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{
"id": "jvasp-102843",
"created_at": "2022-09-04T14:36:55.358231Z",
"updated_at": "2022-09-04T14:36:55.358250Z",
"structure_string": "Li3 Fe1 O4\n1.0\n3.608092 -0.046026 -3.443790\n-0.692032 3.541404 -3.443790\n0.038398 0.046026 4.987639\nLi Fe O\n3 1 4\ndirect\n0.750000 0.249999 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.499999 -0.000001 Li\n0.000000 0.000000 0.000000 Fe\n0.000001 0.500000 0.500000 O\n0.215719 0.215718 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.784281 0.784280 -0.000001 O\n",
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"elements": [
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"formula_full": "Li3 Fe1 O4",
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"formula_anonymous": "AB3C4",
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{
"id": "jvasp-102842",
"created_at": "2022-09-04T14:36:50.050111Z",
"updated_at": "2022-09-04T14:36:50.050134Z",
"structure_string": "Li3 Mn1 O4\n1.0\n2.380715 -0.004547 4.303599\n-0.072649 2.822097 9.543026\n-0.067653 -0.019680 9.537328\nLi Mn O\n3 1 4\ndirect\n0.998150 0.004494 -0.004529 Li\n0.998148 0.504464 0.995510 Li\n0.498151 0.004530 0.495439 Li\n0.498130 0.504445 0.495533 Mn\n0.271289 0.004527 0.222268 O\n0.178402 0.504511 0.268716 O\n0.724967 0.004499 0.768652 O\n0.817877 0.504519 0.722193 O\n",
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"formula_full": "Li3 Mn1 O4",
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"spacegroup": 65
},
{
"id": "jvasp-102840",
"created_at": "2022-09-04T14:36:49.808101Z",
"updated_at": "2022-09-04T14:36:49.808113Z",
"structure_string": "Mn2 F8\n1.0\n4.543171 0.000000 0.000000\n-0.000000 4.721275 2.481773\n-0.000000 0.159446 5.449045\nMn F\n2 8\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.749833 0.174517 0.150220 F\n0.750167 0.674516 0.150220 F\n0.298590 0.342194 0.314801 F\n0.201410 0.842193 0.314801 F\n0.798590 0.157807 0.685197 F\n0.701410 0.657806 0.685197 F\n0.249833 0.325484 0.849778 F\n0.250167 0.825483 0.849778 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "F-Mn",
"density": 3.778478460269223,
"density_atomic": 0.08689468054009782,
"volume": 115.08184319045249,
"volume_molar": 6.930390586131524,
"formula_full": "Mn2 F8",
"formula_reduced": "MnF4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.319027674275862,
"spacegroup": 64
},
{
"id": "jvasp-10284",
"created_at": "2022-09-04T14:38:08.112719Z",
"updated_at": "2022-09-04T14:38:08.112739Z",
"structure_string": "Na4 Co2 S4\n1.0\n5.034399 -0.000000 -2.284247\n-1.276131 5.431682 -2.812549\n0.166520 0.099314 7.056946\nNa Co S\n4 2 4\ndirect\n0.144476 0.482990 0.288952 Na\n0.855524 0.517008 0.711047 Na\n0.355524 0.194037 0.711047 Na\n0.644476 0.805962 0.288952 Na\n0.250000 0.000000 -0.000000 Co\n0.750000 0.000000 -0.000000 Co\n0.611255 0.321441 0.222509 S\n0.388745 0.678557 0.777491 S\n0.888745 0.098932 0.777491 S\n0.111255 0.901067 0.222509 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Co",
"S"
],
"chemical_system": "Co-Na-S",
"density": 2.8535943700627078,
"density_atomic": 0.05082959383255681,
"volume": 196.7357841367387,
"volume_molar": 11.847705846004155,
"formula_full": "Na4 Co2 S4",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.0401077800000005,
"spacegroup": 72
},
{
"id": "jvasp-102839",
"created_at": "2022-09-04T14:36:54.650868Z",
"updated_at": "2022-09-04T14:36:54.650882Z",
"structure_string": "Na1 V3 O6\n1.0\n4.841703 0.035296 1.125807\n-2.124027 4.351074 1.125807\n-0.003222 -0.005200 5.148775\nNa V O\n1 3 6\ndirect\n0.375297 0.624702 0.000001 Na\n0.986285 0.013715 0.000000 V\n0.183704 0.816295 0.500000 V\n0.803193 0.196807 0.500000 V\n0.165971 0.167665 0.259361 O\n0.053298 0.399036 0.728559 O\n0.832334 0.834029 0.740640 O\n0.600963 0.946702 0.271442 O\n0.386049 0.053759 0.722970 O\n0.946241 0.613951 0.277030 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.14428099262269,
"density_atomic": 0.0918192194636839,
"volume": 108.90966029127675,
"volume_molar": 6.558693043978511,
"formula_full": "Na1 V3 O6",
"formula_reduced": "NaV3O6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.97624126,
"spacegroup": 5
},
{
"id": "jvasp-102838",
"created_at": "2022-09-04T14:36:54.113230Z",
"updated_at": "2022-09-04T14:36:54.113250Z",
"structure_string": "Li2 Mn2 F6\n1.0\n4.636874 -0.008347 3.041309\n1.638064 4.337905 3.041309\n-0.012098 -0.008347 5.545270\nLi Mn F\n2 2 6\ndirect\n0.145285 0.145285 0.145286 Li\n0.854713 0.854713 0.854717 Li\n0.641981 0.641980 0.641983 Mn\n0.358018 0.358018 0.358019 Mn\n0.951955 0.236904 0.558378 F\n0.441623 0.048044 0.763096 F\n0.763094 0.441622 0.048046 F\n0.236905 0.558376 0.951957 F\n0.558376 0.951954 0.236907 F\n0.048044 0.763094 0.441624 F\n",
"nsites": 10,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.529606458561079,
"density_atomic": 0.08940450141928995,
"volume": 111.85119139697362,
"volume_molar": 6.735836187662762,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-102837",
"created_at": "2022-09-04T14:36:47.265792Z",
"updated_at": "2022-09-04T14:36:47.265815Z",
"structure_string": "Mn1 H2 O2\n1.0\n3.570629 -0.000000 0.000000\n-1.785314 3.092256 0.000000\n-0.000000 -0.000000 4.302061\nMn H O\n1 2 2\ndirect\n0.333334 0.666667 0.967822 Mn\n0.000000 0.000000 0.021256 H\n0.666667 0.333334 0.435149 H\n0.000000 0.000000 0.790264 O\n0.666667 0.333334 0.207983 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.1096507935311624,
"density_atomic": 0.10526240089644202,
"volume": 47.50034159793713,
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"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.841630848275861,
"spacegroup": 156
},
{
"id": "jvasp-102835",
"created_at": "2022-09-04T14:36:51.738096Z",
"updated_at": "2022-09-04T14:36:51.738121Z",
"structure_string": "Na1 Mo1 F6\n1.0\n5.096321 -0.000000 2.942362\n1.698774 4.804858 2.942362\n-0.000000 -0.000000 5.884725\nNa Mo F\n1 1 6\ndirect\n0.499999 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Mo\n0.228342 0.771658 0.228342 F\n0.228342 0.771658 0.771656 F\n0.771657 0.228343 0.228342 F\n0.771656 0.771658 0.228342 F\n0.228342 0.228343 0.771657 F\n0.771657 0.228343 0.771656 F\n",
"nsites": 8,
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],
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"density": 2.6840631248805087,
"density_atomic": 0.05551706293155323,
"volume": 144.0998420587049,
"volume_molar": 10.847369154641113,
"formula_full": "Na1 Mo1 F6",
"formula_reduced": "NaMoF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.2973820743749999,
"spacegroup": 225
},
{
"id": "jvasp-102833",
"created_at": "2022-09-04T14:36:52.344253Z",
"updated_at": "2022-09-04T14:36:52.344281Z",
"structure_string": "V2 Hg2 O6\n1.0\n3.517708 0.074840 -0.755159\n-0.188571 4.793857 -0.237963\n-0.068535 0.008508 8.745578\nV Hg O\n2 2 6\ndirect\n0.672039 0.376755 0.864217 V\n0.327960 0.623246 0.135783 V\n0.137888 0.182777 0.421045 Hg\n0.862112 0.817224 0.578956 Hg\n0.587087 0.481232 0.671824 O\n0.412913 0.518769 0.328177 O\n0.656771 0.036169 0.846395 O\n0.343229 0.963832 0.153605 O\n0.200943 0.478292 0.909964 O\n0.799056 0.521709 0.090037 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Hg",
"O"
],
"chemical_system": "Hg-O-V",
"density": 6.750326245540188,
"density_atomic": 0.06785873794921438,
"volume": 147.36495700058586,
"volume_molar": 8.874525141488755,
"formula_full": "V2 Hg2 O6",
"formula_reduced": "VHgO3",
"formula_anonymous": "ABC3",
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"spacegroup": 2
},
{
"id": "jvasp-102832",
"created_at": "2022-09-04T14:36:51.797944Z",
"updated_at": "2022-09-04T14:36:51.797966Z",
"structure_string": "Ni1 P2 O7\n1.0\n4.952950 -0.006706 -0.717181\n1.062716 4.837601 0.717180\n-0.019975 0.024874 4.368609\nNi P O\n1 2 7\ndirect\n0.110505 0.110505 0.000000 Ni\n0.259622 0.671398 0.592378 P\n0.671400 0.259619 0.407623 P\n0.809913 0.058148 0.723082 O\n0.131233 0.443084 0.731292 O\n0.864289 0.345254 0.184269 O\n0.345257 0.864287 0.815732 O\n0.550991 0.550988 0.500000 O\n0.058150 0.809912 0.276918 O\n0.443085 0.131231 0.268709 O\n",
"nsites": 10,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.695675584076107,
"density_atomic": 0.09566795042339354,
"volume": 104.52821405437693,
"volume_molar": 6.294836184268682,
"formula_full": "Ni1 P2 O7",
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"formula_anonymous": "AB2C7",
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"spacegroup": 5
},
{
"id": "jvasp-102830",
"created_at": "2022-09-04T14:36:51.345057Z",
"updated_at": "2022-09-04T14:36:51.345084Z",
"structure_string": "Co1 H2 O2\n1.0\n3.144875 0.017144 0.003017\n-1.586523 2.714647 -0.019983\n-0.004177 0.031060 4.571920\nCo H O\n1 2 2\ndirect\n0.000007 0.937217 -0.000012 Co\n0.666726 0.270574 0.555578 H\n0.333270 0.603852 0.444429 H\n0.666647 0.270522 0.769172 O\n0.333348 0.603891 0.230836 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 39.1577040959216,
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"formula_full": "Co1 H2 O2",
"formula_reduced": "Co(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-102829",
"created_at": "2022-09-04T14:36:49.690361Z",
"updated_at": "2022-09-04T14:36:49.690371Z",
"structure_string": "Sm2 Fe2 As2 O2\n1.0\n3.951865 -0.000000 0.000000\n0.000000 3.951865 0.000000\n-0.000000 -0.000000 8.273094\nSm Fe As O\n2 2 2 2\ndirect\n0.500001 0.000000 0.858064 Sm\n-0.000000 0.500001 0.141935 Sm\n0.000000 0.000000 0.500000 Fe\n0.500001 0.500001 0.500000 Fe\n0.500001 0.000000 0.350871 As\n-0.000000 0.500001 0.649129 As\n0.000000 0.000000 0.000000 O\n0.500001 0.500001 -0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.63743611043441,
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"volume": 129.2028695411314,
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"formula_full": "Sm2 Fe2 As2 O2",
"formula_reduced": "SmFeAsO",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.94275240625,
"spacegroup": 129
}
]
}