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{
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"results": [
{
"id": "jvasp-10651",
"created_at": "2022-09-04T14:37:06.992986Z",
"updated_at": "2022-09-04T14:37:06.993010Z",
"structure_string": "Ca2 V4 O8\n1.0\n6.313547 -0.131178 -0.092758\n3.043170 5.270924 -0.000000\n3.043170 1.756975 4.969474\nCa V O\n2 4 8\ndirect\n0.006705 -0.002235 -0.002235 Ca\n0.122038 0.625988 0.625987 Ca\n0.262787 0.245738 0.245738 V\n0.629433 0.120985 0.624791 V\n0.629433 0.624791 0.120984 V\n0.629433 0.624792 0.624791 V\n0.397994 0.363975 0.363975 O\n0.397994 0.363976 0.874053 O\n0.397994 0.874054 0.363975 O\n0.884601 0.371800 0.371799 O\n0.429198 0.856934 0.856933 O\n0.820800 0.424345 0.877428 O\n0.820800 0.877428 0.424343 O\n0.820800 0.877429 0.877428 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 168.35099155379464,
"volume_molar": 7.24166691587516,
"formula_full": "Ca2 V4 O8",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-116507",
"created_at": "2022-09-04T14:38:42.474699Z",
"updated_at": "2022-09-04T14:38:42.474718Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.667234 -0.008838 3.994169\n8.203562 2.796888 3.994169\n0.031573 0.005218 9.481292\nLi Mn Co O\n8 2 4 14\ndirect\n0.360226 0.360227 0.074462 Li\n0.057929 0.057929 0.229553 Li\n0.798990 0.798992 0.353963 Li\n0.495625 0.495627 0.494578 Li\n0.216098 0.216099 0.640309 Li\n0.928105 0.928108 0.779252 Li\n0.642642 0.642645 0.923614 Li\n0.428561 0.428562 0.295009 Li\n0.997111 0.997112 0.006748 Mn\n0.713926 0.713927 0.142833 Mn\n0.572519 0.572520 0.712468 Co\n0.284639 0.284641 0.857398 Co\n0.143570 0.143571 0.428087 Co\n0.857991 0.857993 0.568053 Co\n0.813530 0.813532 0.963210 O\n0.472013 0.472015 0.891128 O\n0.183104 0.183104 0.040859 O\n0.900019 0.900020 0.160741 O\n0.614964 0.614965 0.321646 O\n0.323731 0.323732 0.477964 O\n0.045413 0.045414 0.608744 O\n0.756525 0.756527 0.755739 O\n0.244619 0.244619 0.245436 O\n0.958572 0.958573 0.407176 O\n0.670801 0.670802 0.531374 O\n0.383440 0.383441 0.680884 O\n0.101482 0.101483 0.816204 O\n0.533831 0.533832 0.092573 O\n",
"nsites": 28,
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"elements": [
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"Co",
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],
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"density_atomic": 0.1216531188259732,
"volume": 230.16261539545454,
"volume_molar": 4.950255955718465,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5553188243842366,
"spacegroup": 8
},
{
"id": "jvasp-48484",
"created_at": "2022-09-04T14:35:52.735417Z",
"updated_at": "2022-09-04T14:35:52.735443Z",
"structure_string": "Mn4 O6 F2\n1.0\n-4.536613 0.118209 0.000000\n-0.118190 4.537232 -2.925387\n0.118190 -4.537232 -2.925387\nMn O F\n4 6 2\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500001 0.500001 Mn\n0.000000 0.000000 0.000000 Mn\n0.812103 0.156015 0.343986 O\n0.691953 0.151905 0.847345 O\n0.691953 0.652656 0.348096 O\n0.308046 0.347346 0.651905 O\n0.308046 0.848096 0.152656 O\n0.187896 0.843987 0.656015 O\n0.794625 0.643242 0.856759 F\n0.205374 0.356759 0.143242 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.880886586119945,
"density_atomic": 0.099710313221039,
"volume": 120.34863408159453,
"volume_molar": 6.0396367892757965,
"formula_full": "Mn4 O6 F2",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.55529754420977,
"spacegroup": 12
},
{
"id": "jvasp-46443",
"created_at": "2022-09-04T14:38:29.237637Z",
"updated_at": "2022-09-04T14:38:29.237654Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n-5.042962 -0.002962 0.023969\n-0.009837 -5.672877 -0.011749\n2.475078 1.430079 7.044325\nLi Cr Fe O\n6 3 3 12\ndirect\n0.005554 0.754455 0.502359 Li\n-0.005554 0.245545 0.497641 Li\n0.000587 0.920922 0.167473 Li\n0.001276 0.412969 0.167193 Li\n-0.000587 0.079078 0.832526 Li\n-0.001277 0.587031 0.832806 Li\n0.500000 0.500000 0.500000 Cr\n0.499603 0.675628 0.166447 Cr\n0.500397 0.324372 0.833552 Cr\n0.500065 0.160720 0.166213 Fe\n0.499934 0.839280 0.833787 Fe\n0.499999 -0.000000 0.500000 Fe\n0.724115 0.624911 0.993319 O\n0.268923 0.039133 0.667223 O\n0.275988 0.544302 0.673877 O\n0.724853 0.794241 0.663205 O\n0.730250 0.289804 0.662634 O\n0.269749 0.710195 0.337365 O\n0.731076 0.960866 0.332776 O\n0.275147 0.205758 0.336795 O\n0.268310 0.878571 0.000813 O\n0.724012 0.455698 0.326122 O\n0.275885 0.375089 0.006681 O\n0.731690 0.121429 0.999186 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.585227316448925,
"density_atomic": 0.11894370127097263,
"volume": 201.77613226718236,
"volume_molar": 5.0630177938389584,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5552571125,
"spacegroup": 2
},
{
"id": "jvasp-116506",
"created_at": "2022-09-04T14:38:49.701316Z",
"updated_at": "2022-09-04T14:38:49.701341Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.185338 -0.012093 2.043935\n9.791844 2.803756 2.043935\n0.037342 0.005218 8.029426\nLi Mn Co O\n8 2 4 14\ndirect\n0.574885 0.574889 0.239354 Li\n0.709514 0.709518 0.629359 Li\n0.855994 0.855998 0.071000 Li\n0.005514 0.005515 0.499837 Li\n0.145509 0.145511 0.923175 Li\n0.282773 0.282775 0.363960 Li\n0.428034 0.428037 0.774507 Li\n0.139836 0.139837 0.435648 Li\n0.000690 0.000690 0.000001 Mn\n0.713753 0.713757 0.152386 Mn\n0.572156 0.572160 0.710925 Co\n0.856441 0.856446 0.569024 Co\n0.285638 0.285640 0.854860 Co\n0.428828 0.428831 0.285118 Co\n0.291860 0.291862 0.613647 O\n0.565071 0.565075 0.964928 O\n0.717331 0.717335 0.373548 O\n0.850708 0.850714 0.811834 O\n0.994668 0.994673 0.242224 O\n0.134307 0.134309 0.686308 O\n0.281261 0.281263 0.098230 O\n0.420719 0.420722 0.525998 O\n0.569704 0.569708 0.481383 O\n0.721353 0.721357 0.897005 O\n0.865134 0.865139 0.325153 O\n0.003441 0.003442 0.761335 O\n0.150936 0.150937 0.170842 O\n0.433896 0.433898 0.038433 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.512680868479435,
"density_atomic": 0.12172345683141612,
"volume": 230.02961572788132,
"volume_molar": 4.9473954460071825,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5552181100985223,
"spacegroup": 8
},
{
"id": "jvasp-91597",
"created_at": "2022-09-04T14:35:54.264040Z",
"updated_at": "2022-09-04T14:35:54.264070Z",
"structure_string": "U2 In2 Pt4\n1.0\n-2.389601 -4.138668 0.000000\n-2.389601 4.138668 -0.000000\n0.000000 0.000000 -8.520127\nU In Pt\n2 2 4\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.666678 0.333321 0.750000 In\n0.333321 0.666678 0.250000 In\n0.666663 0.333337 0.092757 Pt\n0.333337 0.666663 0.907243 Pt\n0.333337 0.666663 0.592757 Pt\n0.666663 0.333337 0.407243 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"U",
"In",
"Pt"
],
"chemical_system": "In-Pt-U",
"density": 14.642477907799053,
"density_atomic": 0.047470952132806596,
"volume": 168.52411086297334,
"volume_molar": 12.685948963383382,
"formula_full": "U2 In2 Pt4",
"formula_reduced": "UInPt2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.5551996925000005,
"spacegroup": 194
},
{
"id": "jvasp-112916",
"created_at": "2022-09-04T14:38:45.213340Z",
"updated_at": "2022-09-04T14:38:45.213376Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.817033 0.061830 0.367452\n1.108212 7.375255 1.277391\n-0.009234 -0.114600 11.097054\nLi Mn Co O\n8 2 4 14\ndirect\n0.772284 0.362865 0.093254 Li\n0.937015 0.775271 0.350376 Li\n0.069719 0.217033 0.643288 Li\n0.218085 0.633685 0.930110 Li\n0.352362 0.075098 0.220528 Li\n0.504148 0.510271 0.481315 Li\n0.648081 0.924265 0.779177 Li\n0.137456 0.439620 0.285826 Li\n0.001029 0.998168 -0.000269 Mn\n0.711999 0.151217 0.424626 Mn\n0.573889 0.709052 0.143338 Co\n0.858418 0.569056 0.714087 Co\n0.286069 0.856073 0.571730 Co\n0.428097 0.285357 0.858488 Co\n0.881658 0.689283 0.547725 O\n0.402380 0.166319 0.028511 O\n0.535402 0.619785 0.309445 O\n0.688431 0.023258 0.599453 O\n0.833925 0.449946 0.881915 O\n0.974927 0.885218 0.164671 O\n0.114817 0.304966 0.464884 O\n0.262160 0.736413 0.738900 O\n0.168829 0.554543 0.108322 O\n0.309272 0.976194 0.405527 O\n0.453050 0.401675 0.692525 O\n0.599686 0.833884 0.967069 O\n0.750055 0.235843 0.263942 O\n0.026753 0.115636 0.831234 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.509619672236252,
"density_atomic": 0.12164088520722656,
"volume": 230.185763218505,
"volume_molar": 4.950753810892384,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555177395812808,
"spacegroup": 8
},
{
"id": "jvasp-122013",
"created_at": "2022-09-04T14:38:53.653237Z",
"updated_at": "2022-09-04T14:38:53.653270Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.794660 0.061939 0.995295\n1.486759 4.713398 0.439363\n0.380225 -0.247127 10.252569\nLi Mn Co O\n8 2 4 14\ndirect\n0.074790 0.500022 0.850278 Li\n0.651433 0.500018 0.696885 Li\n0.217229 0.500086 0.565308 Li\n0.781436 0.500059 0.437045 Li\n0.352755 0.499942 0.294649 Li\n0.923719 0.499965 0.152684 Li\n0.498481 0.499961 0.003110 Li\n0.717175 0.000069 0.565517 Li\n-0.001166 0.999976 0.002402 Mn\n0.575291 -0.000028 0.849551 Mn\n0.855650 0.000008 0.288658 Co\n0.427990 -0.000000 0.144032 Co\n0.143770 -0.000006 0.712552 Co\n0.284506 0.000023 0.430869 Co\n0.255792 0.223919 0.001024 O\n0.743316 0.776043 0.000886 O\n0.313108 0.775661 0.860641 O\n0.882829 0.771862 0.724542 O\n0.432210 0.773805 0.572690 O\n0.037421 0.773703 0.419166 O\n0.595957 0.785118 0.284368 O\n0.171244 0.776233 0.140473 O\n0.392804 0.227986 0.724635 O\n0.995022 0.226192 0.572860 O\n0.543184 0.226416 0.419253 O\n0.119528 0.214914 0.284507 O\n0.688233 0.223771 0.140599 O\n0.826310 0.224282 0.860800 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.1221978273459614,
"volume": 229.13664349143923,
"volume_molar": 4.928189715640661,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5550131100985225,
"spacegroup": 5
},
{
"id": "jvasp-112505",
"created_at": "2022-09-04T14:38:41.486362Z",
"updated_at": "2022-09-04T14:38:41.486380Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.893887 -0.060699 -0.899082\n-0.936718 4.731274 -0.855835\n0.063562 0.135654 9.878676\nLi Mn Co O\n8 2 4 14\ndirect\n0.427427 0.706236 0.921386 Li\n0.570996 0.289382 0.074107 Li\n0.286079 0.142212 0.775786 Li\n0.148530 0.575033 0.630769 Li\n0.003784 0.989911 0.498920 Li\n0.856553 0.437837 0.369694 Li\n0.708928 0.864916 0.230471 Li\n0.434073 0.716807 0.434367 Li\n0.997572 0.998237 0.997636 Mn\n0.146851 0.574987 0.150486 Mn\n0.714570 0.856081 0.711375 Co\n0.857685 0.427583 0.855808 Co\n0.284206 0.143652 0.287541 Co\n0.570661 0.284303 0.568797 Co\n0.617564 0.091471 0.394470 O\n0.668616 0.074552 0.890707 O\n0.807327 0.647098 0.030340 O\n0.532252 0.503323 0.746012 O\n0.388137 0.941533 0.612596 O\n0.233891 0.334436 0.459886 O\n0.075444 0.785692 0.308390 O\n0.945086 0.216739 0.170880 O\n0.191853 0.352269 0.967840 O\n0.331647 0.922309 0.107841 O\n0.051856 0.783377 0.828026 O\n0.901441 0.211855 0.684986 O\n0.778139 0.638896 0.547968 O\n0.468818 0.489245 0.242914 O\n",
"nsites": 28,
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],
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"density_atomic": 0.12220220020827458,
"volume": 229.1284441055756,
"volume_molar": 4.928013366155602,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
},
{
"id": "jvasp-37050",
"created_at": "2022-09-04T14:35:53.773399Z",
"updated_at": "2022-09-04T14:35:53.773431Z",
"structure_string": "Ti2 Ga1 Co1\n1.0\n3.045151 3.045151 0.000000\n3.045151 0.000000 -3.045151\n0.000000 3.045151 -3.045151\nTi Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.597759476468794,
"density_atomic": 0.070827758372686,
"volume": 56.47503312123117,
"volume_molar": 8.502514972042906,
"formula_full": "Ti2 Ga1 Co1",
"formula_reduced": "Ti2GaCo",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.5548574729166664,
"spacegroup": 216
},
{
"id": "jvasp-79437",
"created_at": "2022-09-04T14:36:47.532401Z",
"updated_at": "2022-09-04T14:36:47.532424Z",
"structure_string": "Ti2 Ga1 Co1\n1.0\n-3.045169 -3.045169 -0.000000\n-3.045169 0.000000 -3.045169\n0.000000 -3.045169 -3.045169\nTi Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
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],
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"volume": 56.476034605169126,
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"formula_full": "Ti2 Ga1 Co1",
"formula_reduced": "Ti2GaCo",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.5548449729166665,
"spacegroup": 216
},
{
"id": "jvasp-33064",
"created_at": "2022-09-04T14:37:05.281564Z",
"updated_at": "2022-09-04T14:37:05.281591Z",
"structure_string": "Si2 H12 N4 F8\n1.0\n4.968381 0.000000 -0.533674\n0.000000 7.159268 0.000000\n-0.349797 0.000000 6.546509\nSi H N F\n2 12 4 8\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.229830 0.830011 0.310025 H\n0.770170 0.169990 0.689976 H\n0.229829 0.669990 0.810025 H\n0.208677 0.060415 0.357381 H\n0.791323 0.560415 0.142620 H\n0.770170 0.330011 0.189976 H\n0.208677 0.439585 0.857381 H\n0.443516 0.980690 0.223293 H\n0.556484 0.480690 0.276707 H\n0.556484 0.019310 0.776707 H\n0.443515 0.519311 0.723293 H\n0.791322 0.939585 0.642620 H\n0.246967 0.962117 0.250268 N\n0.753033 0.462117 0.249733 N\n0.246966 0.537884 0.750268 N\n0.753032 0.037884 0.749733 N\n0.243854 0.571122 0.358610 F\n0.113921 0.274797 0.497534 F\n0.886079 0.774798 0.002466 F\n0.886079 0.725203 0.502466 F\n0.113920 0.225203 0.997534 F\n0.756145 0.428878 0.641391 F\n0.243854 0.928878 0.858610 F\n0.756145 0.071122 0.141391 F\n",
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],
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"formula_full": "Si2 H12 N4 F8",
"formula_reduced": "SiH6(NF2)2",
"formula_anonymous": "AB2C4D6",
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}
]
}