 0.000014 Sn\n0.000109 -0.000001 0.500014 Sn\n0.000109 0.500001 0.500015 Sn\n0.999890 0.000001 0.000014 Sn\n0.597980 0.249987 0.549749 Sn\n0.402022 0.750010 0.049746 Sn\n0.402212 0.750010 0.450191 Sn\n0.597788 0.249988 0.950193 Sn\n0.782041 0.495276 0.632291 O\n0.217962 0.995289 0.132290 O\n0.218126 0.504712 0.367707 O\n0.217961 0.504724 0.132290 O\n0.218127 0.995300 0.367707 O\n0.781873 0.004700 0.867708 O\n0.834863 0.249993 0.079020 O\n0.885457 0.749996 0.102477 O\n0.164886 0.750006 0.920975 O\n0.165140 0.750005 0.579018 O\n0.114375 0.250005 0.897569 O\n0.114543 0.250004 0.602476 O\n0.782040 0.004708 0.632291 O\n0.885626 0.749994 0.397571 O\n0.835113 0.249993 0.420978 O\n0.781872 0.495285 0.867709 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.524700690258959,
"density_atomic": 0.0585586297177953,
"volume": 478.15326511117314,
"volume_molar": 10.283950954832434,
"formula_full": "Mg4 Sn8 O16",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3062452071428567,
"spacegroup": 59
}
]
}