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{
"id": "jvasp-37363",
"created_at": "2022-09-04T14:37:58.401204Z",
"updated_at": "2022-09-04T14:37:58.401223Z",
"structure_string": "Tm1 Mn1 Rh2\n1.0\n0.000010 3.206089 3.206122\n3.206144 0.000000 3.206133\n3.206169 3.206125 -0.000027\nTm Mn Rh\n1 1 2\ndirect\n0.749998 0.749998 0.750001 Tm\n0.250001 0.249999 0.250000 Mn\n0.000003 0.999997 -0.000001 Rh\n0.499997 0.499999 0.500001 Rh\n",
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{
"id": "jvasp-101757",
"created_at": "2022-09-04T14:36:39.099712Z",
"updated_at": "2022-09-04T14:36:39.099721Z",
"structure_string": "Ba2 Fe1 N2\n1.0\n3.933283 0.000000 -1.207391\n-0.371292 3.914924 -1.209546\n-0.000718 0.003199 7.008027\nBa Fe N\n2 1 2\ndirect\n0.861362 0.861361 0.222723 Ba\n0.138638 0.138638 0.777277 Ba\n0.500000 0.500000 0.500000 Fe\n0.366805 0.366805 0.233610 N\n0.633194 0.633194 0.766390 N\n",
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"N"
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"formula_full": "Ba2 Fe1 N2",
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{
"id": "jvasp-36362",
"created_at": "2022-09-04T14:37:17.156106Z",
"updated_at": "2022-09-04T14:37:17.156119Z",
"structure_string": "Cr1 Co1 Te1\n1.0\n2.940997 2.940997 0.000000\n2.940997 -0.000000 -2.940997\n-0.000000 2.940997 -2.940997\nCr Co Te\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Cr\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Te\n",
"nsites": 3,
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"elements": [
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"Co",
"Te"
],
"chemical_system": "Co-Cr-Te",
"density": 7.785331003170816,
"density_atomic": 0.058966793802608886,
"volume": 50.87609155150081,
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"formula_full": "Cr1 Co1 Te1",
"formula_reduced": "CrCoTe",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-106716",
"created_at": "2022-09-04T14:36:57.827064Z",
"updated_at": "2022-09-04T14:36:57.827088Z",
"structure_string": "Th2 Mn2 Al2\n1.0\n4.764465 -0.090588 -2.449334\n-1.805555 4.338058 -2.574643\n0.168318 0.090588 5.354534\nTh Mn Al\n2 2 2\ndirect\n0.145257 0.895258 0.250000 Th\n0.854741 0.104742 0.750000 Th\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Al\n0.499999 0.500000 0.000000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Th",
"density": 9.216303521751549,
"density_atomic": 0.053034425100442234,
"volume": 113.13406317946432,
"volume_molar": 11.35515422029112,
"formula_full": "Th2 Mn2 Al2",
"formula_reduced": "ThMnAl",
"formula_anonymous": "ABC",
"energy_above_hull": 2.7046018804597702,
"spacegroup": 74
},
{
"id": "jvasp-107078",
"created_at": "2022-09-04T14:36:56.794407Z",
"updated_at": "2022-09-04T14:36:56.794425Z",
"structure_string": "Ca1 Cd1 C2 O6\n1.0\n4.566490 -0.026973 4.216934\n1.829049 4.184273 4.216934\n-0.041495 -0.026973 6.215597\nCa Cd C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.500000 0.500000 Cd\n0.247755 0.247756 0.247756 C\n0.752243 0.752245 0.752244 C\n0.990640 0.247181 0.507573 O\n0.507574 0.990640 0.247179 O\n0.247179 0.507574 0.990641 O\n0.009359 0.752820 0.492426 O\n0.492425 0.009360 0.752820 O\n0.752820 0.492427 0.009359 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cd",
"C",
"O"
],
"chemical_system": "C-Ca-Cd-O",
"density": 3.767164078736551,
"density_atomic": 0.0832507385357252,
"volume": 120.11905450795156,
"volume_molar": 7.233738542049968,
"formula_full": "Ca1 Cd1 C2 O6",
"formula_reduced": "CaCd(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.705047117,
"spacegroup": 148
},
{
"id": "jvasp-117019",
"created_at": "2022-09-04T14:38:49.121904Z",
"updated_at": "2022-09-04T14:38:49.121931Z",
"structure_string": "Li2 Ru2 Rh2 O8\n1.0\n5.285719 0.017280 -2.865834\n-1.737527 4.838292 -3.118343\n0.021437 -0.017280 6.012601\nLi Ru Rh O\n2 2 2 8\ndirect\n0.877686 0.627686 0.250001 Li\n0.122314 0.372314 0.750000 Li\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.723305 0.243258 0.480047 O\n0.263212 0.243258 0.019954 O\n0.262214 0.242480 0.480267 O\n0.262214 0.781947 0.019733 O\n0.276695 0.756741 0.519954 O\n0.736788 0.756741 0.980047 O\n0.737786 0.757519 0.519733 O\n0.737786 0.218053 0.980268 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ru",
"Rh",
"O"
],
"chemical_system": "Li-O-Rh-Ru",
"density": 5.933610249120411,
"density_atomic": 0.09098523976497114,
"volume": 153.87111179971777,
"volume_molar": 6.618810672539981,
"formula_full": "Li2 Ru2 Rh2 O8",
"formula_reduced": "LiRuRhO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-53577",
"created_at": "2022-09-04T14:36:34.999822Z",
"updated_at": "2022-09-04T14:36:34.999852Z",
"structure_string": "Co4 Rh2 S8\n1.0\n5.829340 -0.013162 3.344737\n1.930894 5.461394 3.344407\n-0.018043 -0.013162 6.720725\nCo Rh S\n4 2 8\ndirect\n0.000939 0.999059 0.000941 Co\n0.249060 0.250940 0.249060 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.125001 Rh\n0.385096 0.368297 0.385096 S\n0.390485 0.375249 0.859015 S\n0.385096 0.861510 0.385097 S\n0.859015 0.375249 0.390485 S\n0.390984 0.874751 0.859515 S\n0.864904 0.388489 0.864904 S\n0.859515 0.874751 0.390985 S\n0.864904 0.881703 0.864904 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Rh",
"S"
],
"chemical_system": "Co-Rh-S",
"density": 5.400596481607924,
"density_atomic": 0.06522672340344055,
"volume": 214.6359539388044,
"volume_molar": 9.232628048402548,
"formula_full": "Co4 Rh2 S8",
"formula_reduced": "Co2RhS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7050649714285715,
"spacegroup": 74
},
{
"id": "jvasp-46323",
"created_at": "2022-09-04T14:38:07.037765Z",
"updated_at": "2022-09-04T14:38:07.037793Z",
"structure_string": "Sc2 Cr2 O8\n1.0\n2.841546 4.189039 -0.000000\n-2.841546 4.189039 -0.000000\n0.000000 0.000000 6.568383\nSc Cr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.362999 0.362999 0.250000 Cr\n0.637002 0.637002 0.750000 Cr\n0.263098 0.782303 0.750000 O\n0.217696 0.736902 0.250000 O\n0.247378 0.247378 0.043083 O\n0.247378 0.247378 0.456917 O\n0.752623 0.752623 0.543082 O\n0.752623 0.752623 0.956917 O\n0.736902 0.217696 0.250000 O\n0.782303 0.263098 0.750000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sc",
"density": 3.41831018106706,
"density_atomic": 0.07674033440543186,
"volume": 156.37148434357894,
"volume_molar": 7.84742574639307,
"formula_full": "Sc2 Cr2 O8",
"formula_reduced": "ScCrO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.7050811083333333,
"spacegroup": 63
},
{
"id": "jvasp-103624",
"created_at": "2022-09-04T14:36:44.821835Z",
"updated_at": "2022-09-04T14:36:44.821855Z",
"structure_string": "Pm2 Co1 Ru1\n1.0\n4.229260 -0.000000 2.441765\n1.409753 3.987385 2.441765\n-0.000000 -0.000000 4.883529\nPm Co Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.749999 0.749999 Pm\n0.500000 0.499999 0.500000 Co\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"Co",
"Ru"
],
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"density": 9.073573635352007,
"density_atomic": 0.04857062194609344,
"volume": 82.35430883383452,
"volume_molar": 12.398730999746574,
"formula_full": "Pm2 Co1 Ru1",
"formula_reduced": "Pm2CoRu",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.7051159375,
"spacegroup": 225
},
{
"id": "jvasp-46738",
"created_at": "2022-09-04T14:38:03.734653Z",
"updated_at": "2022-09-04T14:38:03.734674Z",
"structure_string": "Li4 Mn1 Ni3 P4 O16\n1.0\n0.000000 4.704364 -0.008846\n5.938295 0.000000 0.000000\n0.000000 0.003793 -10.131218\nLi Mn Ni P O\n4 1 3 4 16\ndirect\n0.997052 0.250419 0.995636 Li\n0.997052 0.749581 0.995636 Li\n0.502307 0.747019 0.505626 Li\n0.502307 0.252982 0.505626 Li\n0.022174 0.000000 0.277657 Mn\n0.982171 0.500000 0.726492 Ni\n0.519325 0.500000 0.222252 Ni\n0.478640 0.000000 0.775522 Ni\n0.084949 0.500000 0.408286 P\n0.417922 0.500000 0.906125 P\n0.579438 0.000000 0.087972 P\n0.917735 0.000000 0.597880 P\n0.227352 0.705577 0.336562 O\n0.243826 0.000000 0.598949 O\n0.254008 0.000000 0.091875 O\n0.277016 0.292705 0.834752 O\n0.277016 0.707296 0.834752 O\n0.294429 0.500000 0.048659 O\n0.705929 0.000000 0.946270 O\n0.777703 0.208596 0.667711 O\n0.716799 0.207503 0.160013 O\n0.743919 0.500000 0.902605 O\n0.759260 0.500000 0.402508 O\n0.777703 0.791405 0.667711 O\n0.227352 0.294424 0.336562 O\n0.795170 0.000000 0.455316 O\n0.716799 0.792498 0.160013 O\n0.204628 0.500000 0.551042 O\n",
"nsites": 28,
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],
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"density": 3.7471407323212547,
"density_atomic": 0.09893136249029862,
"volume": 283.02450603311695,
"volume_molar": 6.087190763788926,
"formula_full": "Li4 Mn1 Ni3 P4 O16",
"formula_reduced": "Li4MnNi3(PO4)4",
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},
{
"id": "jvasp-35531",
"created_at": "2022-09-04T14:37:54.715942Z",
"updated_at": "2022-09-04T14:37:54.715963Z",
"structure_string": "Cr2 Fe1 Te4\n1.0\n0.000000 4.028170 0.000000\n-0.098139 0.000000 6.902067\n5.883595 -2.014085 -3.369096\nCr Fe Te\n2 1 4\ndirect\n0.251459 0.265134 0.502918 Cr\n0.748539 0.734865 0.497081 Cr\n0.000000 0.000000 0.000000 Fe\n0.119947 0.456630 0.239893 Te\n0.880051 0.543370 0.760106 Te\n0.374178 0.040737 0.748357 Te\n0.625821 0.959262 0.251642 Te\n",
"nsites": 7,
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"volume": 162.2479491907029,
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"formula_full": "Cr2 Fe1 Te4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-49834",
"created_at": "2022-09-04T14:37:09.102310Z",
"updated_at": "2022-09-04T14:37:09.102320Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n5.084914 0.002763 -0.000317\n0.010058 5.366163 0.040747\n0.000394 0.452721 7.391231\nLi Nb Te O\n1 1 3 12\ndirect\n0.001533 0.424765 0.213165 Li\n0.995294 0.004714 0.994251 Nb\n0.494432 0.510006 0.999316 Te\n0.001509 0.002766 0.504529 Te\n0.504051 0.508120 0.506464 Te\n0.305228 0.211612 0.066191 O\n0.188590 0.323227 0.435910 O\n0.810534 0.333811 0.955203 O\n0.361952 0.508206 0.750533 O\n0.637419 0.513813 0.256156 O\n0.818912 0.690011 0.574040 O\n0.128214 0.008680 0.746673 O\n0.674505 0.820963 0.947097 O\n0.885989 0.023730 0.260926 O\n0.688864 0.195788 0.576708 O\n0.186775 0.687662 0.072083 O\n0.316192 0.817711 0.433551 O\n",
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"density_atomic": 0.0843309813583523,
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"volume_molar": 7.141077529276915,
"formula_full": "Li1 Nb1 Te3 O12",
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}
]
}