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{
"id": "jvasp-113691",
"created_at": "2022-09-04T14:38:48.724078Z",
"updated_at": "2022-09-04T14:38:48.724092Z",
"structure_string": "Al1 Sb1 O2\n1.0\n2.842382 0.000000 0.000000\n0.000000 2.842382 0.000000\n0.000000 0.000000 6.738944\nAl Sb O\n1 1 2\ndirect\n0.499999 0.499999 0.579510 Al\n0.000000 0.000000 0.073062 Sb\n0.000000 0.000000 0.521222 O\n0.499999 0.499999 0.836204 O\n",
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"volume": 54.44484125762955,
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{
"id": "jvasp-30671",
"created_at": "2022-09-04T14:37:08.105398Z",
"updated_at": "2022-09-04T14:37:08.105425Z",
"structure_string": "Al6 Sb6 O18\n1.0\n5.672394 0.000000 0.000000\n-2.836197 4.912437 -0.000000\n0.000000 0.000000 13.070217\nAl Sb O\n6 6 18\ndirect\n0.666666 0.333333 0.265575 Al\n0.333333 0.666667 0.765576 Al\n0.666666 0.333333 0.765576 Al\n0.333333 0.666667 0.265575 Al\n0.000000 0.000000 0.729920 Al\n0.000000 0.000000 0.229920 Al\n0.297261 0.000000 0.984114 Sb\n0.297261 0.297262 0.484114 Sb\n-0.000000 0.702739 0.484114 Sb\n0.702738 0.702739 0.984114 Sb\n0.702738 0.000000 0.484114 Sb\n-0.000000 0.297262 0.984114 Sb\n-0.000000 0.473094 0.851717 O\n-0.000000 0.315778 0.195578 O\n-0.000000 0.684223 0.695578 O\n0.315777 0.315778 0.695578 O\n0.315778 0.000000 0.195578 O\n0.526906 0.000000 0.351717 O\n0.526906 0.526907 0.851717 O\n-0.000000 0.526907 0.351717 O\n0.666666 0.333333 0.527727 O\n0.473093 0.000000 0.851717 O\n0.000000 0.000000 0.364249 O\n0.000000 0.000000 0.864249 O\n0.333333 0.666667 0.027727 O\n0.684222 0.684223 0.195578 O\n0.333333 0.666667 0.527727 O\n0.666666 0.333333 0.027727 O\n0.473093 0.473094 0.351717 O\n0.684222 0.000000 0.695578 O\n",
"nsites": 30,
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"volume": 364.20523237116805,
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"formula_full": "Al6 Sb6 O18",
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"spacegroup": 185
},
{
"id": "jvasp-113692",
"created_at": "2022-09-04T14:38:48.795763Z",
"updated_at": "2022-09-04T14:38:48.795797Z",
"structure_string": "Al1 Sb1 O3\n1.0\n3.747770 -0.000000 0.000000\n-0.000000 3.747770 0.000000\n-0.000000 -0.000000 3.747770\nAl Sb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 6.206151829626353,
"density_atomic": 0.09498416581930236,
"volume": 52.640352809035434,
"volume_molar": 6.340152285441456,
"formula_full": "Al1 Sb1 O3",
"formula_reduced": "AlSbO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.81985188,
"spacegroup": 221
},
{
"id": "jvasp-17341",
"created_at": "2022-09-04T14:36:06.601910Z",
"updated_at": "2022-09-04T14:36:06.601932Z",
"structure_string": "Al1 Sb1 O3\n1.0\n4.058646 -0.000000 0.000000\n-0.000000 4.058646 -0.000000\n0.000000 -0.000000 4.058646\nAl Sb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500001 0.500001 0.500001 Sb\n0.000000 0.500001 0.500001 O\n0.500001 0.000000 0.500001 O\n0.500001 0.500001 0.000000 O\n",
"nsites": 5,
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"elements": [
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"density": 4.886497350714549,
"density_atomic": 0.07478706409021199,
"volume": 66.85648194410659,
"volume_molar": 8.052382899716166,
"formula_full": "Al1 Sb1 O3",
"formula_reduced": "AlSbO3",
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"spacegroup": 221
},
{
"id": "jvasp-11344",
"created_at": "2022-09-04T14:37:19.249282Z",
"updated_at": "2022-09-04T14:37:19.249307Z",
"structure_string": "Al2 Sb2 O6\n1.0\n1.756026 -3.041527 0.000000\n1.756026 3.041527 -0.000000\n-0.000000 -0.000000 12.672912\nAl Sb O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666668 0.333334 0.750000 Sb\n0.333334 0.666668 0.250000 Sb\n0.333334 0.666668 0.434874 O\n0.666668 0.333334 0.934874 O\n0.666668 0.333334 0.565126 O\n0.333334 0.666668 0.065126 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07387048785954045,
"volume": 135.37205844659235,
"volume_molar": 8.152295909363263,
"formula_full": "Al2 Sb2 O6",
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"spacegroup": 194
},
{
"id": "jvasp-53148",
"created_at": "2022-09-04T14:37:31.751516Z",
"updated_at": "2022-09-04T14:37:31.751537Z",
"structure_string": "Al1 Sb1 O4\n1.0\n3.054517 0.000000 0.000000\n0.000000 4.541608 -0.056774\n0.000000 -0.056774 4.541608\nAl Sb O\n1 1 4\ndirect\n0.500000 0.500001 0.500001 Al\n0.000000 0.000000 0.000000 Sb\n0.000000 0.688347 0.688347 O\n0.500000 0.202582 0.797419 O\n0.500000 0.797419 0.202582 O\n0.000000 0.311655 0.311655 O\n",
"nsites": 6,
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"volume": 62.99324281307601,
"volume_molar": 6.322569585820035,
"formula_full": "Al1 Sb1 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-25872",
"created_at": "2022-09-04T14:38:15.664449Z",
"updated_at": "2022-09-04T14:38:15.664471Z",
"structure_string": "Al2 S2 Cl6 O4\n1.0\n6.127764 0.082250 0.044033\n-2.417242 6.812268 -0.116792\n-2.086350 -1.370545 7.341605\nAl S Cl O\n2 2 6 4\ndirect\n0.720386 0.199516 0.844922 Al\n0.279614 0.800484 0.155079 Al\n0.376835 0.748238 0.760836 S\n0.623165 0.251761 0.239164 S\n0.900189 0.722811 0.088615 Cl\n0.063433 0.801359 0.618696 Cl\n0.099810 0.277188 0.911385 Cl\n0.444017 0.657290 0.346931 Cl\n0.936567 0.198640 0.381305 Cl\n0.555983 0.342709 0.653069 Cl\n0.581431 0.932478 0.758601 O\n0.633363 0.231057 0.046223 O\n0.366637 0.768943 0.953778 O\n0.418569 0.067522 0.241400 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-O-S",
"density": 2.1303662341497955,
"density_atomic": 0.04549320343957384,
"volume": 307.7382760832713,
"volume_molar": 13.237451541522866,
"formula_full": "Al2 S2 Cl6 O4",
"formula_reduced": "AlSCl3O2",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.214417428928572,
"spacegroup": 2
},
{
"id": "jvasp-26735",
"created_at": "2022-09-04T14:38:29.080775Z",
"updated_at": "2022-09-04T14:38:29.080796Z",
"structure_string": "Al2 S2 Cl14\n1.0\n0.000000 6.577717 -0.111652\n6.256506 0.000000 0.000000\n0.000000 -2.806451 -11.883786\nAl S Cl\n2 2 14\ndirect\n0.540727 0.495698 0.145811 Al\n0.540727 0.504303 0.645811 Al\n0.882893 0.084938 0.305726 S\n0.882893 0.915062 0.805726 S\n0.815606 0.879244 0.421703 Cl\n0.517631 0.623673 0.809006 Cl\n0.852693 0.575638 0.623373 Cl\n0.502462 0.838273 0.136314 Cl\n0.852693 0.424362 0.123373 Cl\n0.502462 0.161728 0.636314 Cl\n0.106791 0.926392 0.245483 Cl\n0.517631 0.376328 0.309006 Cl\n0.057856 0.305321 0.405952 Cl\n0.315045 0.336795 0.018734 Cl\n0.815606 0.120757 0.921703 Cl\n0.057856 0.694679 0.905952 Cl\n0.315045 0.663206 0.518734 Cl\n0.106792 0.073609 0.745484 Cl\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Cl-S",
"density": 2.077905479127682,
"density_atomic": 0.03665837376462161,
"volume": 491.02014496266344,
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"formula_full": "Al2 S2 Cl14",
"formula_reduced": "AlSCl7",
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"spacegroup": 7
},
{
"id": "jvasp-123640",
"created_at": "2022-09-04T14:38:55.094929Z",
"updated_at": "2022-09-04T14:38:55.094946Z",
"structure_string": "Al1 Se2\n1.0\n1.982696 -3.269382 -0.347936\n1.840021 3.187009 -0.000000\n-0.472872 0.273013 5.443576\nAl Se\n1 2\ndirect\n0.000000 0.333341 0.166667 Al\n0.742560 0.704610 0.420453 Se\n0.257442 -0.037950 0.912880 Se\n",
"nsites": 3,
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"elements": [
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"density": 4.620894081310615,
"density_atomic": 0.045149988715648355,
"volume": 66.44519933091904,
"volume_molar": 13.338078106568409,
"formula_full": "Al1 Se2",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-95088",
"created_at": "2022-09-04T14:36:05.020297Z",
"updated_at": "2022-09-04T14:36:05.020322Z",
"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
"nsites": 24,
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"elements": [
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"N"
],
"chemical_system": "Al-Br-N-Se",
"density": 3.559508440951433,
"density_atomic": 0.03576018459866326,
"volume": 671.1374750816342,
"volume_molar": 16.84035143438581,
"formula_full": "Al4 Se4 Br12 N4",
"formula_reduced": "AlSeBr3N",
"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "jvasp-5656",
"created_at": "2022-09-04T14:38:05.058526Z",
"updated_at": "2022-09-04T14:38:05.058543Z",
"structure_string": "Al2 Se2 Br14\n1.0\n0.000000 7.137400 -0.291843\n6.668313 0.000000 0.000000\n0.000000 -3.368523 -12.581101\nAl Se Br\n2 2 14\ndirect\n0.678844 0.000029 0.341354 Al\n0.678844 -0.000029 0.841354 Al\n0.007258 0.597871 0.491164 Se\n0.007258 0.402129 0.991164 Se\n0.451670 0.832305 0.215817 Br\n0.451670 0.167695 0.715817 Br\n0.638736 0.344185 0.327845 Br\n0.638736 0.655815 0.827845 Br\n0.663516 0.874517 0.506249 Br\n0.663516 0.125482 0.006249 Br\n-0.014501 0.072791 0.814777 Br\n0.950548 0.624427 0.123257 Br\n0.206427 0.836244 0.601056 Br\n0.206427 0.163756 0.101056 Br\n0.252801 0.425774 0.428582 Br\n0.950549 0.375573 0.623257 Br\n0.252801 0.574226 0.928582 Br\n-0.014501 0.927208 0.314777 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Br-Se",
"density": 3.649835597811827,
"density_atomic": 0.029735077600664992,
"volume": 605.3456541037394,
"volume_molar": 20.252648541483282,
"formula_full": "Al2 Se2 Br14",
"formula_reduced": "AlSeBr7",
"formula_anonymous": "ABC7",
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"spacegroup": 7
},
{
"id": "jvasp-85754",
"created_at": "2022-09-04T14:35:59.260376Z",
"updated_at": "2022-09-04T14:35:59.260400Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n6.272476 -0.022876 1.496909\n0.875423 8.128366 0.501073\n0.222430 -0.055909 9.742015\nAl Se Cl\n2 2 14\ndirect\n0.184324 0.974619 0.513887 Al\n0.477045 0.406389 0.943675 Al\n0.867265 0.370227 0.306571 Se\n0.010804 0.003867 0.979345 Se\n0.656414 0.175800 0.870384 Cl\n0.777243 0.010026 0.192949 Cl\n0.289796 0.892143 0.052742 Cl\n0.933643 0.781172 0.894718 Cl\n-0.067915 0.516550 0.724047 Cl\n-0.025140 0.597589 0.341519 Cl\n0.480441 0.588809 0.772898 Cl\n0.553239 0.509994 0.120135 Cl\n0.626870 0.336042 0.499296 Cl\n0.258423 0.171159 0.349676 Cl\n0.396792 0.762875 0.434464 Cl\n0.853673 0.937087 0.551681 Cl\n0.136913 0.356084 0.012860 Cl\n0.266971 0.069766 0.697356 Cl\n",
"nsites": 18,
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"elements": [
"Al",
"Se",
"Cl"
],
"chemical_system": "Al-Cl-Se",
"density": 2.379265597957339,
"density_atomic": 0.03641623411057772,
"volume": 494.285047304537,
"volume_molar": 16.536967391284335,
"formula_full": "Al2 Se2 Cl14",
"formula_reduced": "AlSeCl7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.4086994043518519,
"spacegroup": 1
}
]
}