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{
"id": "jvasp-87091",
"created_at": "2022-09-04T14:35:49.572557Z",
"updated_at": "2022-09-04T14:35:49.572586Z",
"structure_string": "K3 Na1 Se2 O8\n1.0\n5.861395 0.000000 -0.000000\n-2.930697 5.076116 -0.000000\n-0.000000 -0.000000 7.509885\nK Na Se O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.666666 0.333333 0.159473 K\n0.333333 0.666667 0.840527 K\n0.000000 0.000000 0.000000 Na\n0.666666 0.333333 0.719469 Se\n0.333333 0.666667 0.280530 Se\n0.358760 0.179380 0.801036 O\n0.820619 0.179380 0.801036 O\n0.820619 0.641241 0.801036 O\n0.179380 0.820621 0.198963 O\n0.641240 0.820621 0.198963 O\n0.179380 0.358760 0.198963 O\n0.333333 0.666667 0.500477 O\n0.666666 0.333333 0.499522 O\n",
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"density_atomic": 0.06265593589353623,
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"formula_full": "K3 Na1 Se2 O8",
"formula_reduced": "K3Na(SeO4)2",
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{
"id": "jvasp-89035",
"created_at": "2022-09-04T14:35:48.882937Z",
"updated_at": "2022-09-04T14:35:48.882963Z",
"structure_string": "Tl4 Mo2 O8\n1.0\n6.178258 -0.034325 0.134059\n2.816364 5.499103 0.134059\n0.049462 0.030050 8.029988\nTl Mo O\n4 2 8\ndirect\n0.675704 0.654272 0.176423 Tl\n0.345728 0.324296 0.823578 Tl\n0.048593 0.951406 0.500000 Tl\n-0.002761 0.002761 0.000000 Tl\n0.358676 0.313855 0.307734 Mo\n0.686144 0.641324 0.692267 Mo\n0.218452 0.598938 0.199372 O\n0.401061 0.781548 0.800629 O\n0.296255 0.097859 0.201847 O\n0.902140 0.703745 0.798153 O\n0.676510 0.225175 0.299965 O\n0.774825 0.323490 0.700035 O\n0.649191 0.759922 0.484914 O\n0.240078 0.350808 0.515086 O\n",
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"elements": [
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"Mo",
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],
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"density_atomic": 0.05118008602499487,
"volume": 273.5438934815937,
"volume_molar": 11.766570218461458,
"formula_full": "Tl4 Mo2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 5
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{
"id": "jvasp-88234",
"created_at": "2022-09-04T14:35:51.304200Z",
"updated_at": "2022-09-04T14:35:51.304215Z",
"structure_string": "Eu2 H6 O6\n1.0\n6.341205 0.000226 0.000000\n-3.170406 5.491584 0.000000\n0.000000 0.000000 3.627153\nEu H O\n2 6 6\ndirect\n0.333326 0.666653 0.250000 Eu\n0.666674 0.333347 0.749999 Eu\n0.862629 0.726905 0.250000 H\n0.864242 0.137365 0.250000 H\n0.273150 0.135753 0.250000 H\n0.137371 0.273095 0.749999 H\n0.135758 0.862635 0.749999 H\n0.726850 0.864247 0.749999 H\n0.917434 0.607845 0.250000 O\n0.690387 0.082559 0.250000 O\n0.392175 0.309617 0.250000 O\n0.082566 0.392155 0.749999 O\n0.309613 0.917441 0.749999 O\n0.607825 0.690383 0.749999 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Eu-H-O",
"density": 5.3370464907347674,
"density_atomic": 0.11083675444586333,
"volume": 126.31189058173031,
"volume_molar": 5.433342748177844,
"formula_full": "Eu2 H6 O6",
"formula_reduced": "Eu(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-44314",
"created_at": "2022-09-04T14:35:49.433334Z",
"updated_at": "2022-09-04T14:35:49.433365Z",
"structure_string": "Li2 Co2 Sn2 O8\n1.0\n2.980259 -2.825229 4.331894\n-2.738746 3.059924 4.331894\n-2.987367 -2.903028 4.219006\nLi Co Sn O\n2 2 2 8\ndirect\n-0.000001 0.499999 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n-0.000001 0.499999 0.500001 Sn\n0.500000 -0.000000 -0.000000 Sn\n0.801432 0.801290 0.948632 O\n0.235869 0.764145 0.491407 O\n0.198708 0.198566 0.551371 O\n0.764146 0.235869 0.991407 O\n0.235853 0.764129 0.008596 O\n0.801290 0.801432 0.448632 O\n0.764130 0.235853 0.508595 O\n0.198566 0.198708 0.051370 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 5.363937937256458,
"density_atomic": 0.09096270508489095,
"volume": 153.90923111768168,
"volume_molar": 6.620450386100365,
"formula_full": "Li2 Co2 Sn2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-43827",
"created_at": "2022-09-04T14:35:59.737254Z",
"updated_at": "2022-09-04T14:35:59.737287Z",
"structure_string": "Li4 Fe2 F8\n1.0\n3.158538 0.000000 0.000000\n0.000000 8.585094 0.000000\n0.000000 0.000000 8.611149\nLi Fe F\n4 2 8\ndirect\n0.000000 0.258324 0.487985 Li\n0.000000 0.234471 0.988070 Li\n0.000000 0.758324 0.512015 Li\n0.000000 0.734470 0.011930 Li\n0.500000 -0.003561 0.750026 Fe\n0.500000 0.496439 0.249974 Fe\n0.000000 0.111482 0.635335 F\n0.500000 0.164756 0.918102 F\n0.500000 0.328079 0.418018 F\n0.000000 0.381423 0.135284 F\n0.000000 0.611482 0.364666 F\n0.500000 0.664755 0.081898 F\n0.500000 0.828079 0.581982 F\n0.000000 0.881423 0.864716 F\n",
"nsites": 14,
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"elements": [
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"Fe",
"F"
],
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"density": 2.072563364780594,
"density_atomic": 0.059956430712517945,
"volume": 233.50289257757672,
"volume_molar": 10.04419490692376,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 127
},
{
"id": "jvasp-85501",
"created_at": "2022-09-04T14:35:55.249260Z",
"updated_at": "2022-09-04T14:35:55.249287Z",
"structure_string": "Mo2 H4 O8\n1.0\n7.940088 -0.036492 0.862087\n-3.010875 5.135868 -1.716958\n0.327279 0.093862 3.730382\nMo H O\n2 4 8\ndirect\n0.800882 0.918067 0.766214 Mo\n0.236160 0.126152 0.152516 Mo\n0.069673 0.657178 0.227772 H\n0.832061 0.447956 0.702855 H\n0.726432 0.422239 0.359005 H\n0.221424 0.529596 0.634686 H\n0.554152 0.741189 0.784286 O\n0.483428 0.258532 0.108302 O\n0.152308 0.080791 0.697134 O\n0.870922 0.905661 0.222030 O\n0.845036 0.233941 0.875819 O\n0.173760 0.774071 0.075968 O\n0.825286 0.548924 0.546396 O\n0.210381 0.422112 0.375488 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.5544618637919387,
"density_atomic": 0.09251933810896187,
"volume": 151.3197163549951,
"volume_molar": 6.509061654664676,
"formula_full": "Mo2 H4 O8",
"formula_reduced": "Mo(HO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.1604857,
"spacegroup": 1
},
{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
"nsites": 14,
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"elements": [
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"Si",
"S"
],
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"density": 3.1097765607968237,
"density_atomic": 0.03920827621791219,
"volume": 357.06747019916526,
"volume_molar": 15.35936118826056,
"formula_full": "K2 La2 Si2 S8",
"formula_reduced": "KLaSiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 11
},
{
"id": "jvasp-43979",
"created_at": "2022-09-04T14:36:03.723187Z",
"updated_at": "2022-09-04T14:36:03.723215Z",
"structure_string": "Li4 Mn2 F8\n1.0\n3.192518 -0.002047 -0.002628\n0.003446 5.179618 0.031453\n0.009092 1.195983 9.596041\nLi Mn F\n4 2 8\ndirect\n0.000787 0.265815 0.077999 Li\n0.000924 0.230697 0.423040 Li\n0.999849 0.730720 0.923053 Li\n0.999934 0.765827 0.578009 Li\n0.500045 0.248271 0.750524 Mn\n0.500730 0.748260 0.250528 Mn\n0.500795 0.106229 0.131204 F\n0.000074 0.119292 0.621503 F\n0.500934 0.390291 0.369851 F\n0.000703 0.619257 0.121511 F\n0.000035 0.377261 0.879552 F\n0.499924 0.606265 0.631223 F\n0.000725 0.877257 0.379546 F\n0.499841 0.890289 0.869848 F\n",
"nsites": 14,
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],
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"density": 3.0331490570621162,
"density_atomic": 0.08829440258639186,
"volume": 158.5604476603335,
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"formula_full": "Li4 Mn2 F8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 65
},
{
"id": "jvasp-45925",
"created_at": "2022-09-04T14:35:48.036764Z",
"updated_at": "2022-09-04T14:35:48.036781Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n0.079797 4.134218 4.134218\n4.134218 0.079797 4.134218\n4.134218 4.134218 0.079797\nLi Mn Ga O\n2 3 1 8\ndirect\n0.122894 0.122894 0.122894 Li\n0.877107 0.877107 0.877107 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Ga\n0.263011 0.263011 0.263011 O\n0.713545 0.257363 0.257363 O\n0.257363 0.713545 0.257363 O\n0.257363 0.257363 0.713545 O\n0.742638 0.286456 0.742638 O\n0.742638 0.742638 0.286456 O\n0.286456 0.742638 0.742638 O\n0.736990 0.736990 0.736990 O\n",
"nsites": 14,
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],
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"density": 4.554733851134892,
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"volume": 137.23100600927918,
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"formula_full": "Li2 Mn3 Ga1 O8",
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},
{
"id": "jvasp-86792",
"created_at": "2022-09-04T14:35:55.811451Z",
"updated_at": "2022-09-04T14:35:55.811470Z",
"structure_string": "Na4 Be2 H8\n1.0\n4.981859 0.000000 0.000000\n0.000000 4.962339 -0.853129\n0.000000 -0.168021 6.688549\nNa Be H\n4 2 8\ndirect\n0.250000 0.722742 0.028864 Na\n0.750000 0.277259 0.971136 Na\n0.750000 0.248085 0.463058 Na\n0.250000 0.751916 0.536942 Na\n0.250000 0.280108 0.217946 Be\n0.750000 0.719892 0.782055 Be\n0.750000 0.930887 0.660984 H\n0.750000 0.825748 0.998726 H\n0.520262 0.545960 0.735797 H\n0.250000 0.069114 0.339016 H\n0.979738 0.545960 0.735797 H\n0.020262 0.454040 0.264203 H\n0.479738 0.454040 0.264203 H\n0.250000 0.174252 0.001274 H\n",
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"spacegroup": 11
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{
"id": "jvasp-48259",
"created_at": "2022-09-04T14:35:52.277713Z",
"updated_at": "2022-09-04T14:35:52.277733Z",
"structure_string": "Li7 Fe1 O6\n1.0\n5.459807 -0.013702 -0.009837\n-2.717887 4.734519 0.006697\n-2.725967 -1.570567 4.590598\nLi Fe O\n7 1 6\ndirect\n0.267996 0.502614 0.322652 Li\n0.162012 0.279438 0.675592 Li\n0.398598 0.882386 0.675817 Li\n0.692889 0.346495 0.036949 Li\n0.559715 0.056935 0.322560 Li\n0.822431 0.765253 0.322712 Li\n0.795624 0.515904 0.675667 Li\n0.999308 0.999550 0.996516 Fe\n0.563549 0.636490 0.762875 O\n0.886526 0.115051 0.235821 O\n0.123185 0.771352 0.235955 O\n0.838413 0.201614 0.762790 O\n0.128671 0.926772 0.762908 O\n0.466887 0.351670 0.235901 O\n",
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"formula_full": "Li7 Fe1 O6",
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"spacegroup": 146
},
{
"id": "jvasp-57723",
"created_at": "2022-09-04T14:37:54.201554Z",
"updated_at": "2022-09-04T14:37:54.201582Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n3.067881 0.000000 0.000000\n-1.533941 4.897937 0.000000\n0.000000 0.000000 10.117342\nCa Ti O\n2 4 8\ndirect\n0.379699 0.759399 0.750000 Ca\n0.620301 0.240602 0.250000 Ca\n0.875616 0.751233 0.064999 Ti\n0.124384 0.248768 0.935001 Ti\n0.875616 0.751233 0.435001 Ti\n0.124384 0.248768 0.564999 Ti\n0.232513 0.465027 0.392850 O\n0.767487 0.534974 0.607149 O\n0.767487 0.534974 0.892850 O\n0.232513 0.465027 0.107150 O\n0.939089 0.878180 0.250000 O\n0.060911 0.121821 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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],
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"volume": 152.02609328521376,
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"formula_full": "Ca2 Ti4 O8",
"formula_reduced": "CaTi2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.2875030123809523,
"spacegroup": 63
}
]
}