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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=925",
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"results": [
{
"id": "jvasp-3003",
"created_at": "2022-09-04T14:36:41.332426Z",
"updated_at": "2022-09-04T14:36:41.332452Z",
"structure_string": "Ca1 Zn2 P2\n1.0\n2.023751 -3.505240 0.000000\n2.023751 3.505240 0.000000\n0.000000 0.000000 6.821943\nCa Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.635146 Zn\n0.666667 0.333333 0.364853 Zn\n0.666667 0.333333 0.740273 P\n0.333333 0.666667 0.259727 P\n",
"nsites": 5,
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"elements": [
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"Zn",
"P"
],
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"density": 3.994848773741128,
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"volume": 96.78608375573766,
"volume_molar": 11.657188399724033,
"formula_full": "Ca1 Zn2 P2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
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{
"id": "jvasp-114527",
"created_at": "2022-09-04T14:38:42.026385Z",
"updated_at": "2022-09-04T14:38:42.026407Z",
"structure_string": "Ba1 Ag1\n1.0\n5.525252 -0.000000 0.000000\n-2.762626 4.785009 0.000000\n-0.000000 -0.000000 3.846963\nBa Ag\n1 1\ndirect\n0.333333 0.666666 0.000000 Ba\n0.666667 0.333333 0.000000 Ag\n",
"nsites": 2,
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"elements": [
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"Ag"
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"density": 4.0032084325385515,
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"volume": 101.70747174525974,
"volume_molar": 30.62483555968385,
"formula_full": "Ba1 Ag1",
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"formula_anonymous": "AB",
"energy_above_hull": 0.349135,
"spacegroup": 187
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{
"id": "jvasp-110025",
"created_at": "2022-09-04T14:38:13.049995Z",
"updated_at": "2022-09-04T14:38:13.050006Z",
"structure_string": "Pm1 Nd1 Mg2\n1.0\n4.711745 -0.000000 2.720328\n1.570582 4.442276 2.720328\n-0.000000 -0.000000 5.440655\nPm Nd Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500001 Nd\n0.750000 0.750001 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
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"elements": [
"Pm",
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd-Pm",
"density": 4.926484127189595,
"density_atomic": 0.03512541689981898,
"volume": 113.877651940997,
"volume_molar": 17.14468123517428,
"formula_full": "Pm1 Nd1 Mg2",
"formula_reduced": "PmNdMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.34919769375,
"spacegroup": 225
},
{
"id": "jvasp-33226",
"created_at": "2022-09-04T14:38:32.421025Z",
"updated_at": "2022-09-04T14:38:32.421035Z",
"structure_string": "Sn7 S2 Br10\n1.0\n12.330613 0.031336 -0.105244\n-6.109579 10.707481 0.054806\n0.037629 -0.000960 4.264932\nSn S Br\n7 2 10\ndirect\n0.175966 0.791624 0.268096 Sn\n0.214276 0.429123 0.269301 Sn\n0.047537 0.048796 0.272235 Sn\n0.593974 0.829718 0.278977 Sn\n0.433295 0.126096 0.752578 Sn\n0.695918 0.532693 0.680895 Sn\n0.852414 0.262539 0.745846 Sn\n0.269669 0.031862 0.262513 S\n-0.012342 0.244914 0.261088 S\n0.764442 0.738894 0.255576 Br\n0.503566 0.375131 0.266812 Br\n0.789339 -0.011478 0.766519 Br\n0.482474 0.631189 0.763503 Br\n0.022024 0.810936 0.766113 Br\n0.387188 0.867744 0.765593 Br\n0.129914 0.529863 0.769250 Br\n0.630104 0.125187 0.269879 Br\n0.208626 0.224858 0.768904 Br\n0.855117 0.486410 0.278230 Br\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sn",
"S",
"Br"
],
"chemical_system": "Br-S-Sn",
"density": 4.9882967409241905,
"density_atomic": 0.033690502414242256,
"volume": 563.9571582039684,
"volume_molar": 17.874891522704665,
"formula_full": "Sn7 S2 Br10",
"formula_reduced": "Sn7(SBr5)2",
"formula_anonymous": "A2B7C10",
"energy_above_hull": 0.3492522605263161,
"spacegroup": 1
},
{
"id": "jvasp-56804",
"created_at": "2022-09-04T14:37:44.000716Z",
"updated_at": "2022-09-04T14:37:44.000736Z",
"structure_string": "Th2 Cl8\n1.0\n5.845514 0.000187 -2.596600\n-1.153412 5.730608 -2.596852\n0.020347 0.024503 7.923518\nTh Cl\n2 8\ndirect\n0.124996 0.375003 0.250000 Th\n0.875004 0.624998 0.750001 Th\n0.460184 0.324800 0.596831 Cl\n0.727961 0.039816 0.903166 Cl\n0.824800 0.636651 0.096835 Cl\n0.272039 0.960184 0.096834 Cl\n0.175200 0.363349 0.903165 Cl\n0.539816 0.675200 0.403169 Cl\n0.863358 0.227967 0.403170 Cl\n0.136643 0.772033 0.596831 Cl\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Th",
"Cl"
],
"chemical_system": "Cl-Th",
"density": 4.664552386092352,
"density_atomic": 0.03756932800966987,
"volume": 266.1745772356143,
"volume_molar": 16.029407708463612,
"formula_full": "Th2 Cl8",
"formula_reduced": "ThCl4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.3494963740000001,
"spacegroup": 88
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{
"id": "jvasp-92415",
"created_at": "2022-09-04T14:35:53.496501Z",
"updated_at": "2022-09-04T14:35:53.496519Z",
"structure_string": "La1 Al2 Zn2\n1.0\n4.017370 0.000000 -1.458557\n-0.529548 3.982315 -1.458557\n0.006049 0.006907 6.278553\nLa Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250001 0.500000 Al\n0.250000 0.750001 0.500000 Al\n0.613267 0.613268 0.226533 Zn\n0.386733 0.386734 0.773467 Zn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Al",
"Zn"
],
"chemical_system": "Al-La-Zn",
"density": 5.346713577010922,
"density_atomic": 0.04973741116802589,
"volume": 100.52795034121704,
"volume_molar": 12.10786934538198,
"formula_full": "La1 Al2 Zn2",
"formula_reduced": "La(AlZn)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.3497242799999999,
"spacegroup": 139
},
{
"id": "jvasp-9528",
"created_at": "2022-09-04T14:37:19.917149Z",
"updated_at": "2022-09-04T14:37:19.917172Z",
"structure_string": "Mg2 V2 S2 F10\n1.0\n5.483254 0.071706 -0.020366\n-1.001423 6.048677 0.140537\n-1.598826 -2.124742 6.795691\nMg V S F\n2 2 2 10\ndirect\n0.390946 0.589800 0.681264 Mg\n0.632302 0.464970 0.236575 Mg\n0.513202 0.954169 0.446009 V\n0.960614 0.370855 0.933435 V\n0.922459 0.069744 0.716088 S\n0.102274 0.006675 0.336458 S\n0.271905 0.346194 0.091048 F\n0.574571 0.640702 0.480817 F\n0.972170 0.634048 0.216633 F\n0.181591 0.317476 0.462960 F\n0.629016 0.235337 0.402690 F\n0.747757 0.229586 0.064278 F\n0.392562 0.907615 0.669802 F\n0.148869 0.589072 0.838170 F\n0.528241 0.789244 0.204300 F\n0.661742 0.487519 0.833226 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"V",
"S",
"F"
],
"chemical_system": "F-Mg-S-V",
"density": 2.9564044518881554,
"density_atomic": 0.07040464391696982,
"volume": 227.25773627758488,
"volume_molar": 8.553612979141091,
"formula_full": "Mg2 V2 S2 F10",
"formula_reduced": "MgVSF5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 0.3497630828125,
"spacegroup": 1
},
{
"id": "jvasp-67104",
"created_at": "2022-09-04T14:35:55.323203Z",
"updated_at": "2022-09-04T14:35:55.323222Z",
"structure_string": "Be1 Cd1 Br1\n1.0\n-1.628432 1.628432 5.808895\n1.628432 -1.628432 5.808895\n1.628432 1.628432 -5.808895\nBe Cd Br\n1 1 1\ndirect\n0.008284 0.008284 0.000000 Be\n0.627505 0.627505 0.000000 Cd\n0.364209 0.364209 0.000000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Be",
"Cd",
"Br"
],
"chemical_system": "Be-Br-Cd",
"density": 5.425736998899125,
"density_atomic": 0.048688733862179805,
"volume": 61.61589677998025,
"volume_molar": 12.36865344875573,
"formula_full": "Be1 Cd1 Br1",
"formula_reduced": "BeCdBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.3499700341666665,
"spacegroup": 107
},
{
"id": "jvasp-42937",
"created_at": "2022-09-04T14:38:11.219567Z",
"updated_at": "2022-09-04T14:38:11.219591Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 5.880368 -0.016290\n4.660463 0.000000 0.000000\n0.000000 0.003886 -10.382970\nLi Mn F\n4 4 16\ndirect\n0.124160 0.464630 0.859731 Li\n0.124160 0.035369 0.359731 Li\n0.875841 -0.035369 0.640269 Li\n0.875841 0.535369 0.140269 Li\n0.366200 -0.014914 0.633114 Mn\n0.366200 0.514914 0.133114 Mn\n0.633801 0.485086 0.866886 Mn\n0.633801 0.014914 0.366886 Mn\n0.861063 0.208400 0.451223 F\n0.861063 0.291599 0.951223 F\n0.602327 0.720764 0.049707 F\n0.602327 0.779235 0.549707 F\n0.606508 0.304632 0.209033 F\n0.606509 0.195368 0.709033 F\n0.393492 0.804631 0.290967 F\n0.138938 0.708400 0.048777 F\n0.397674 0.220765 0.450293 F\n0.397674 0.279235 0.950293 F\n0.861821 0.696491 0.787055 F\n0.138938 0.791599 0.548777 F\n0.138180 0.303509 0.212944 F\n0.138180 0.196491 0.712944 F\n0.393493 0.695368 0.790967 F\n0.861821 0.803509 0.287056 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.2183444059329496,
"density_atomic": 0.08434445237793003,
"volume": 284.5474636845227,
"volume_molar": 7.139936996704933,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3500030618965517,
"spacegroup": 14
},
{
"id": "jvasp-90754",
"created_at": "2022-09-04T14:35:45.538577Z",
"updated_at": "2022-09-04T14:35:45.538602Z",
"structure_string": "Dy2 Ga4 Pd2\n1.0\n4.442440 0.000000 -0.000000\n-2.221221 5.059943 -0.000000\n-0.000000 0.000000 6.572917\nDy Ga Pd\n2 4 2\ndirect\n0.408902 0.817804 0.250000 Dy\n0.591098 0.182195 0.750000 Dy\n0.125866 0.251732 0.447315 Ga\n0.874134 0.748268 0.552686 Ga\n0.125866 0.251732 0.052686 Ga\n0.874134 0.748268 0.947315 Ga\n0.698595 0.397191 0.250000 Pd\n0.301405 0.602809 0.750000 Pd\n",
"nsites": 8,
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"elements": [
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"Ga",
"Pd"
],
"chemical_system": "Dy-Ga-Pd",
"density": 9.179168149390224,
"density_atomic": 0.05414578361023162,
"volume": 147.74926996325317,
"volume_molar": 11.122086261324384,
"formula_full": "Dy2 Ga4 Pd2",
"formula_reduced": "DyGa2Pd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3500342125,
"spacegroup": 63
},
{
"id": "jvasp-10546",
"created_at": "2022-09-04T14:37:09.549093Z",
"updated_at": "2022-09-04T14:37:09.549108Z",
"structure_string": "K4 Sn2 Se6\n1.0\n6.826645 -0.038524 -0.048026\n2.870415 6.982811 0.066107\n2.176570 1.349310 8.291698\nK Sn Se\n4 2 6\ndirect\n0.383547 0.789988 0.898325 K\n0.616453 0.210012 0.101675 K\n0.133286 0.476068 0.686360 K\n0.866714 0.523932 0.313640 K\n0.843157 0.065291 0.690174 Sn\n0.156843 0.934709 0.309826 Sn\n0.643495 0.414560 0.710181 Se\n0.767433 0.946395 0.453726 Se\n0.858842 0.803134 0.934498 Se\n0.356504 0.585441 0.289819 Se\n0.141158 0.196867 0.065502 Se\n0.232567 0.053605 0.546274 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.6370159885025037,
"density_atomic": 0.030295019122354216,
"volume": 396.10471779320943,
"volume_molar": 19.87831971875653,
"formula_full": "K4 Sn2 Se6",
"formula_reduced": "K2SnSe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 2
},
{
"id": "jvasp-48628",
"created_at": "2022-09-04T14:37:07.142254Z",
"updated_at": "2022-09-04T14:37:07.142289Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 4.518089 -0.011651\n9.720108 0.000000 0.000000\n0.000000 -4.250058 -6.299698\nLi Mn F\n4 4 16\ndirect\n0.692720 0.721119 0.725750 Li\n0.307280 0.221119 0.774251 Li\n0.692720 0.778881 0.225750 Li\n0.307280 0.278881 0.274250 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.484040 0.088814 0.274044 F\n0.515960 0.588814 0.225956 F\n0.014879 0.421403 0.275782 F\n0.985121 0.921403 0.224218 F\n0.774422 0.345186 0.505775 F\n0.707722 0.844905 0.475912 F\n0.292278 0.155095 0.524088 F\n0.484040 0.411186 0.774044 F\n0.014879 0.078597 0.775783 F\n0.985121 0.578597 0.724218 F\n0.707722 0.655095 0.975912 F\n0.515960 0.911186 0.725957 F\n0.292278 0.344905 0.024088 F\n0.774422 0.154814 0.005775 F\n0.225578 0.654814 0.494225 F\n0.225578 0.845187 -0.005775 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3043552529928215,
"density_atomic": 0.08659857340377586,
"volume": 277.1408241114692,
"volume_molar": 6.954087721423623,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3501530618965517,
"spacegroup": 14
}
]
}