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{
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{
"id": "jvasp-116750",
"created_at": "2022-09-04T14:38:44.347156Z",
"updated_at": "2022-09-04T14:38:44.347178Z",
"structure_string": "Sr2 Al1 Tl1 Co2 O7\n1.0\n3.682193 0.065387 -0.264096\n-0.112015 3.681661 0.255976\n0.181497 -0.144245 12.114540\nSr Al Tl Co O\n2 1 1 2 7\ndirect\n0.464398 0.535868 0.796568 Sr\n0.544015 0.455794 0.217981 Sr\n0.446678 0.553180 0.511497 Al\n0.003650 0.996415 0.004529 Tl\n0.935380 0.064859 0.629997 Co\n0.062638 0.937061 0.368670 Co\n0.428054 0.079952 0.592431 O\n0.920353 0.572244 0.592377 O\n0.574835 0.883523 0.394314 O\n0.116183 0.424824 0.394329 O\n0.963181 0.037077 0.792689 O\n0.040155 0.959661 0.202393 O\n0.500490 0.499552 0.002230 O\n",
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{
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"structure_string": "Sr2 Al1 Sb1 O6\n1.0\n4.794082 -0.000000 2.767864\n1.598027 4.519904 2.767864\n-0.000000 0.000000 5.535729\nSr Al Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.749999 Sr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Sb\n0.754487 0.245513 0.245512 O\n0.245513 0.754487 0.754487 O\n0.245513 0.754487 0.245512 O\n0.754487 0.245513 0.754487 O\n0.245513 0.245513 0.754487 O\n0.754488 0.754487 0.245512 O\n",
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"elements": [
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],
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"density": 5.81388028585864,
"density_atomic": 0.0833662967441623,
"volume": 119.95255145719602,
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"formula_full": "Sr2 Al1 Sb1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-104929",
"created_at": "2022-09-04T14:36:53.807843Z",
"updated_at": "2022-09-04T14:36:53.807873Z",
"structure_string": "Sr2 Al1 In3\n1.0\n4.986400 0.000000 0.000000\n-2.493200 4.318349 0.000000\n-0.000000 -0.000000 8.015232\nSr Al In\n2 1 3\ndirect\n0.000000 0.000000 0.746085 Sr\n0.000000 0.000000 0.251418 Sr\n0.333333 0.666667 0.547037 Al\n0.666667 0.333333 0.464128 In\n0.666667 0.333333 0.045092 In\n0.333333 0.666667 0.946240 In\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.034764044792429616,
"volume": 172.59211452018923,
"volume_molar": 17.322900128443653,
"formula_full": "Sr2 Al1 In3",
"formula_reduced": "Sr2AlIn3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 156
},
{
"id": "jvasp-108075",
"created_at": "2022-09-04T14:38:28.486943Z",
"updated_at": "2022-09-04T14:38:28.486975Z",
"structure_string": "Sr2 Al1 Ga3\n1.0\n4.373821 -0.000000 0.000000\n-2.186910 3.787840 0.000000\n-0.000000 -0.000000 9.505570\nSr Al Ga\n2 1 3\ndirect\n0.000000 0.000000 0.752234 Sr\n0.000000 0.000000 0.247766 Sr\n0.333333 0.666667 0.500000 Al\n0.333333 0.666667 -0.000000 Ga\n0.666667 0.333333 0.500000 Ga\n0.666667 0.333333 -0.000000 Ga\n",
"nsites": 6,
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"elements": [
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"Al",
"Ga"
],
"chemical_system": "Al-Ga-Sr",
"density": 4.337830729862883,
"density_atomic": 0.03809960337865006,
"volume": 157.48195434922113,
"volume_molar": 15.806308270848398,
"formula_full": "Sr2 Al1 Ga3",
"formula_reduced": "Sr2AlGa3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-105998",
"created_at": "2022-09-04T14:35:48.930544Z",
"updated_at": "2022-09-04T14:35:48.930568Z",
"structure_string": "Sr2 Al7 Ge1\n1.0\n4.512325 0.000000 0.000000\n0.000000 4.512325 -0.000000\n-0.000000 0.000000 11.015619\nSr Al Ge\n2 7 1\ndirect\n0.000000 0.000000 0.999954 Sr\n0.500001 0.500001 0.502765 Sr\n0.000000 0.500001 0.249259 Al\n0.500001 0.000000 0.751289 Al\n0.500001 0.000000 0.249259 Al\n0.000000 0.500001 0.751289 Al\n0.000000 0.000000 0.617288 Al\n0.000000 0.000000 0.378139 Al\n0.500001 0.500001 0.883641 Al\n0.500001 0.500001 0.117118 Ge\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.2335019430026146,
"density_atomic": 0.044585162028008614,
"volume": 224.28986562206393,
"volume_molar": 13.507051418175541,
"formula_full": "Sr2 Al7 Ge1",
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"spacegroup": 99
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{
"id": "jvasp-90927",
"created_at": "2022-09-04T14:36:06.952422Z",
"updated_at": "2022-09-04T14:36:06.952443Z",
"structure_string": "Sr2 Ag1 Sb1\n1.0\n-10.513491 0.000013 -6.069946\n-10.892369 -0.012604 6.726180\n-7.129351 10.630815 0.208443\nSr Ag Sb\n2 1 1\ndirect\n0.740453 -0.000000 -0.000000 Sr\n0.259547 -0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Ag\n0.500000 -0.000000 -0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.46199632687603553,
"density_atomic": 0.0027487532110567624,
"volume": 1455.205212279568,
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"formula_full": "Sr2 Ag1 Sb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-80862",
"created_at": "2022-09-04T14:37:15.777670Z",
"updated_at": "2022-09-04T14:37:15.777688Z",
"structure_string": "Sr2 Ag1 Sb1\n1.0\n-10.513491 0.000013 -6.069946\n-10.892369 -0.012604 6.726180\n-7.129351 10.630815 0.208443\nSr Ag Sb\n2 1 1\ndirect\n0.740453 -0.000000 -0.000000 Sr\n0.259547 -0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Ag\n0.500000 -0.000000 -0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.46199632687603553,
"density_atomic": 0.0027487532110567624,
"volume": 1455.205212279568,
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"formula_full": "Sr2 Ag1 Sb1",
"formula_reduced": "Sr2AgSb",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-40273",
"created_at": "2022-09-04T14:37:44.340838Z",
"updated_at": "2022-09-04T14:37:44.340864Z",
"structure_string": "Sr2 Ag1 Pt1\n1.0\n0.000000 3.757139 3.757139\n3.757139 -0.000000 3.757139\n3.757139 3.757139 0.000000\nSr Ag Pt\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.499999 0.499999 Sr\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.485999638532927,
"density_atomic": 0.03771014547550854,
"volume": 106.07225057240535,
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"formula_full": "Sr2 Ag1 Pt1",
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"spacegroup": 225
},
{
"id": "jvasp-80161",
"created_at": "2022-09-04T14:37:14.534629Z",
"updated_at": "2022-09-04T14:37:14.534650Z",
"structure_string": "Sr2 Ag1 Pb1\n1.0\n-12.803598 3.333141 -1.949165\n-9.187462 0.771528 1.526461\n-7.579269 5.320186 -1.259011\nSr Ag Pb\n2 1 1\ndirect\n0.756638 0.995965 0.995966 Sr\n0.243360 0.004036 0.004036 Sr\n0.000000 0.000000 0.000000 Ag\n0.499999 0.000001 0.000000 Pb\n",
"nsites": 4,
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],
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"density": 6.609993347533389,
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"volume": 123.17348565534444,
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"formula_full": "Sr2 Ag1 Pb1",
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"spacegroup": 71
},
{
"id": "jvasp-119147",
"created_at": "2022-09-04T14:38:51.954677Z",
"updated_at": "2022-09-04T14:38:51.954703Z",
"structure_string": "Sr12 Sn4 N3\n1.0\n5.233800 -0.000000 0.000000\n0.000000 5.233800 0.000000\n-0.000000 -0.000000 20.985161\nSr Sn N\n12 4 3\ndirect\n0.500000 0.500000 0.864987 Sr\n-0.000000 0.500000 0.746090 Sr\n-0.000000 0.500000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.746090 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.253910 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.622999 Sr\n0.500000 0.500000 0.377001 Sr\n0.500000 0.500000 0.135013 Sr\n0.500000 0.000000 0.253910 Sr\n0.000000 0.000000 0.882391 Sn\n0.000000 0.000000 0.117609 Sn\n0.000000 0.000000 0.375041 Sn\n0.000000 0.000000 0.624959 Sn\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.249218 N\n0.500000 0.500000 0.750782 N\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "N-Sn-Sr",
"density": 4.530349592245707,
"density_atomic": 0.03305270821399992,
"volume": 574.8394315220528,
"volume_molar": 18.219810373811487,
"formula_full": "Sr12 Sn4 N3",
"formula_reduced": "Sr12Sn4N3",
"formula_anonymous": "A3B4C12",
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},
{
"id": "jvasp-61681",
"created_at": "2022-09-04T14:35:51.202143Z",
"updated_at": "2022-09-04T14:35:51.202154Z",
"structure_string": "Sr22 Al8 Sn6\n1.0\n0.000000 8.653872 8.653872\n8.653872 -0.000000 8.653872\n8.653872 8.653872 -0.000000\nSr Al Sn\n22 8 6\ndirect\n0.128749 0.128749 0.128749 Sr\n0.871250 0.871250 0.871250 Sr\n0.386247 0.871250 0.871250 Sr\n0.871250 0.386247 0.871250 Sr\n0.871250 0.871250 0.386247 Sr\n0.166346 0.500000 0.833653 Sr\n0.500000 0.833653 0.500000 Sr\n0.128749 0.128749 0.613753 Sr\n0.500000 0.166346 0.500000 Sr\n0.166346 0.833653 0.500000 Sr\n0.500000 0.500000 0.166346 Sr\n0.500000 0.500000 0.833653 Sr\n0.833653 0.166346 0.500000 Sr\n0.166346 0.500000 0.500000 Sr\n0.500000 0.166346 0.833653 Sr\n0.833653 0.500000 0.166346 Sr\n0.128749 0.613753 0.128749 Sr\n0.833653 0.500000 0.500000 Sr\n0.613753 0.128749 0.128749 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.833653 0.166346 Sr\n0.305945 0.305945 0.305945 Al\n0.305945 0.082165 0.305945 Al\n0.305945 0.305945 0.082165 Al\n0.694055 0.694055 0.694055 Al\n0.917835 0.694055 0.694055 Al\n0.694055 0.917835 0.694055 Al\n0.082165 0.305945 0.305945 Al\n0.694055 0.694055 0.917835 Al\n0.216810 0.783190 0.216810 Sn\n0.783190 0.783190 0.216810 Sn\n0.216810 0.216810 0.783190 Sn\n0.783190 0.216810 0.216810 Sn\n0.216810 0.783190 0.783190 Sn\n0.783190 0.216810 0.783190 Sn\n",
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"volume": 1296.1683045408306,
"volume_molar": 21.682522162765082,
"formula_full": "Sr22 Al8 Sn6",
"formula_reduced": "Sr11Al4Sn3",
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{
"id": "jvasp-22908",
"created_at": "2022-09-04T14:38:05.601756Z",
"updated_at": "2022-09-04T14:38:05.601795Z",
"structure_string": "Sr10 P6 S1 O24\n1.0\n4.928442 -8.536311 -0.000000\n4.928442 8.536311 0.000000\n-0.000000 0.000000 7.234360\nSr P S O\n10 6 1 24\ndirect\n0.243536 0.985941 0.742321 Sr\n0.014059 0.257596 0.742321 Sr\n0.742404 0.756464 0.742321 Sr\n0.985941 0.742404 0.257679 Sr\n0.756464 0.014059 0.257679 Sr\n0.257596 0.243536 0.257679 Sr\n0.333333 0.666667 0.481017 Sr\n0.666667 0.333333 0.518983 Sr\n0.333333 0.666667 0.978880 Sr\n0.666667 0.333333 0.021120 Sr\n0.601314 0.630342 0.247257 P\n0.029028 0.398685 0.247257 P\n0.630342 0.029028 0.752743 P\n0.970971 0.601314 0.752743 P\n0.398685 0.369657 0.752743 P\n0.369657 0.970972 0.247257 P\n0.000000 0.000000 0.500000 S\n0.577702 0.465198 0.794611 O\n0.520119 0.848947 0.738755 O\n0.689542 0.754849 0.094363 O\n0.151052 0.671172 0.738755 O\n0.479880 0.151052 0.261245 O\n0.671172 0.520119 0.261245 O\n0.848947 0.328828 0.261245 O\n0.422297 0.534801 0.205389 O\n0.465198 0.887496 0.205389 O\n0.887496 0.422297 0.794611 O\n0.534801 0.112504 0.794611 O\n0.900308 0.618584 0.568695 O\n0.934693 0.689542 0.905637 O\n0.310458 0.245151 0.905637 O\n0.754849 0.065307 0.905637 O\n0.099692 0.381416 0.431305 O\n0.618584 0.718276 0.431305 O\n0.281724 0.900308 0.431305 O\n0.112504 0.577702 0.205389 O\n0.381416 0.281724 0.568695 O\n0.718276 0.099692 0.568695 O\n0.328828 0.479880 0.738755 O\n0.065307 0.310458 0.094363 O\n0.245151 0.934693 0.094363 O\n",
"nsites": 41,
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"elements": [
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"S",
"O"
],
"chemical_system": "O-P-S-Sr",
"density": 4.032189337818247,
"density_atomic": 0.06735562422582318,
"volume": 608.7093761099936,
"volume_molar": 8.940813524063811,
"formula_full": "Sr10 P6 S1 O24",
"formula_reduced": "Sr10P6SO24",
"formula_anonymous": "AB6C10D24",
"energy_above_hull": 2.204173173170732,
"spacegroup": 147
}
]
}