HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nelements&page=28",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nelements&page=26",
"results": [
{
"id": "jvasp-85919",
"created_at": "2022-09-04T14:36:11.469325Z",
"updated_at": "2022-09-04T14:36:11.469352Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.994702 0.084599 -1.465926\n-1.491209 6.126778 -3.152767\n0.007444 0.003866 7.375603\nK C Br N O\n2 2 2 4 8\ndirect\n0.327966 0.278909 0.127384 K\n0.672033 0.721092 0.872615 K\n0.952538 0.243067 0.537866 C\n0.047461 0.756934 0.462133 C\n0.796733 0.203491 0.711265 Br\n0.203266 0.796510 0.288734 Br\n0.822491 0.638321 0.369386 N\n0.177509 0.361680 0.630613 N\n0.834137 0.158854 0.323780 N\n0.165862 0.841147 0.676219 N\n0.272857 0.421516 0.825496 O\n0.714941 0.587825 0.473385 O\n0.727142 0.578485 0.174503 O\n0.371865 0.945611 0.741789 O\n0.628134 0.054390 0.258210 O\n0.285059 0.412176 0.526614 O\n0.924642 0.179002 0.194291 O\n0.075357 0.820999 0.805708 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.7233936779105896,
"density_atomic": 0.06618388187390349,
"volume": 271.9695413800963,
"volume_molar": 9.099104781242136,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy_above_hull": 3.234845845,
"spacegroup": 2
},
{
"id": "jvasp-96855",
"created_at": "2022-09-04T14:36:11.068825Z",
"updated_at": "2022-09-04T14:36:11.068847Z",
"structure_string": "Ba4 Ca2 V4 Cu2 F28\n1.0\n5.402758 0.000000 0.000000\n-2.701379 6.967356 -0.238559\n0.000000 -0.084567 14.907225\nBa Ca V Cu F\n4 2 4 2 28\ndirect\n0.743369 0.628032 0.876817 Ba\n0.884664 0.628032 0.376817 Ba\n0.115336 0.371968 0.623182 Ba\n0.256632 0.371968 0.123182 Ba\n0.572000 -0.000000 0.250000 Ca\n0.428000 -0.000000 0.750000 Ca\n0.106655 0.248282 0.876470 V\n0.858373 0.751718 0.623530 V\n0.893345 0.751718 0.123530 V\n0.141627 0.248283 0.376470 V\n0.500000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.871673 0.287096 0.452829 F\n0.831506 0.487550 0.099617 F\n0.656044 0.487549 0.599616 F\n0.168297 0.754518 0.207718 F\n0.586221 0.754518 0.707718 F\n0.637985 0.680096 0.223122 F\n0.479931 0.104870 0.119033 F\n0.899857 0.181359 0.982184 F\n0.168495 0.512450 0.900383 F\n0.362015 0.319905 0.776877 F\n0.926333 0.010202 0.154806 F\n0.415423 0.287096 0.952829 F\n0.343956 0.512451 0.400383 F\n0.624938 0.104869 0.619033 F\n0.083869 0.010201 0.654806 F\n0.520069 0.895131 0.880967 F\n0.100143 0.818642 0.017816 F\n0.073667 0.989799 0.845194 F\n0.584577 0.712904 0.047171 F\n0.375062 0.895131 0.380967 F\n0.916131 0.989799 0.345194 F\n0.957890 0.319905 0.276878 F\n0.281502 0.181359 0.482184 F\n0.831703 0.245482 0.792282 F\n0.413779 0.245482 0.292282 F\n0.128327 0.712904 0.547171 F\n0.042110 0.680095 0.723122 F\n0.718498 0.818641 0.517815 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"V",
"Cu",
"F"
],
"chemical_system": "Ba-Ca-Cu-F-V",
"density": 4.4167484801158645,
"density_atomic": 0.0712958141046164,
"volume": 561.0427554878008,
"volume_molar": 8.446696114814499,
"formula_full": "Ba4 Ca2 V4 Cu2 F28",
"formula_reduced": "Ba2CaV2CuF14",
"formula_anonymous": "ABC2D2E14",
"energy_above_hull": 0.16717525825,
"spacegroup": 15
},
{
"id": "jvasp-97936",
"created_at": "2022-09-04T14:36:11.383665Z",
"updated_at": "2022-09-04T14:36:11.383692Z",
"structure_string": "In4 H28 N8 O4 F16\n1.0\n6.818044 0.000000 0.000000\n0.000000 8.542216 0.000000\n0.000000 0.000000 9.276555\nIn H N O F\n4 28 8 4 16\ndirect\n0.863276 0.709277 0.451309 In\n0.636724 0.290723 0.951309 In\n0.363276 0.790724 0.548690 In\n0.136724 0.209277 0.048691 In\n0.782712 0.786748 0.785325 H\n0.717287 0.213252 0.285326 H\n0.282712 0.713252 0.214674 H\n0.217287 0.286748 0.714674 H\n0.739440 0.781410 0.964711 H\n0.239441 0.718591 0.035288 H\n0.915936 0.178853 0.689230 H\n0.260559 0.281410 0.535288 H\n0.911317 0.905364 0.895023 H\n0.411317 0.594637 0.104977 H\n0.088682 0.405364 0.604977 H\n0.760559 0.218591 0.464711 H\n0.584063 0.821148 0.189230 H\n0.588682 0.094637 0.395023 H\n0.084063 0.678853 0.810770 H\n0.415936 0.321147 0.310770 H\n-0.001641 0.478992 0.254020 H\n0.501641 0.521009 0.754019 H\n0.498359 0.021009 0.745980 H\n0.001641 0.978992 0.245980 H\n0.732300 0.493289 0.716167 H\n0.767699 0.506711 0.216167 H\n0.232301 0.006711 0.283833 H\n0.947282 0.573046 0.917192 H\n0.552717 0.426954 0.417192 H\n0.447282 0.926955 0.082807 H\n0.052717 0.073046 0.582807 H\n0.267699 0.993289 0.783832 H\n0.650865 0.205701 0.386441 N\n0.150865 0.294299 0.613559 N\n0.849134 0.794299 0.886440 N\n0.349135 0.705701 0.113559 N\n0.508660 0.817528 0.093048 N\n0.491340 0.317528 0.406952 N\n0.008660 0.682472 0.906952 N\n0.991339 0.182472 0.593047 N\n0.869864 0.516893 0.293060 O\n0.630136 0.483108 0.793060 O\n0.369864 0.983108 0.706939 O\n0.130136 0.016893 0.206939 O\n0.829224 0.188941 0.117329 F\n0.670775 0.811060 0.617328 F\n0.108594 0.026854 0.899702 F\n0.391406 0.973147 0.399702 F\n0.608594 0.473146 0.100297 F\n0.891406 0.526854 0.600297 F\n0.184363 0.397923 0.185430 F\n0.446741 0.153409 0.095973 F\n0.684363 0.102077 0.814570 F\n0.815637 0.897923 0.314570 F\n0.053259 0.846592 0.595972 F\n0.946740 0.346591 0.904027 F\n0.553259 0.653409 0.404027 F\n0.170775 0.688941 0.382671 F\n0.315637 0.602077 0.685429 F\n0.329225 0.311060 0.882671 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"In",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-In-N-O",
"density": 2.9736644676913255,
"density_atomic": 0.11105399290988525,
"volume": 540.2777372326179,
"volume_molar": 5.422714305181863,
"formula_full": "In4 H28 N8 O4 F16",
"formula_reduced": "InH7N2OF4",
"formula_anonymous": "ABC2D4E7",
"energy_above_hull": 2.3737327400000003,
"spacegroup": 19
},
{
"id": "jvasp-90270",
"created_at": "2022-09-04T14:35:49.744635Z",
"updated_at": "2022-09-04T14:35:49.744661Z",
"structure_string": "Rb1 Be2 B1 O3 F2\n1.0\n0.000000 -4.474434 0.000000\n-3.612381 2.237216 1.401757\n0.047379 0.000000 -7.019153\nRb Be B O F\n1 2 1 3 2\ndirect\n0.004943 0.000000 0.000000 Rb\n0.200345 0.390915 0.586387 Be\n0.809430 0.609085 0.413612 Be\n0.504894 -0.000000 0.500000 B\n0.813056 -0.000000 0.500000 O\n0.196716 0.691817 0.499984 O\n0.504898 0.308182 0.500015 O\n0.730449 0.451187 0.176837 F\n0.279262 0.548813 0.823162 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Rb",
"Be",
"B",
"O",
"F"
],
"chemical_system": "B-Be-F-O-Rb",
"density": 2.9393326720324544,
"density_atomic": 0.07953626114503501,
"volume": 113.15593504688921,
"volume_molar": 7.571566318686489,
"formula_full": "Rb1 Be2 B1 O3 F2",
"formula_reduced": "RbBe2BO3F2",
"formula_anonymous": "ABC2D2E3",
"energy_above_hull": 1.5230117609259255,
"spacegroup": 155
},
{
"id": "jvasp-87262",
"created_at": "2022-09-04T14:36:15.645038Z",
"updated_at": "2022-09-04T14:36:15.645059Z",
"structure_string": "Li3 Al1 Mo2 As2 O14\n1.0\n5.088432 -0.078471 -1.081414\n-1.669379 5.173451 -0.572711\n0.046023 0.002218 9.478133\nLi Al Mo As O\n3 1 2 2 14\ndirect\n0.183795 0.384005 0.818398 Li\n0.816204 0.615996 0.181602 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Al\n0.497018 0.837241 0.354634 Mo\n0.502981 0.162760 0.645366 Mo\n0.155295 0.226582 0.176752 As\n0.844704 0.773418 0.823249 As\n0.720210 0.667833 0.410477 O\n0.441232 0.136959 0.823474 O\n0.844995 0.497366 0.709295 O\n0.279789 0.332167 0.589523 O\n0.867494 0.026037 0.729807 O\n0.155004 0.502634 0.290705 O\n0.446046 0.296244 0.108451 O\n0.558767 0.863042 0.176526 O\n0.322035 0.835253 0.538909 O\n0.677964 0.164747 0.461092 O\n0.124582 0.805012 0.963379 O\n0.553953 0.703757 0.891549 O\n0.875417 0.194989 0.036621 O\n0.132505 0.973963 0.270193 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Al",
"Mo",
"As",
"O"
],
"chemical_system": "Al-As-Li-Mo-O",
"density": 4.099063966562173,
"density_atomic": 0.08851767991964382,
"volume": 248.5379194300117,
"volume_molar": 6.803319704568497,
"formula_full": "Li3 Al1 Mo2 As2 O14",
"formula_reduced": "Li3AlMo2(AsO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy_above_hull": 3.030784868181818,
"spacegroup": 2
},
{
"id": "jvasp-96441",
"created_at": "2022-09-04T14:36:08.758921Z",
"updated_at": "2022-09-04T14:36:08.758958Z",
"structure_string": "Na4 Li2 B10 P4 O28\n1.0\n7.429393 0.000000 -3.581858\n0.000000 9.215722 0.000000\n-0.004434 0.000000 8.389570\nNa Li B P O\n4 2 10 4 28\ndirect\n0.603289 0.250000 0.537186 Na\n0.396711 0.750000 0.462814 Na\n0.837799 0.250000 0.961554 Na\n0.162201 0.750000 0.038446 Na\n0.016208 0.250000 0.716732 Li\n0.983793 0.750000 0.283268 Li\n0.391103 0.750000 0.799627 B\n0.608898 0.250000 0.200372 B\n0.584259 0.750000 0.116223 B\n0.415742 0.250000 0.883776 B\n0.053363 0.750000 0.649077 B\n0.277096 0.250000 0.095496 B\n0.722905 0.750000 0.904504 B\n0.733540 0.750000 0.454763 B\n0.266460 0.250000 0.545237 B\n0.946637 0.250000 0.350923 B\n0.151284 0.056454 0.272181 P\n0.848716 0.556454 0.727819 P\n0.151284 0.443546 0.272181 P\n0.848716 0.943546 0.727819 P\n0.846196 0.106129 0.733023 O\n0.229084 0.750000 0.655564 O\n0.770916 0.250000 0.344436 O\n0.539826 0.750000 0.768572 O\n0.460174 0.250000 0.231427 O\n0.734147 0.750000 0.084399 O\n0.265853 0.250000 0.915601 O\n0.913311 0.750000 0.471101 O\n0.086689 0.250000 0.528899 O\n0.588261 0.750000 0.279639 O\n0.411739 0.250000 0.720361 O\n0.153804 0.606128 0.266976 O\n0.846196 0.393871 0.733023 O\n0.297846 0.117828 0.450855 O\n0.181454 0.117583 0.112663 O\n0.818546 0.617583 0.887336 O\n0.818546 0.882417 0.887336 O\n0.181454 0.382417 0.112663 O\n0.034910 0.617817 0.750479 O\n0.965090 0.117817 0.249521 O\n0.965090 0.382183 0.249521 O\n0.034910 0.882183 0.750479 O\n0.588562 0.250000 0.026134 O\n0.702154 0.617828 0.549145 O\n0.702154 0.882172 0.549145 O\n0.297846 0.382172 0.450855 O\n0.153804 0.893871 0.266976 O\n0.411438 0.750000 0.973866 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Na-O-P",
"density": 2.272299665682169,
"density_atomic": 0.08358522444264303,
"volume": 574.2641755175049,
"volume_molar": 7.204791038316168,
"formula_full": "Na4 Li2 B10 P4 O28",
"formula_reduced": "Na2LiB5(PO7)2",
"formula_anonymous": "AB2C2D5E14",
"energy_above_hull": 3.1577787881944444,
"spacegroup": 11
},
{
"id": "jvasp-85920",
"created_at": "2022-09-04T14:36:19.430202Z",
"updated_at": "2022-09-04T14:36:19.430230Z",
"structure_string": "K2 Na2 Nd2 Nb2 O10\n1.0\n5.769772 -0.000000 -0.000000\n0.000000 5.769772 -0.000000\n0.000000 0.000000 8.303905\nK Na Nd Nb O\n2 2 2 2 10\ndirect\n0.250000 0.750000 0.000000 K\n0.750000 0.250000 0.000000 K\n0.250000 0.250000 0.757842 Na\n0.750000 0.750000 0.242159 Na\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Nd\n0.250000 0.250000 0.255824 Nb\n0.750000 0.750000 0.744176 Nb\n0.981976 0.518023 0.671544 O\n0.518023 0.981976 0.671544 O\n0.250000 0.250000 0.030513 O\n0.481976 0.481976 0.328457 O\n0.981976 0.981976 0.671544 O\n0.750000 0.750000 0.969487 O\n0.518023 0.518023 0.671544 O\n0.018024 0.018024 0.328457 O\n0.481976 0.018024 0.328457 O\n0.018024 0.481976 0.328457 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"Na",
"Nd",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-Nd-O",
"density": 4.556024529824503,
"density_atomic": 0.06511376825427656,
"volume": 276.4392306356466,
"volume_molar": 9.248644213744267,
"formula_full": "K2 Na2 Nd2 Nb2 O10",
"formula_reduced": "KNaNdNbO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 1.9927872666666668,
"spacegroup": 129
},
{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"Pb",
"O"
],
"chemical_system": "Ca-Mn-O-Pb-Si",
"density": 5.664459981437806,
"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy_above_hull": 2.5257317477434964,
"spacegroup": 174
},
{
"id": "jvasp-94834",
"created_at": "2022-09-04T14:35:47.747006Z",
"updated_at": "2022-09-04T14:35:47.747033Z",
"structure_string": "Ba1 Zn1 B1 O3 F1\n1.0\n0.000000 0.000000 -4.335599\n-2.549185 -4.415312 0.000000\n-2.549168 4.415302 0.000000\nBa Zn B O F\n1 1 1 3 1\ndirect\n0.500000 0.666676 0.333337 Ba\n0.000000 0.333345 0.666671 Zn\n0.000000 0.000007 0.000006 B\n0.000000 0.975017 0.258133 O\n0.000000 0.741882 0.716889 O\n0.000000 0.283122 0.024991 O\n0.500000 0.333354 0.666676 F\n",
"nsites": 7,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-O-Zn",
"density": 4.7731991315084485,
"density_atomic": 0.07172294684055398,
"volume": 97.5977746084747,
"volume_molar": 8.396393379356978,
"formula_full": "Ba1 Zn1 B1 O3 F1",
"formula_reduced": "BaZnBO3F",
"formula_anonymous": "ABCDE3",
"energy_above_hull": 1.1937342479761903,
"spacegroup": 174
},
{
"id": "jvasp-98262",
"created_at": "2022-09-04T14:35:52.126431Z",
"updated_at": "2022-09-04T14:35:52.126452Z",
"structure_string": "Ba4 Tl2 Cu2 Hg1 O10\n1.0\n3.877537 -0.000000 -0.353030\n-0.032141 3.877404 -0.353030\n0.026976 0.027200 21.767455\nBa Tl Cu Hg O\n4 2 2 1 10\ndirect\n0.341826 0.341825 0.683650 Ba\n0.568382 0.568380 0.136762 Ba\n0.431621 0.431619 0.863238 Ba\n0.658176 0.658174 0.316350 Ba\n0.223567 0.223566 0.447133 Tl\n0.776435 0.776433 0.552868 Tl\n0.113623 0.113622 0.227245 Cu\n0.886380 0.886377 0.772756 Cu\n0.000000 0.000000 0.000000 Hg\n0.272100 0.272099 0.544199 O\n0.387271 0.887269 0.774540 O\n0.112731 0.612730 0.225460 O\n0.823811 0.823809 0.647619 O\n0.887272 0.387270 0.774540 O\n0.727902 0.727900 0.455801 O\n0.953316 0.953313 0.906628 O\n0.176191 0.176190 0.352381 O\n0.046686 0.046686 0.093372 O\n0.612731 0.112730 0.225460 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Tl",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Cu-Hg-O-Tl",
"density": 7.333967967172406,
"density_atomic": 0.05804303739629901,
"volume": 327.34331027982165,
"volume_molar": 10.37530258604969,
"formula_full": "Ba4 Tl2 Cu2 Hg1 O10",
"formula_reduced": "Ba4Tl2Cu2HgO10",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 1.1931489252631582,
"spacegroup": 139
},
{
"id": "jvasp-96827",
"created_at": "2022-09-04T14:36:22.384017Z",
"updated_at": "2022-09-04T14:36:22.384044Z",
"structure_string": "Sr4 Ni2 Se4 Cl4 O12\n1.0\n5.377904 0.000000 -0.267356\n0.000000 6.447730 0.000000\n-0.076511 0.000000 12.153205\nSr Ni Se Cl O\n4 2 4 4 12\ndirect\n0.485394 0.802718 0.265248 Sr\n0.514605 0.197282 0.734752 Sr\n0.014605 0.302718 0.234752 Sr\n0.985394 0.697282 0.765248 Sr\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.507818 0.261247 0.429821 Se\n0.007818 0.238753 0.929821 Se\n0.992181 0.761247 0.070179 Se\n0.492182 0.738753 0.570179 Se\n0.952544 0.676932 0.397511 Cl\n0.047456 0.323068 0.602489 Cl\n0.452544 0.823068 0.897512 Cl\n0.547455 0.176932 0.102488 Cl\n0.243186 0.874882 0.621829 O\n0.256814 0.374882 0.878171 O\n0.279110 0.073686 0.395657 O\n0.937950 0.068006 0.825926 O\n0.743186 0.625118 0.121829 O\n0.779110 0.426314 0.895657 O\n0.562049 0.568006 0.674074 O\n0.437950 0.431994 0.325926 O\n0.062050 0.931994 0.174074 O\n0.220890 0.573686 0.104343 O\n0.756813 0.125118 0.378171 O\n0.720890 0.926314 0.604343 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ni",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Ni-O-Se-Sr",
"density": 4.404801784102171,
"density_atomic": 0.06171611513438992,
"volume": 421.283808019732,
"volume_molar": 9.75780919924478,
"formula_full": "Sr4 Ni2 Se4 Cl4 O12",
"formula_reduced": "Sr2NiSe2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy_above_hull": 1.5064446837179486,
"spacegroup": 14
},
{
"id": "jvasp-98068",
"created_at": "2022-09-04T14:35:50.734251Z",
"updated_at": "2022-09-04T14:35:50.734276Z",
"structure_string": "Ti3 H24 C12 N3 O30\n1.0\n8.939816 0.000000 0.000000\n-4.469908 7.742107 -0.000000\n-0.000000 -0.000000 10.697885\nTi H C N O\n3 24 12 3 30\ndirect\n-0.000000 0.500000 0.833333 Ti\n0.500000 0.500000 0.166667 Ti\n0.500000 0.000000 0.500000 Ti\n0.079895 0.974562 0.888904 H\n0.897808 0.263302 0.346523 H\n0.736698 0.634506 0.679857 H\n0.920105 0.894666 0.777764 H\n0.263302 0.897808 0.986811 H\n0.263302 0.365495 0.679857 H\n0.974562 0.894666 0.222237 H\n0.025439 0.920105 0.444430 H\n0.079895 0.105334 0.777764 H\n0.634506 0.736698 0.653477 H\n0.736698 0.102192 0.986811 H\n0.634506 0.897808 0.013189 H\n0.102192 0.736698 0.346523 H\n0.025439 0.105334 0.222237 H\n0.102192 0.365495 0.320144 H\n0.894666 0.920105 0.555571 H\n0.105334 0.025439 0.111096 H\n0.974562 0.079895 0.444430 H\n0.920105 0.025439 0.888904 H\n0.365495 0.102192 0.013189 H\n0.365495 0.263302 0.653477 H\n0.105334 0.079895 0.555571 H\n0.897808 0.634506 0.320144 H\n0.894666 0.974562 0.111096 H\n0.213978 0.427955 0.000000 C\n0.310078 0.689923 0.666667 C\n0.786023 0.572045 0.000000 C\n0.689923 0.379845 0.000000 C\n0.213978 0.786023 0.666667 C\n0.620155 0.310078 0.333333 C\n0.379845 0.689923 0.333333 C\n0.786023 0.213978 0.666667 C\n0.572045 0.786023 0.333333 C\n0.310078 0.620155 0.000000 C\n0.427955 0.213978 0.333333 C\n0.689923 0.310078 0.666667 C\n0.000000 0.000000 0.833333 N\n0.000000 0.000000 0.166667 N\n0.000000 0.000000 0.500000 N\n0.749461 0.749461 0.666667 O\n0.453308 0.761692 0.608076 O\n-0.000000 0.250539 0.333333 O\n0.250540 0.000000 0.000000 O\n0.927642 0.280877 0.726510 O\n0.238308 0.546692 0.725257 O\n0.719124 0.072359 0.606824 O\n0.238308 0.691617 0.941411 O\n0.691617 0.453308 0.274743 O\n0.250540 0.250539 0.666667 O\n0.072359 0.353236 0.940158 O\n0.546692 0.308384 0.058590 O\n0.353236 0.280877 0.273491 O\n0.353236 0.072359 0.393176 O\n0.761692 0.453308 0.725257 O\n0.280877 0.927641 0.606824 O\n0.646765 0.719124 0.273491 O\n0.927642 0.646765 0.940158 O\n0.749461 0.000000 0.000000 O\n0.453309 0.691617 0.058590 O\n0.719124 0.646765 0.059842 O\n0.761692 0.308384 0.941411 O\n0.308384 0.546692 0.274743 O\n-0.000000 0.749461 0.333333 O\n0.072359 0.719124 0.726510 O\n0.546692 0.238308 0.608076 O\n0.691617 0.238308 0.391924 O\n0.308384 0.761692 0.391924 O\n0.280877 0.353236 0.059842 O\n0.646765 0.927641 0.393176 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ti",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ti",
"density": 1.87020358672584,
"density_atomic": 0.09724041911265233,
"volume": 740.4328432252901,
"volume_molar": 6.193042785041264,
"formula_full": "Ti3 H24 C12 N3 O30",
"formula_reduced": "TiH8C4NO10",
"formula_anonymous": "ABC4D8E10",
"energy_above_hull": 4.085421107638889,
"spacegroup": 181
}
]
}