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{
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{
"id": "jvasp-12631",
"created_at": "2022-09-04T14:36:38.397225Z",
"updated_at": "2022-09-04T14:36:38.397246Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.180380 -0.000000 2.990894\n1.726793 4.884109 2.990894\n-0.000000 -0.000000 5.981787\nCd Fe O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.874999 0.875000 0.874999 Cd\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000001 Fe\n0.500000 0.500000 0.500000 Fe\n0.728966 0.728967 0.728966 O\n0.271033 0.271034 0.686898 O\n0.271033 0.686898 0.271033 O\n0.686898 0.271034 0.271033 O\n0.728966 0.313102 0.728966 O\n0.313101 0.728967 0.728966 O\n0.271033 0.271034 0.271033 O\n0.728966 0.728967 0.313101 O\n",
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"volume": 151.3484265299106,
"volume_molar": 6.510296631197428,
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-50339",
"created_at": "2022-09-04T14:36:19.076547Z",
"updated_at": "2022-09-04T14:36:19.076569Z",
"structure_string": "Rb4 Be4 O6\n1.0\n0.000000 4.991001 0.022842\n8.645192 0.000000 0.000000\n0.000000 -2.788671 -5.851076\nRb Be O\n4 4 6\ndirect\n0.225185 0.346802 0.935312 Rb\n0.225185 0.153198 0.435312 Rb\n0.774816 0.846802 0.564689 Rb\n0.774815 0.653198 0.064689 Rb\n0.302467 0.508346 0.503345 Be\n0.697534 0.008346 0.996656 Be\n0.302467 0.991654 0.003345 Be\n0.697534 0.491654 0.496656 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.393991 0.942371 0.807321 O\n0.606010 0.442371 0.692681 O\n0.393991 0.557628 0.307320 O\n0.606009 0.057629 0.192681 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 3.1239284291947014,
"density_atomic": 0.05557485544956462,
"volume": 251.9124860829427,
"volume_molar": 10.836088931378729,
"formula_full": "Rb4 Be4 O6",
"formula_reduced": "Rb2Be2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1465746714285716,
"spacegroup": 14
},
{
"id": "jvasp-86281",
"created_at": "2022-09-04T14:36:14.474691Z",
"updated_at": "2022-09-04T14:36:14.474718Z",
"structure_string": "Ce6 B2 C3 Br3\n1.0\n3.665764 0.000000 0.000000\n0.000000 7.863227 -3.395599\n0.000000 -0.172569 10.113292\nCe B C Br\n6 2 3 3\ndirect\n0.000000 0.288938 0.484150 Ce\n0.499999 0.939059 0.157929 Ce\n0.499999 0.368694 0.219100 Ce\n0.000000 0.711062 0.515849 Ce\n0.499999 0.060941 0.842071 Ce\n0.499999 0.631306 0.780900 Ce\n0.000000 0.102351 0.064228 B\n0.000000 0.897650 0.935772 B\n0.000000 0.164382 0.229426 C\n0.000000 0.835619 0.770574 C\n0.499999 0.500000 0.500000 C\n0.000000 0.352836 0.814818 Br\n0.499999 -0.000000 0.500000 Br\n0.000000 0.647164 0.185182 Br\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ce",
"B",
"C",
"Br"
],
"chemical_system": "B-Br-C-Ce",
"density": 6.530842243016353,
"density_atomic": 0.04838181659449526,
"volume": 289.36490990693557,
"volume_molar": 12.44711584617346,
"formula_full": "Ce6 B2 C3 Br3",
"formula_reduced": "Ce6B2(CBr)3",
"formula_anonymous": "A2B3C3D6",
"energy_above_hull": 3.456204320119048,
"spacegroup": 10
},
{
"id": "jvasp-47778",
"created_at": "2022-09-04T14:36:39.149195Z",
"updated_at": "2022-09-04T14:36:39.149224Z",
"structure_string": "Li2 Ti3 V1 O8\n1.0\n1.646849 -5.674011 -0.009367\n-0.029754 -3.082495 5.039782\n-3.516159 -4.145785 -2.508207\nLi Ti V O\n2 3 1 8\ndirect\n0.000003 0.499992 0.500000 Li\n0.499997 -0.000002 0.499999 Li\n-0.000008 0.499994 0.000006 Ti\n0.499982 0.500018 0.000003 Ti\n0.500017 0.000002 0.999989 Ti\n0.000009 0.999990 0.000000 V\n0.473744 0.261305 0.787487 O\n0.491848 0.759330 0.777912 O\n0.981363 0.269812 0.777930 O\n0.969428 0.758165 0.788707 O\n0.030586 0.241822 0.211290 O\n0.018622 0.730186 0.222086 O\n0.508168 0.240669 0.222073 O\n0.526248 0.738705 0.212512 O\n",
"nsites": 14,
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"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.76916170536841,
"density_atomic": 0.09445877064477505,
"volume": 148.21281183775818,
"volume_molar": 6.375417252302673,
"formula_full": "Li2 Ti3 V1 O8",
"formula_reduced": "Li2Ti3VO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.020155514285714,
"spacegroup": 12
},
{
"id": "jvasp-87053",
"created_at": "2022-09-04T14:36:18.975382Z",
"updated_at": "2022-09-04T14:36:18.975406Z",
"structure_string": "Sc6 Si6 Ni2\n1.0\n3.937590 0.000000 0.649417\n1.936007 4.906128 0.523508\n0.005558 -0.004539 12.228347\nSc Si Ni\n6 6 2\ndirect\n0.600330 0.720306 0.079034 Sc\n0.473902 0.673126 0.379072 Sc\n0.742278 0.741883 0.773563 Sc\n0.526099 0.326874 0.620928 Sc\n0.399670 0.279694 0.920967 Sc\n0.257723 0.258117 0.226437 Sc\n0.962832 0.838114 0.236224 Si\n0.866543 0.721027 0.545888 Si\n0.133458 0.278974 0.454113 Si\n0.119436 0.836813 0.924317 Si\n0.037169 0.161886 0.763777 Si\n0.880564 0.163187 0.075683 Si\n0.243707 0.915171 0.597419 Ni\n0.756294 0.084829 0.402582 Ni\n",
"nsites": 14,
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"elements": [
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"Si",
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],
"chemical_system": "Ni-Sc-Si",
"density": 3.9059585409294173,
"density_atomic": 0.059267520730868814,
"volume": 236.21706842729898,
"volume_molar": 10.160945971312474,
"formula_full": "Sc6 Si6 Ni2",
"formula_reduced": "Sc3Si3Ni",
"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-10690",
"created_at": "2022-09-04T14:36:34.117716Z",
"updated_at": "2022-09-04T14:36:34.117735Z",
"structure_string": "Li2 Nd2 Ti2 O8\n1.0\n3.733115 -0.000000 0.000000\n-0.000000 3.733115 -0.000000\n0.000000 -0.000000 12.180060\nLi Nd Ti O\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500001 0.500001 0.500000 Li\n0.500001 0.000000 0.116619 Nd\n0.000000 0.500001 0.883381 Nd\n0.500001 0.000000 0.707249 Ti\n0.000000 0.500001 0.292751 Ti\n0.500001 0.000000 0.924344 O\n0.000000 0.500001 0.075656 O\n0.500001 0.000000 0.559599 O\n0.000000 0.500001 0.440401 O\n0.500001 0.500001 0.748641 O\n0.000000 0.000000 0.748641 O\n0.000000 0.000000 0.251358 O\n0.500001 0.500001 0.251358 O\n",
"nsites": 14,
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"elements": [
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"Nd",
"Ti",
"O"
],
"chemical_system": "Li-Nd-O-Ti",
"density": 5.1466101445125805,
"density_atomic": 0.0824775725627856,
"volume": 169.7431139761367,
"volume_molar": 7.3015494671787025,
"formula_full": "Li2 Nd2 Ti2 O8",
"formula_reduced": "LiNdTiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.11051769047619,
"spacegroup": 129
},
{
"id": "jvasp-86557",
"created_at": "2022-09-04T14:36:13.941360Z",
"updated_at": "2022-09-04T14:36:13.941388Z",
"structure_string": "Cu2 Bi4 O8\n1.0\n4.997491 0.000000 2.421234\n2.498746 6.249206 1.210616\n-0.225984 -0.000000 6.834533\nCu Bi O\n2 4 8\ndirect\n0.680039 -0.000000 -0.000000 Cu\n0.180039 -0.000000 -0.000000 Cu\n0.656289 0.500007 0.164237 Bi\n0.820527 0.835763 0.500006 Bi\n0.156296 0.164238 0.499993 Bi\n0.320533 0.499994 0.835762 Bi\n0.763771 0.091572 0.704284 O\n0.355342 0.908436 0.704273 O\n0.559628 0.908429 0.295715 O\n0.468055 0.295716 0.091572 O\n0.059616 0.295726 0.908435 O\n0.968050 0.091565 0.295726 O\n0.855344 0.704285 0.908427 O\n0.263777 0.704274 0.091565 O\n",
"nsites": 14,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Cu-O",
"density": 8.353904923551362,
"density_atomic": 0.0645565351147822,
"volume": 216.86417920521683,
"volume_molar": 9.328475806969147,
"formula_full": "Cu2 Bi4 O8",
"formula_reduced": "Cu(BiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 108
},
{
"id": "jvasp-52373",
"created_at": "2022-09-04T14:36:34.600699Z",
"updated_at": "2022-09-04T14:36:34.600715Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n5.929508 3.917606 0.012137\n-5.929508 3.917606 -0.012137\n-4.314904 0.000000 10.433805\nBa Y Br\n2 2 10\ndirect\n0.485079 0.485078 0.750000 Ba\n0.514922 0.514922 0.250000 Ba\n0.000000 -0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.052227 0.620756 0.631126 Br\n0.791735 0.570904 0.024867 Br\n0.379244 0.947774 0.131125 Br\n0.056688 0.056687 0.750000 Br\n0.570904 0.791735 0.475134 Br\n0.429098 0.208266 0.524867 Br\n0.943314 0.943313 0.250000 Br\n0.620757 0.052226 0.868875 Br\n0.208266 0.429097 -0.024867 Br\n0.947775 0.379244 0.368875 Br\n",
"nsites": 14,
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"elements": [
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"Y",
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],
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"density": 4.283535126398796,
"density_atomic": 0.028856817900781036,
"volume": 485.153978104463,
"volume_molar": 20.869039617278816,
"formula_full": "Ba2 Y2 Br10",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
},
{
"id": "jvasp-87116",
"created_at": "2022-09-04T14:36:20.297537Z",
"updated_at": "2022-09-04T14:36:20.297560Z",
"structure_string": "Ca2 Al2 F10\n1.0\n5.097780 0.005467 1.853332\n1.122473 4.972670 1.853332\n0.002884 0.002308 7.379521\nCa Al F\n2 2 10\ndirect\n0.455607 0.544393 0.250000 Ca\n0.544391 0.455608 0.750000 Ca\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.798625 0.755854 0.614881 F\n0.244146 0.201375 0.885119 F\n0.201373 0.244147 0.385120 F\n0.755853 0.798627 0.114881 F\n0.939111 0.060889 0.750000 F\n0.060887 0.939112 0.250000 F\n0.729876 0.298454 0.027060 F\n0.701546 0.270125 0.472940 F\n0.270123 0.701547 0.972940 F\n0.298453 0.729876 0.527060 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07487475786719504,
"volume": 186.9789018193785,
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"formula_full": "Ca2 Al2 F10",
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{
"id": "jvasp-98523",
"created_at": "2022-09-04T14:36:18.884323Z",
"updated_at": "2022-09-04T14:36:18.884353Z",
"structure_string": "Ba2 La1 Ag5 S6\n1.0\n4.274945 -0.000000 0.000000\n-2.137473 6.989349 -0.564309\n0.000000 0.035549 11.279391\nBa La Ag S\n2 1 5 6\ndirect\n0.251449 0.502898 0.708808 Ba\n0.748552 0.497103 0.291191 Ba\n0.500001 0.000000 0.500000 La\n0.357498 0.714994 0.036464 Ag\n0.642504 0.285006 0.963536 Ag\n0.979730 0.959457 0.745488 Ag\n0.020272 0.040543 0.254512 Ag\n0.000000 0.000000 0.000000 Ag\n0.586227 0.172452 0.741247 S\n0.841005 0.682008 0.900371 S\n0.158997 0.317992 0.099629 S\n0.413775 0.827548 0.258753 S\n0.133051 0.266102 0.449087 S\n0.866951 0.733898 0.550912 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04153025794196614,
"volume": 337.10361297450703,
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{
"id": "jvasp-9607",
"created_at": "2022-09-04T14:38:13.959670Z",
"updated_at": "2022-09-04T14:38:13.959694Z",
"structure_string": "Cd4 Si2 O8\n1.0\n5.652743 -0.026828 -1.363987\n-3.022367 4.776978 -1.363987\n-0.013205 -0.023847 6.713524\nCd Si O\n4 2 8\ndirect\n0.807896 0.192101 0.749999 Cd\n0.442101 0.557897 0.749999 Cd\n0.192101 0.807898 0.249999 Cd\n0.557897 0.442102 0.249999 Cd\n0.124999 0.875000 0.749999 Si\n0.874999 0.125000 0.249999 Si\n0.249869 0.208475 0.898109 O\n0.310364 0.851761 0.601889 O\n0.791522 0.750129 0.601888 O\n0.148238 0.689634 0.898109 O\n0.750129 0.791524 0.101889 O\n0.689633 0.148239 0.398109 O\n0.851760 0.310365 0.101889 O\n0.208475 0.249870 0.398110 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.834963973632426,
"density_atomic": 0.07761718594500586,
"volume": 180.3724243483837,
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"formula_full": "Cd4 Si2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 70
},
{
"id": "jvasp-9925",
"created_at": "2022-09-04T14:38:13.567008Z",
"updated_at": "2022-09-04T14:38:13.567029Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n3.162542 -0.000000 -0.000000\n-1.581272 5.618583 0.000000\n0.000000 0.000000 10.666518\nMg Sb O\n2 4 8\ndirect\n0.388074 0.776149 0.750000 Mg\n0.611925 0.223851 0.250000 Mg\n0.868415 0.736831 0.078681 Sb\n0.131585 0.263169 0.921320 Sb\n0.868415 0.736831 0.421320 Sb\n0.131585 0.263169 0.578681 Sb\n0.209942 0.419884 0.380473 O\n0.790058 0.580116 0.619528 O\n0.790058 0.580116 0.880473 O\n0.209942 0.419884 0.119527 O\n0.991101 0.982202 0.250000 O\n0.008899 0.017797 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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"density": 5.81432470779201,
"density_atomic": 0.07386560553361579,
"volume": 189.5334086664826,
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"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7453278928571423,
"spacegroup": 63
}
]
}