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{
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{
"id": "jvasp-42974",
"created_at": "2022-09-04T14:37:28.451456Z",
"updated_at": "2022-09-04T14:37:28.451480Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 4.797788 -0.000503\n10.049004 0.000000 0.000000\n0.000000 -0.012266 -5.725301\nLi V Si O\n2 4 4 16\ndirect\n0.749928 0.701959 0.250353 Li\n0.250071 0.201959 0.749647 Li\n0.252289 0.467362 0.008962 V\n0.247734 0.936189 0.491083 V\n0.752265 0.436190 0.508917 V\n0.747711 0.967362 0.991037 V\n0.189705 0.794246 0.991978 Si\n0.310256 0.609286 0.508087 Si\n0.810295 0.294246 0.008021 Si\n0.689743 0.109286 0.491913 Si\n0.974794 0.594231 0.495040 O\n0.975800 0.372599 0.787670 O\n0.034441 0.881795 0.780327 O\n0.465575 0.521748 0.719717 O\n0.524293 0.030898 0.712263 O\n0.585277 0.263348 0.500801 O\n0.025205 0.094232 0.504959 O\n0.024199 0.872598 0.212329 O\n0.475707 0.530898 0.287737 O\n0.534424 0.021748 0.280283 O\n0.965558 0.381795 0.219673 O\n0.914649 0.140171 0.999219 O\n0.085351 0.640170 0.000781 O\n0.474837 0.309337 0.994978 O\n0.414722 0.763348 0.499198 O\n0.525163 0.809337 0.005022 O\n",
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"O"
],
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"density_atomic": 0.09419131354519601,
"volume": 276.0339464586017,
"volume_molar": 6.393520308123088,
"formula_full": "Li2 V4 Si4 O16",
"formula_reduced": "LiV2(SiO4)2",
"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-49589",
"created_at": "2022-09-04T14:37:18.155163Z",
"updated_at": "2022-09-04T14:37:18.155184Z",
"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n-5.172585 -0.000024 0.000114\n-0.000188 -5.990417 -0.000909\n0.157467 2.993312 9.520347\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754541 0.588227 0.459041 Mg\n0.748534 0.129944 0.542429 Mg\n0.248544 0.411444 0.542454 Mg\n0.254550 0.869726 0.459061 Mg\n0.749409 0.716730 0.770697 Nb\n0.753671 0.946758 0.230785 Nb\n0.253656 0.282929 0.230795 Nb\n0.249390 0.052899 0.770700 Nb\n0.251531 0.642238 0.000749 Fe\n0.751525 0.357409 0.000739 Fe\n0.888998 0.452819 0.619135 O\n0.614083 0.834426 0.382352 O\n0.114075 0.546853 0.382354 O\n0.388996 0.165241 0.619138 O\n0.045184 0.084278 0.375644 O\n0.457889 0.709389 0.625834 O\n0.086166 0.319393 0.883939 O\n0.911201 0.183863 0.138519 O\n0.916882 0.680264 0.117542 O\n0.586176 0.563474 0.883940 O\n0.591852 0.046077 0.862968 O\n0.957889 0.915384 0.625840 O\n0.411209 0.953569 0.138524 O\n0.091858 0.815794 0.862970 O\n0.416874 0.436161 0.117540 O\n0.545186 0.290276 0.375655 O\n",
"nsites": 26,
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"Nb",
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],
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"density_atomic": 0.08814068900614883,
"volume": 294.9829448030092,
"volume_molar": 6.832418520780893,
"formula_full": "Mg4 Nb4 Fe2 O16",
"formula_reduced": "Mg2Nb2FeO8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 15
},
{
"id": "jvasp-42914",
"created_at": "2022-09-04T14:37:28.039823Z",
"updated_at": "2022-09-04T14:37:28.039849Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 5.680002 -0.000015\n5.729154 0.000000 0.000000\n0.000000 -0.000022 -7.937244\nLi V Si O\n2 4 4 16\ndirect\n0.685738 0.500000 0.249998 Li\n0.314262 0.500000 0.750000 Li\n0.000000 0.273491 0.000000 V\n0.000000 0.726507 0.500000 V\n0.721385 0.000000 0.249999 V\n0.278615 0.000000 0.749999 V\n0.238859 0.755702 0.121136 Si\n0.238859 0.244296 0.378865 Si\n0.761141 0.244296 0.621134 Si\n0.761141 0.755702 0.878863 Si\n0.485166 0.233172 0.272271 O\n0.228843 0.008222 0.505217 O\n0.228844 0.991776 0.994783 O\n0.230174 0.513557 0.010281 O\n0.230174 0.486441 0.489720 O\n0.485165 0.766828 0.227729 O\n0.514835 0.766828 0.772270 O\n0.771157 0.008222 0.494782 O\n0.769826 0.513557 0.989718 O\n0.769826 0.486441 0.510279 O\n0.771156 0.991776 0.005216 O\n0.003780 0.237382 0.248179 O\n0.996221 0.762617 0.748179 O\n0.996220 0.237382 0.751819 O\n0.514834 0.233172 0.727728 O\n0.003779 0.762617 0.251820 O\n",
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"elements": [
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],
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"density_atomic": 0.10066178604888022,
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"formula_full": "Li2 V4 Si4 O16",
"formula_reduced": "LiV2(SiO4)2",
"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-21430",
"created_at": "2022-09-04T14:37:30.892977Z",
"updated_at": "2022-09-04T14:37:30.892998Z",
"structure_string": "Ca4 Be8 P8 O32\n1.0\n0.000000 7.845017 0.002359\n8.839444 0.000000 0.000000\n0.000000 -0.068576 -8.319258\nCa Be P O\n4 8 8 32\ndirect\n0.243722 0.586278 0.884149 Ca\n0.756277 0.086278 0.615851 Ca\n0.756278 0.413722 0.115851 Ca\n0.243722 0.913722 0.384149 Ca\n0.570364 0.804584 0.053934 Be\n0.069937 0.922831 0.765016 Be\n0.930063 0.422831 0.734984 Be\n0.930063 0.077169 0.234984 Be\n0.069937 0.577168 0.265016 Be\n0.429636 0.304585 0.446066 Be\n0.429636 0.195415 0.946066 Be\n0.570364 0.695415 0.553934 Be\n0.439005 0.581127 0.260658 P\n0.560995 0.081127 0.239342 P\n0.439004 0.918872 0.760659 P\n0.560995 0.418872 0.739342 P\n0.061380 0.301950 0.443057 P\n0.061379 0.198050 0.943057 P\n0.938620 0.698050 0.556943 P\n0.938621 0.801949 0.056943 P\n0.997248 0.410573 0.308326 O\n0.997248 0.089427 0.808326 O\n0.002752 0.589427 0.691674 O\n0.563654 0.631833 0.126954 O\n0.436346 0.131833 0.373046 O\n0.436346 0.368167 0.873046 O\n0.942463 0.636000 0.120288 O\n0.057537 0.136000 0.379712 O\n0.057537 0.364000 0.879713 O\n0.942463 0.864000 0.620288 O\n0.434347 0.692576 0.402634 O\n0.565653 0.192576 0.097366 O\n0.002752 0.910573 0.191674 O\n0.563654 0.868166 0.626955 O\n0.495207 0.575523 0.687936 O\n0.239503 0.154490 0.001180 O\n0.504793 0.424477 0.312065 O\n0.495207 0.924477 0.187935 O\n0.069041 0.690414 0.418427 O\n0.930959 0.190414 0.081573 O\n0.930959 0.309586 0.581574 O\n0.069040 0.809585 0.918427 O\n0.760497 0.845510 -0.001181 O\n0.239503 0.345510 0.501181 O\n0.565653 0.307424 0.597366 O\n0.760497 0.654490 0.498820 O\n0.741239 0.422604 0.818681 O\n0.741239 0.077396 0.318681 O\n0.258761 0.577396 0.181319 O\n0.258761 0.922604 0.681319 O\n0.504793 0.075523 0.812065 O\n0.434347 0.807424 0.902634 O\n",
"nsites": 52,
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"elements": [
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"Be",
"P",
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],
"chemical_system": "Be-Ca-O-P",
"density": 2.855862972167737,
"density_atomic": 0.09013656202815966,
"volume": 576.9024115181431,
"volume_molar": 6.6811298595109685,
"formula_full": "Ca4 Be8 P8 O32",
"formula_reduced": "CaBe2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 14
},
{
"id": "jvasp-57442",
"created_at": "2022-09-04T14:37:31.532243Z",
"updated_at": "2022-09-04T14:37:31.532259Z",
"structure_string": "Nd4 Cu2 Ge4 O16\n1.0\n5.199462 0.013888 -0.000125\n-0.122966 8.442519 -0.000252\n-2.538125 -4.227915 7.746059\nNd Cu Ge O\n4 2 4 16\ndirect\n0.348949 0.638482 0.758468 Nd\n0.580697 0.377074 0.240087 Nd\n0.340626 0.136988 0.759917 Nd\n0.590475 0.880014 0.241532 Nd\n0.771108 0.760866 0.586692 Cu\n0.184400 0.174165 0.413301 Cu\n0.772186 0.305839 0.578872 Ge\n0.922280 0.504000 0.000004 Ge\n0.004793 0.000819 -0.000003 Ge\n0.193315 0.726970 0.421132 Ge\n0.223103 0.838042 -0.000003 O\n0.891375 0.089876 0.187451 O\n0.825086 0.677385 0.343456 O\n0.386038 0.929842 0.466568 O\n0.229163 0.595885 0.184934 O\n0.147530 0.837358 0.651772 O\n0.481631 0.333930 0.656546 O\n0.716149 0.669973 0.000002 O\n0.044229 0.410953 0.815070 O\n0.495751 0.185588 0.348230 O\n0.213793 0.170932 0.000000 O\n0.919473 0.463272 0.533433 O\n0.716639 0.333971 0.000004 O\n0.938673 0.108614 0.517266 O\n0.703926 0.902429 0.812542 O\n0.421413 0.591353 0.482739 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 6.107360418570125,
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"volume": 340.03027232220444,
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"formula_full": "Nd4 Cu2 Ge4 O16",
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"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-19270",
"created_at": "2022-09-04T14:36:35.055649Z",
"updated_at": "2022-09-04T14:36:35.055670Z",
"structure_string": "Mg4 Nb4 Co2 O16\n1.0\n-5.161311 0.000146 -0.020459\n-0.000322 -5.982241 -0.002007\n0.121360 2.987799 9.464683\nMg Nb Co O\n4 4 2 16\ndirect\n0.753635 0.588176 0.457932 Mg\n0.747703 0.129803 0.541146 Mg\n0.247710 0.411432 0.541157 Mg\n0.253644 0.869813 0.457955 Mg\n0.748126 0.716824 0.771543 Nb\n0.753226 0.944799 0.227548 Nb\n0.253214 0.282803 0.227548 Nb\n0.248107 0.054829 0.771551 Nb\n0.250675 0.639203 0.999548 Co\n0.750652 0.360433 0.999542 Co\n0.888111 0.453009 0.618817 O\n0.613226 0.833716 0.380271 O\n0.113231 0.546609 0.380278 O\n0.388112 0.165895 0.618823 O\n0.043962 0.084094 0.373803 O\n0.457373 0.709865 0.625289 O\n0.081998 0.321347 0.884501 O\n0.910459 0.183102 0.135944 O\n0.919331 0.678287 0.114590 O\n0.582009 0.563280 0.884502 O\n0.590866 0.046722 0.863153 O\n0.957372 0.915525 0.625297 O\n0.410468 0.952911 0.135942 O\n0.090877 0.816535 0.863157 O\n0.419314 0.436358 0.114589 O\n0.543961 0.289756 0.373807 O\n",
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"formula_full": "Mg4 Nb4 Co2 O16",
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"spacegroup": 15
},
{
"id": "jvasp-42250",
"created_at": "2022-09-04T14:36:20.905743Z",
"updated_at": "2022-09-04T14:36:20.905761Z",
"structure_string": "Li1 Mn2 Cr2 O8\n1.0\n5.681711 -0.009138 0.021528\n2.784026 5.029800 -0.009345\n2.760759 1.672450 4.757471\nLi Mn Cr O\n1 2 2 8\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cr\n0.000001 0.500000 -0.000001 Cr\n0.240269 0.788651 0.235824 O\n0.760374 0.767370 0.767363 O\n0.790005 0.234735 0.234762 O\n0.759714 0.764178 0.211355 O\n0.240287 0.235822 0.788644 O\n0.209996 0.765264 0.765237 O\n0.239627 0.232630 0.232636 O\n0.759733 0.211349 0.764175 O\n",
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],
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"density_atomic": 0.09560949888850896,
"volume": 135.9697535404867,
"volume_molar": 6.298684576333224,
"formula_full": "Li1 Mn2 Cr2 O8",
"formula_reduced": "LiMn2Cr2O8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 12
},
{
"id": "jvasp-46718",
"created_at": "2022-09-04T14:38:00.652506Z",
"updated_at": "2022-09-04T14:38:00.652533Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.397278 1.979262 -4.054612\n-2.397278 4.511628 -0.050636\n4.787206 2.525916 3.993778\nLi Fe P O\n1 2 2 8\ndirect\n0.501618 0.501618 -0.000000 Li\n0.991195 0.991194 -0.000000 Fe\n0.510356 0.510356 0.500000 Fe\n0.485063 0.013401 0.252222 P\n0.013401 0.485063 0.747779 P\n0.561130 0.706672 0.254610 O\n0.136498 0.574697 0.554997 O\n0.626606 0.121375 0.067880 O\n0.185804 0.085589 0.223899 O\n0.085589 0.185804 0.776102 O\n0.121376 0.626606 0.932121 O\n0.574696 0.136498 0.445004 O\n0.706672 0.561129 0.745390 O\n",
"nsites": 13,
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],
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"density_atomic": 0.0746715491635254,
"volume": 174.09575863400022,
"volume_molar": 8.064839724714883,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 5
},
{
"id": "jvasp-46739",
"created_at": "2022-09-04T14:38:02.354396Z",
"updated_at": "2022-09-04T14:38:02.354418Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.836389 -0.109041 -0.018528\n-1.243751 -4.998027 -0.035261\n-1.836345 0.153303 -5.600517\nLi Fe P O\n1 2 2 8\ndirect\n0.337060 0.342113 -0.019870 Li\n-0.014450 0.227129 0.355328 Fe\n0.994529 0.762019 0.647555 Fe\n0.340050 0.814857 0.230537 P\n0.654512 0.171318 0.775348 P\n0.197528 0.634952 0.405776 O\n0.304908 0.132646 0.679151 O\n0.243928 0.085474 0.205802 O\n0.251741 0.676053 -0.013094 O\n0.738450 0.309858 0.019522 O\n0.750909 0.905920 0.796644 O\n0.687501 0.867836 0.335167 O\n0.798481 0.356808 0.602780 O\n",
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],
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"density": 3.7585132785703124,
"density_atomic": 0.09535674147553755,
"volume": 136.33016186207422,
"volume_molar": 6.315380188976882,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9452100000000003,
"spacegroup": 1
},
{
"id": "jvasp-46736",
"created_at": "2022-09-04T14:38:03.464839Z",
"updated_at": "2022-09-04T14:38:03.464875Z",
"structure_string": "Li1 Co2 P2 O8\n1.0\n2.364017 1.928358 -4.047676\n-2.364017 4.482287 -0.106554\n4.726808 2.552813 3.939400\nLi Co P O\n1 2 2 8\ndirect\n0.499527 0.499527 0.000000 Li\n-0.002706 -0.002706 -0.000000 Co\n0.503622 0.503622 0.500000 Co\n0.009186 0.489903 0.746133 P\n0.489904 0.009186 0.253868 P\n0.561848 0.699578 0.257050 O\n0.187903 0.090887 0.225724 O\n0.631073 0.115198 0.066348 O\n0.131386 0.582595 0.551562 O\n0.115198 0.631072 0.933652 O\n0.582595 0.131386 0.448438 O\n0.090887 0.187902 0.774276 O\n0.699578 0.561848 0.742950 O\n",
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"density_atomic": 0.07666995059732762,
"volume": 169.5579545665329,
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"formula_full": "Li1 Co2 P2 O8",
"formula_reduced": "LiCo2(PO4)2",
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},
{
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"created_at": "2022-09-04T14:38:34.271114Z",
"updated_at": "2022-09-04T14:38:34.271140Z",
"structure_string": "Li2 P2 W1 O8\n1.0\n2.460147 -4.261098 0.000000\n2.460147 4.261098 0.000000\n-0.000000 -0.000000 7.209092\nLi P W O\n2 2 1 8\ndirect\n0.666668 0.333334 0.297002 Li\n0.333334 0.666668 0.702998 Li\n0.666668 0.333334 0.752513 P\n0.333334 0.666668 0.247487 P\n0.000000 0.000000 0.000000 W\n0.953992 0.641652 0.833046 O\n0.666668 0.333334 0.547454 O\n0.687662 0.046010 0.833046 O\n0.358350 0.312339 0.833046 O\n0.641652 0.687662 0.166954 O\n0.312339 0.953992 0.166954 O\n0.333334 0.666668 0.452545 O\n0.046010 0.358349 0.166954 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.259045080708361,
"density_atomic": 0.08601024963132158,
"volume": 151.14477699720462,
"volume_molar": 7.001654786276741,
"formula_full": "Li2 P2 W1 O8",
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"formula_anonymous": "AB2C2D8",
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"spacegroup": 147
},
{
"id": "jvasp-46714",
"created_at": "2022-09-04T14:38:34.670242Z",
"updated_at": "2022-09-04T14:38:34.670272Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.794883 -0.008704 0.018534\n1.859508 4.419678 0.011949\n0.079770 0.062071 6.116698\nLi Fe P O\n1 2 2 8\ndirect\n0.676887 0.170599 0.264174 Li\n0.005483 0.499237 0.002888 Fe\n0.007014 0.500800 0.524701 Fe\n0.652637 0.146400 0.771468 P\n0.349205 0.842967 0.237768 P\n0.763283 0.257040 0.973379 O\n0.297494 0.269909 0.774732 O\n0.776143 0.791259 0.774732 O\n0.755623 0.249391 0.556456 O\n0.245984 0.739753 0.449563 O\n0.236669 0.202214 0.239302 O\n0.708459 0.730416 0.239305 O\n0.243167 0.736928 0.035201 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.950185057370561,
"density_atomic": 0.10021962073245588,
"volume": 129.71511870619145,
"volume_molar": 6.008943873452261,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9501461538461538,
"spacegroup": 8
}
]
}