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{
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"results": [
{
"id": "jvasp-119395",
"created_at": "2022-09-04T14:38:51.109790Z",
"updated_at": "2022-09-04T14:38:51.109822Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n4.944561 0.055108 2.774325\n1.625868 4.669932 2.774325\n0.023302 0.016757 5.666905\nLi Co O F\n2 4 7 1\ndirect\n0.500179 0.500178 -0.003495 Li\n0.883911 0.883912 0.867341 Li\n0.114621 0.114621 0.134326 Co\n0.492981 0.003000 0.492117 Co\n0.003000 0.492981 0.492117 Co\n0.501669 0.501669 0.506056 Co\n0.737143 0.737143 0.287016 O\n0.752575 0.290544 0.713629 O\n0.290543 0.752575 0.713629 O\n0.717238 0.248018 0.282913 O\n0.250732 0.250732 0.271852 O\n0.248018 0.717238 0.282913 O\n0.259974 0.259975 0.720900 O\n0.746829 0.746829 0.739256 F\n",
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"formula_full": "Li2 Co4 O7 F1",
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{
"id": "jvasp-117204",
"created_at": "2022-09-04T14:38:51.472323Z",
"updated_at": "2022-09-04T14:38:51.472342Z",
"structure_string": "Lu1 Ti1 Fe11 C1\n1.0\n4.389552 0.000000 -1.752516\n2.207105 5.966694 -0.845375\n0.017636 0.004025 6.417716\nLu Ti Fe C\n1 1 11 1\ndirect\n0.008418 0.991581 0.008417 Lu\n0.631851 0.368148 0.631851 Ti\n0.724654 0.775345 0.224653 Fe\n0.277117 0.222883 0.777117 Fe\n0.498223 0.781321 0.777768 Fe\n0.498222 0.222232 0.218677 Fe\n0.501416 0.997268 0.500431 Fe\n0.001746 0.997268 0.500431 Fe\n0.501416 0.499568 0.002730 Fe\n0.001746 0.499568 0.002731 Fe\n0.353401 0.646598 0.353401 Fe\n0.000286 0.356376 0.356948 Fe\n0.000286 0.643051 0.643623 Fe\n0.501216 0.998783 0.001215 C\n",
"nsites": 14,
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"elements": [
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"Ti",
"Fe",
"C"
],
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"density": 8.379521078253427,
"density_atomic": 0.08319916926849034,
"volume": 168.27091091283478,
"volume_molar": 7.238222223789364,
"formula_full": "Lu1 Ti1 Fe11 C1",
"formula_reduced": "LuTiFe11C",
"formula_anonymous": "ABCD11",
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"spacegroup": 44
},
{
"id": "jvasp-119642",
"created_at": "2022-09-04T14:38:52.090522Z",
"updated_at": "2022-09-04T14:38:52.090550Z",
"structure_string": "Zr2 V2 Cu2 S8\n1.0\n6.265306 -0.011807 -3.511659\n-2.140657 5.858715 -3.560758\n0.028583 0.011807 7.182270\nZr V Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.382785 0.632786 0.750000 Cu\n0.617215 0.367215 0.250000 Cu\n0.244017 0.745146 0.001128 S\n0.244017 0.242890 0.498872 S\n0.224555 0.745855 0.478701 S\n0.767153 0.745855 0.021299 S\n0.755983 0.254855 -0.001128 S\n0.755983 0.757111 0.501128 S\n0.775445 0.254146 0.521299 S\n0.232846 0.254146 0.978701 S\n",
"nsites": 14,
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"elements": [
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"V",
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"S"
],
"chemical_system": "Cu-S-V-Zr",
"density": 4.195001549124214,
"density_atomic": 0.05295069452986878,
"volume": 264.396909696865,
"volume_molar": 11.373110047882356,
"formula_full": "Zr2 V2 Cu2 S8",
"formula_reduced": "ZrVCuS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-120727",
"created_at": "2022-09-04T14:38:53.619593Z",
"updated_at": "2022-09-04T14:38:53.619626Z",
"structure_string": "K1 La2 Ag3 Te8\n1.0\n4.459547 0.000000 0.000000\n0.000000 4.459547 0.000000\n0.000000 0.000000 21.383240\nK La Ag Te\n1 2 3 8\ndirect\n0.000000 0.000000 0.737237 K\n0.000000 0.000000 0.197999 La\n0.500000 0.500000 -0.002231 La\n-0.000000 0.500000 0.584207 Ag\n0.500000 0.000000 0.584207 Ag\n0.500000 0.500000 0.495586 Ag\n0.500000 0.500000 0.670292 Te\n0.500000 0.000000 0.319962 Te\n0.500000 0.000000 0.875577 Te\n-0.000000 0.500000 0.319962 Te\n0.000000 0.000000 0.039902 Te\n0.500000 0.500000 0.154317 Te\n-0.000000 0.500000 0.875577 Te\n0.000000 0.000000 0.487343 Te\n",
"nsites": 14,
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"elements": [
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"La",
"Ag",
"Te"
],
"chemical_system": "Ag-K-La-Te",
"density": 6.487028102864186,
"density_atomic": 0.03292100119278719,
"volume": 425.2604566311708,
"volume_molar": 18.29270235353419,
"formula_full": "K1 La2 Ag3 Te8",
"formula_reduced": "KLa2Ag3Te8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 0.7666394223809525,
"spacegroup": 99
},
{
"id": "jvasp-119744",
"created_at": "2022-09-04T14:38:53.703512Z",
"updated_at": "2022-09-04T14:38:53.703531Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n4.921234 -0.028668 0.635872\n3.217800 3.723591 0.635872\n-0.028453 -0.012917 6.273904\nLi Ni O F\n4 3 6 1\ndirect\n0.424555 0.424553 0.711701 Li\n0.719087 0.719085 0.856832 Li\n0.280914 0.280913 0.143167 Li\n0.575446 0.575445 0.288298 Li\n0.142658 0.142656 0.571890 Ni\n0.000000 0.000000 0.000000 Ni\n0.857343 0.857342 0.428109 Ni\n0.195934 0.195932 0.854374 O\n0.658131 0.658130 0.561043 O\n0.941355 0.941353 0.703697 O\n0.804067 0.804067 0.145625 O\n0.341870 0.341869 0.438956 O\n0.058646 0.058646 0.296302 O\n0.500000 0.500000 -0.000000 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.578869325513142,
"density_atomic": 0.12107814121149472,
"volume": 115.62780746315991,
"volume_molar": 4.973763802238053,
"formula_full": "Li4 Ni3 O6 F1",
"formula_reduced": "Li4Ni3O6F",
"formula_anonymous": "AB3C4D6",
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"spacegroup": 12
},
{
"id": "jvasp-119410",
"created_at": "2022-09-04T14:38:50.835470Z",
"updated_at": "2022-09-04T14:38:50.835505Z",
"structure_string": "La4 H10\n1.0\n5.097551 -0.009250 -4.645973\n-1.000239 4.998463 -4.645973\n0.007596 0.009250 6.897103\nLa H\n4 10\ndirect\n0.504575 0.004574 0.500000 La\n0.245426 0.245426 -0.000000 La\n0.995426 0.495425 0.500000 La\n0.754574 0.754574 -0.000000 La\n0.605224 0.625000 0.480224 H\n0.144776 0.125000 0.519776 H\n0.605225 0.125000 0.980225 H\n0.144775 0.625000 0.019775 H\n0.375000 0.394775 0.519776 H\n0.875000 0.855224 0.480224 H\n0.875000 0.394775 0.019776 H\n0.375000 0.855224 0.980224 H\n0.750000 0.250000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 14,
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"elements": [
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"H"
],
"chemical_system": "H-La",
"density": 5.333911802111097,
"density_atomic": 0.07949459608571921,
"volume": 176.11259996722,
"volume_molar": 7.5755347615155015,
"formula_full": "La4 H10",
"formula_reduced": "La2H5",
"formula_anonymous": "A2B5",
"energy_above_hull": 2.611008571428572,
"spacegroup": 141
},
{
"id": "jvasp-119143",
"created_at": "2022-09-04T14:38:51.324887Z",
"updated_at": "2022-09-04T14:38:51.324914Z",
"structure_string": "Sr3 Nd1 Mn2 O8\n1.0\n6.753506 -0.037717 0.000000\n-4.527853 5.010968 0.000000\n-0.000000 -0.000000 5.448675\nSr Nd Mn O\n3 1 2 8\ndirect\n0.643930 0.356070 -0.000000 Sr\n0.358560 0.641440 -0.000000 Sr\n0.855503 0.144497 0.500000 Sr\n0.137552 0.862448 0.500000 Nd\n0.498644 0.501356 0.500000 Mn\n0.998403 0.001596 -0.000000 Mn\n0.843120 0.156880 -0.000000 O\n0.331291 0.668710 0.500000 O\n0.658541 0.341459 0.500000 O\n0.160139 0.839862 -0.000000 O\n0.249565 0.242406 0.255572 O\n0.757595 0.750435 0.744429 O\n0.249565 0.242406 0.744429 O\n0.757595 0.750435 0.255572 O\n",
"nsites": 14,
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"elements": [
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"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O-Sr",
"density": 5.837758974004189,
"density_atomic": 0.0763103364903339,
"volume": 183.46138470734374,
"volume_molar": 7.891644876658111,
"formula_full": "Sr3 Nd1 Mn2 O8",
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"spacegroup": 38
},
{
"id": "jvasp-119326",
"created_at": "2022-09-04T14:38:49.472550Z",
"updated_at": "2022-09-04T14:38:49.472578Z",
"structure_string": "Li2 Mn2 F10\n1.0\n5.143933 0.079455 -0.461054\n2.487096 4.622735 1.540519\n-0.010758 -0.088188 7.001369\nLi Mn F\n2 2 10\ndirect\n0.314833 0.297441 0.767203 Li\n0.685168 0.702557 0.232798 Li\n-0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.137674 0.010718 0.256316 F\n0.216663 0.163234 0.562404 F\n0.025789 0.653664 0.126328 F\n0.313162 0.643730 0.629652 F\n0.616304 0.174202 0.013004 F\n0.862327 0.989280 0.743685 F\n0.383697 0.825796 0.986997 F\n0.686839 0.356268 0.370350 F\n0.974212 0.346334 0.873674 F\n0.783338 0.836764 0.437597 F\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
"chemical_system": "F-Li-Mn",
"density": 3.140748701086163,
"density_atomic": 0.08439938800047402,
"volume": 165.87798006214655,
"volume_molar": 7.135289606562286,
"formula_full": "Li2 Mn2 F10",
"formula_reduced": "LiMnF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.3082069505541869,
"spacegroup": 2
},
{
"id": "jvasp-111852",
"created_at": "2022-09-04T14:38:53.638659Z",
"updated_at": "2022-09-04T14:38:53.638694Z",
"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
"nsites": 14,
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],
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"density": 3.983373870522438,
"density_atomic": 0.04538315815589415,
"volume": 308.4844812233885,
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"formula_full": "Dy2 Mg2 Mn2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 15
},
{
"id": "jvasp-117207",
"created_at": "2022-09-04T14:38:49.378002Z",
"updated_at": "2022-09-04T14:38:49.378027Z",
"structure_string": "Lu2 Cu6 S6\n1.0\n3.834257 -0.000000 0.000000\n-1.917129 3.320564 0.000000\n-0.000000 0.000000 19.005493\nLu Cu S\n2 6 6\ndirect\n0.000000 -0.000000 0.172029 Lu\n0.000000 -0.000000 0.827971 Lu\n0.666667 0.333333 0.954862 Cu\n0.666667 0.333333 0.561904 Cu\n0.666667 0.333333 0.298644 Cu\n0.333333 0.666666 0.045137 Cu\n0.333333 0.666666 0.701356 Cu\n0.333333 0.666666 0.438096 Cu\n0.666667 0.333333 0.084537 S\n0.666667 0.333333 0.750674 S\n0.666667 0.333333 0.416531 S\n0.333333 0.666666 0.915463 S\n0.333333 0.666666 0.583469 S\n0.333333 0.666666 0.249325 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.338125112826772,
"density_atomic": 0.0578569881290318,
"volume": 241.97595576142692,
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"formula_full": "Lu2 Cu6 S6",
"formula_reduced": "Lu(CuS)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.8267410142857143,
"spacegroup": 164
},
{
"id": "jvasp-119494",
"created_at": "2022-09-04T14:38:51.524012Z",
"updated_at": "2022-09-04T14:38:51.524034Z",
"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n5.329562 0.010721 -2.959745\n-1.498484 4.753161 -3.510902\n-0.032176 -0.010721 6.096169\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379459 0.379458 0.000000 Li\n0.132460 0.632460 0.500000 Cu\n0.749838 0.026299 0.276461 Ru\n0.749838 0.473377 0.723540 Ru\n0.752175 0.999191 0.752985 Rh\n0.246207 0.999191 0.247016 Rh\n0.988218 0.767327 0.220891 O\n0.546437 0.767328 0.779111 O\n0.977764 0.735785 0.758023 O\n0.977764 0.219742 0.241979 O\n0.476760 0.230258 0.246502 O\n0.983757 0.230258 0.753499 O\n0.519660 0.253983 0.734323 O\n0.519661 0.785337 0.265678 O\n",
"nsites": 14,
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"elements": [
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"Ru",
"Rh",
"O"
],
"chemical_system": "Cu-Li-O-Rh-Ru",
"density": 6.546306854538033,
"density_atomic": 0.09101067337627025,
"volume": 153.82811137018027,
"volume_molar": 6.616960996544158,
"formula_full": "Li1 Cu1 Ru2 Rh2 O8",
"formula_reduced": "LiCuRu2(RhO4)2",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 44
},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
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],
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"density": 3.55191456032565,
"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
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"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
}
]
}