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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=4425",
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"results": [
{
"id": "jvasp-120731",
"created_at": "2022-09-04T14:38:53.651419Z",
"updated_at": "2022-09-04T14:38:53.651452Z",
"structure_string": "Ba6 Co2 Ir4 O18\n1.0\n5.776696 0.000000 0.000000\n-2.888348 5.002765 0.000000\n-0.000000 -0.000000 14.333421\nBa Co Ir O\n6 2 4 18\ndirect\n0.333334 0.666667 0.086633 Ba\n0.666667 0.333334 0.913367 Ba\n0.666667 0.333334 0.586633 Ba\n0.333334 0.666667 0.413367 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333334 0.666667 0.845004 Ir\n0.666667 0.333334 0.154996 Ir\n0.666667 0.333334 0.345004 Ir\n0.333334 0.666667 0.654996 Ir\n0.666469 0.833235 0.919833 O\n0.833235 0.166766 0.419833 O\n0.333532 0.166766 0.080167 O\n0.166766 0.833235 0.580167 O\n0.166766 0.333532 0.919833 O\n0.333532 0.166766 0.419833 O\n0.833235 0.666469 0.080167 O\n0.666469 0.833235 0.580167 O\n0.974978 0.487488 0.250000 O\n0.166766 0.333532 0.580167 O\n0.487488 0.512513 0.750000 O\n0.512513 0.487488 0.250000 O\n0.025023 0.512513 0.750000 O\n0.833235 0.166766 0.080167 O\n0.487488 0.974978 0.750000 O\n0.512512 0.025023 0.250000 O\n0.833235 0.666469 0.419833 O\n0.166766 0.833235 0.919833 O\n",
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"formula_full": "Ba6 Co2 Ir4 O18",
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{
"id": "jvasp-122137",
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"structure_string": "Ba3 Cd1 Si2 O8\n1.0\n5.774166 -0.000000 0.000000\n-2.887083 5.000575 0.000000\n-0.000000 -0.000000 7.444768\nBa Cd Si O\n3 1 2 8\ndirect\n0.333334 0.666667 0.667715 Ba\n0.666667 0.333334 0.332285 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Cd\n0.333334 0.666667 0.221006 Si\n0.666667 0.333334 0.778994 Si\n0.333334 0.666667 0.004327 O\n0.666667 0.333334 0.995673 O\n0.179183 0.820818 0.304832 O\n0.820818 0.179183 0.695169 O\n0.179183 0.358365 0.304832 O\n0.820819 0.641636 0.695169 O\n0.641636 0.820818 0.304832 O\n0.358365 0.179183 0.695169 O\n",
"nsites": 14,
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"density_atomic": 0.0651279872552505,
"volume": 214.96134903004153,
"volume_molar": 9.246625012988568,
"formula_full": "Ba3 Cd1 Si2 O8",
"formula_reduced": "Ba3Cd(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-90031",
"created_at": "2022-09-04T14:36:07.970695Z",
"updated_at": "2022-09-04T14:36:07.970724Z",
"structure_string": "Ba3 Cd2 As4\n1.0\n-0.000000 4.639002 0.000000\n0.034570 0.000000 7.362847\n7.955988 -2.319500 -3.232837\nBa Cd As\n3 2 4\ndirect\n0.857403 0.419229 0.714807 Ba\n0.142596 0.580771 0.285193 Ba\n0.000000 0.000000 0.000000 Ba\n0.668079 0.972454 0.336158 Cd\n0.331921 0.027546 0.663843 Cd\n0.792459 0.805216 0.584919 As\n0.207540 0.194784 0.415081 As\n0.503839 0.674929 0.007679 As\n0.496161 0.325071 0.992321 As\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "As-Ba-Cd",
"density": 5.711625591539656,
"density_atomic": 0.03305599824546974,
"volume": 272.2652613049867,
"volume_molar": 18.21799697374235,
"formula_full": "Ba3 Cd2 As4",
"formula_reduced": "Ba3(CdAs2)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 12
},
{
"id": "jvasp-112703",
"created_at": "2022-09-04T14:38:43.020795Z",
"updated_at": "2022-09-04T14:38:43.020816Z",
"structure_string": "Ba3 Ca1 Ta2 O9\n1.0\n5.942888 -0.000000 0.000000\n-2.971444 5.146692 0.000000\n-0.000000 -0.000000 7.333329\nBa Ca Ta O\n3 1 2 9\ndirect\n0.666667 0.333333 0.334094 Ba\n0.333334 0.666666 0.665906 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.832003 Ta\n0.333334 0.666666 0.167997 Ta\n0.176828 0.823172 0.313921 O\n0.823173 0.176827 0.686079 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n0.646346 0.823172 0.313921 O\n0.353655 0.176827 0.686079 O\n0.176827 0.353654 0.313921 O\n0.823173 0.646345 0.686079 O\n0.500000 0.000000 -0.000000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 7.091935139141709,
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"volume": 224.2987710540428,
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"formula_full": "Ba3 Ca1 Ta2 O9",
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{
"id": "jvasp-91631",
"created_at": "2022-09-04T14:36:08.297185Z",
"updated_at": "2022-09-04T14:36:08.297204Z",
"structure_string": "Ba3 Ca1 O4\n1.0\n5.447673 -0.000000 -0.000000\n-0.000000 5.447673 0.000000\n0.000000 0.000000 5.447673\nBa Ca O\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 161.67136036898862,
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"formula_full": "Ba3 Ca1 O4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 221
},
{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 7.262011915750071,
"density_atomic": 0.06690475938587699,
"volume": 448.3985933941306,
"volume_molar": 9.001064820018202,
"formula_full": "Ba6 Ca2 Ir4 O18",
"formula_reduced": "Ba3CaIr2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 194
},
{
"id": "jvasp-88949",
"created_at": "2022-09-04T14:35:51.269299Z",
"updated_at": "2022-09-04T14:35:51.269313Z",
"structure_string": "Ba3 Ca1 Ir2 O9\n1.0\n5.874755 0.000000 -0.000000\n-2.937377 5.087686 0.000000\n0.000000 0.000000 7.211911\nBa Ca Ir O\n3 1 2 9\ndirect\n0.333333 0.666667 0.664016 Ba\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.335984 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.157781 Ir\n0.666666 0.333333 0.842219 Ir\n0.821722 0.178277 0.684878 O\n0.821722 0.643446 0.684878 O\n0.356554 0.178277 0.684878 O\n0.643445 0.821724 0.315122 O\n0.178277 0.356554 0.315122 O\n0.178277 0.821724 0.315122 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 7.553196532619438,
"density_atomic": 0.06958743699017303,
"volume": 215.5561499142189,
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"formula_full": "Ba3 Ca1 Ir2 O9",
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"formula_anonymous": "AB2C3D9",
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"spacegroup": 164
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{
"id": "jvasp-40472",
"created_at": "2022-09-04T14:37:44.520149Z",
"updated_at": "2022-09-04T14:37:44.520162Z",
"structure_string": "Ba3 Ca1 I8\n1.0\n0.000000 8.146856 0.000000\n8.146856 -0.000000 0.000000\n4.073428 4.073428 -8.136930\nBa Ca I\n3 1 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.636814 0.120679 0.242506 I\n0.120679 0.120679 0.242506 I\n0.363187 0.363187 0.757494 I\n0.879321 0.363187 0.757494 I\n0.120679 0.636814 0.242506 I\n0.636814 0.636814 0.242506 I\n0.879321 0.879321 0.757494 I\n0.363187 0.879321 0.757494 I\n",
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"elements": [
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"density": 4.511550304543348,
"density_atomic": 0.022219822544042887,
"volume": 540.0583184773088,
"volume_molar": 27.102560103993856,
"formula_full": "Ba3 Ca1 I8",
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"formula_anonymous": "AB3C8",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-35112",
"created_at": "2022-09-04T14:37:42.293827Z",
"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
"nsites": 26,
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"formula_full": "Ba6 Ca4 Si4 N12",
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{
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"created_at": "2022-09-04T14:38:11.881911Z",
"updated_at": "2022-09-04T14:38:11.881921Z",
"structure_string": "Ba6 Ca2\n1.0\n8.512294 0.000000 0.000000\n-4.256147 7.371863 0.000000\n-0.000000 -0.000000 6.976221\nBa Ca\n6 2\ndirect\n0.168360 0.336719 0.250000 Ba\n0.663280 0.831640 0.250000 Ba\n0.168360 0.831640 0.250000 Ba\n0.831639 0.663281 0.750000 Ba\n0.336719 0.168360 0.750000 Ba\n0.831639 0.168360 0.750000 Ba\n0.333333 0.666666 0.750000 Ca\n0.666666 0.333333 0.250000 Ca\n",
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"formula_full": "Ba6 Ca2",
"formula_reduced": "Ba3Ca",
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"spacegroup": 194
},
{
"id": "jvasp-106493",
"created_at": "2022-09-04T14:36:57.354278Z",
"updated_at": "2022-09-04T14:36:57.354295Z",
"structure_string": "Ba3 Ca1\n1.0\n5.441503 -0.137501 -4.953261\n-1.154223 5.319458 -4.953261\n0.113761 0.137501 7.357432\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
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"volume": 219.3665605327861,
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"formula_full": "Ba3 Ca1",
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"formula_anonymous": "AB3",
"energy_above_hull": 0.0018824999999999,
"spacegroup": 139
},
{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
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"elements": [
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],
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"density": 4.615309406742133,
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"volume": 434.47281275306506,
"volume_molar": 18.688974534229146,
"formula_full": "Ba6 Br4 O4",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
}
]
}