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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume_molar&page=466",
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"results": [
{
"id": "jvasp-33182",
"created_at": "2022-09-04T14:38:10.787709Z",
"updated_at": "2022-09-04T14:38:10.787733Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256743 -0.000251 1.001800\n1.174942 8.644123 4.554686\n0.030786 0.049527 9.411794\nPb Se Br\n4 1 6\ndirect\n-0.008620 0.008964 0.005333 Pb\n0.230513 0.547126 0.988879 Pb\n0.500421 0.530607 0.465712 Pb\n0.738583 0.019597 0.500097 Pb\n0.027093 0.690449 0.252465 Se\n0.363555 0.090385 0.179614 Br\n0.636301 0.844047 0.880365 Br\n0.107772 0.183822 0.597559 Br\n0.875114 0.423724 0.823059 Br\n0.313817 0.770854 0.598406 Br\n0.694063 0.372107 0.236807 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Pb-Se",
"density": 6.673855749369482,
"density_atomic": 0.03187031325576143,
"volume": 345.14878820688875,
"volume_molar": 18.8957689611392,
"formula_full": "Pb4 Se1 Br6",
"formula_reduced": "Pb4SeBr6",
"formula_anonymous": "AB4C6",
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"spacegroup": 8
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{
"id": "jvasp-85534",
"created_at": "2022-09-04T14:35:46.694978Z",
"updated_at": "2022-09-04T14:35:46.695005Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256782 0.000057 1.001664\n1.175193 8.154535 4.553146\n-0.068603 -0.168781 9.838541\nPb Se Br\n4 1 6\ndirect\n0.004763 -0.005843 -0.008378 Pb\n0.257282 0.499335 0.981038 Pb\n0.495642 0.533861 0.470032 Pb\n0.765441 0.010708 0.453529 Pb\n0.968955 0.747067 0.310186 Se\n0.359720 0.119184 0.156534 Br\n0.632567 0.819819 0.910330 Br\n0.120845 0.176384 0.576974 Br\n0.888207 0.401980 0.816746 Br\n0.301946 0.762737 0.628534 Br\n0.682066 0.401050 0.229834 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Pb-Se",
"density": 6.67386188053753,
"density_atomic": 0.03187034253452526,
"volume": 345.14847112432693,
"volume_molar": 18.895751601904475,
"formula_full": "Pb4 Se1 Br6",
"formula_reduced": "Pb4SeBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.1276228433333333,
"spacegroup": 8
},
{
"id": "jvasp-17815",
"created_at": "2022-09-04T14:37:30.537920Z",
"updated_at": "2022-09-04T14:37:30.537956Z",
"structure_string": "Pb2\n1.0\n1.760039 -3.048477 0.000000\n1.760039 3.048477 -0.000000\n-0.000000 0.000000 5.847851\nPb\n2\ndirect\n0.333333 0.666668 0.250000 Pb\n0.666668 0.333333 0.750000 Pb\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Pb"
],
"chemical_system": "Pb",
"density": 10.965724637393464,
"density_atomic": 0.03187120527249249,
"volume": 62.75256874976633,
"volume_molar": 18.895240103133503,
"formula_full": "Pb2",
"formula_reduced": "Pb",
"formula_anonymous": "A",
"energy_above_hull": 0.0158508199999999,
"spacegroup": 194
},
{
"id": "jvasp-25161",
"created_at": "2022-09-04T14:38:01.744778Z",
"updated_at": "2022-09-04T14:38:01.744794Z",
"structure_string": "Pb2\n1.0\n3.520082 0.000000 -0.000000\n-1.760041 3.048480 0.000000\n0.000000 -0.000000 5.847821\nPb\n2\ndirect\n0.333333 0.666667 0.250000 Pb\n0.666667 0.333333 0.750000 Pb\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Pb"
],
"chemical_system": "Pb",
"density": 10.965757640628627,
"density_atomic": 0.03187130119436882,
"volume": 62.75237988568129,
"volume_molar": 18.895183234828274,
"formula_full": "Pb2",
"formula_reduced": "Pb",
"formula_anonymous": "A",
"energy_above_hull": 0.0158508199999999,
"spacegroup": 194
},
{
"id": "jvasp-29191",
"created_at": "2022-09-04T14:36:36.655508Z",
"updated_at": "2022-09-04T14:36:36.655518Z",
"structure_string": "Te4 Mo3 W1 Se4\n1.0\n3.442599 0.000000 -0.000000\n-1.721299 2.981381 -0.000023\n-0.000000 -0.000290 36.682376\nTe Mo W Se\n4 3 1 4\ndirect\n0.333343 0.666688 0.332381 Te\n0.333377 0.666754 0.707642 Te\n0.333328 0.666657 0.230985 Te\n0.333359 0.666719 0.606292 Te\n0.333310 0.666620 0.094907 Mo\n0.666670 0.333339 0.281686 Mo\n0.666702 0.333404 0.657003 Mo\n0.333318 0.666637 0.469316 W\n0.666640 0.333279 0.050366 Se\n0.666655 0.333307 0.424522 Se\n0.666648 0.333295 0.139537 Se\n0.666650 0.333300 0.514109 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.724386569237628,
"density_atomic": 0.03187277450945278,
"volume": 376.4968749878069,
"volume_molar": 18.894309807305806,
"formula_full": "Te4 Mo3 W1 Se4",
"formula_reduced": "Te4Mo3WSe4",
"formula_anonymous": "AB3C4D4",
"energy_above_hull": 3.538339352777778,
"spacegroup": 156
},
{
"id": "jvasp-99640",
"created_at": "2022-09-04T14:36:49.400900Z",
"updated_at": "2022-09-04T14:36:49.400928Z",
"structure_string": "Pr6 In2\n1.0\n7.179817 0.000000 0.000000\n-3.589909 6.217903 0.000000\n-0.000000 -0.000000 5.622247\nPr In\n6 2\ndirect\n0.824098 0.175902 0.750000 Pr\n0.351804 0.175902 0.750000 Pr\n0.824098 0.648196 0.750000 Pr\n0.175902 0.824098 0.250000 Pr\n0.648196 0.824098 0.250000 Pr\n0.175902 0.351803 0.250000 Pr\n0.666667 0.333333 0.250000 In\n0.333333 0.666666 0.750000 In\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"In"
],
"chemical_system": "In-Pr",
"density": 7.112518491427754,
"density_atomic": 0.03187298569776521,
"volume": 250.99625356280703,
"volume_molar": 18.89418461484844,
"formula_full": "Pr6 In2",
"formula_reduced": "Pr3In",
"formula_anonymous": "AB3",
"energy_above_hull": 1.0974174000000003,
"spacegroup": 194
},
{
"id": "jvasp-10877",
"created_at": "2022-09-04T14:37:15.808762Z",
"updated_at": "2022-09-04T14:37:15.808786Z",
"structure_string": "Ba4 Ge2 Se8\n1.0\n0.000000 7.097853 0.045375\n7.112894 0.000000 0.000000\n0.000000 -2.947405 -8.719041\nBa Ge Se\n4 2 8\ndirect\n0.717434 0.250000 0.924262 Ba\n0.282566 0.750000 0.075738 Ba\n0.782579 0.250000 0.451370 Ba\n0.217421 0.750000 0.548630 Ba\n0.792480 0.750000 0.709905 Ge\n0.207520 0.250000 0.290095 Ge\n0.011619 0.011098 0.771903 Se\n0.988381 0.511097 0.228097 Se\n0.988381 0.988902 0.228097 Se\n0.011619 0.488902 0.771903 Se\n0.627913 0.750000 0.437158 Se\n0.372087 0.250000 0.562841 Se\n0.588869 0.750000 0.871765 Se\n0.411131 0.250000 0.128235 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Se"
],
"chemical_system": "Ba-Ge-Se",
"density": 5.013925426052604,
"density_atomic": 0.031873188948819464,
"volume": 439.2406427383395,
"volume_molar": 18.894064129165375,
"formula_full": "Ba4 Ge2 Se8",
"formula_reduced": "Ba2GeSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.7549644795238095,
"spacegroup": 11
},
{
"id": "jvasp-120078",
"created_at": "2022-09-04T14:38:53.501544Z",
"updated_at": "2022-09-04T14:38:53.501586Z",
"structure_string": "Ga2 Te2 Cl2\n1.0\n4.448088 -0.000000 0.000000\n-0.000000 4.448088 0.000000\n-0.000000 -0.000000 9.513971\nGa Te Cl\n2 2 2\ndirect\n0.000000 0.500001 0.834679 Ga\n0.500001 0.000000 0.165320 Ga\n0.000000 0.500001 0.462226 Te\n0.500001 0.000000 0.537773 Te\n0.000000 0.000000 0.000000 Cl\n0.500001 0.500001 -0.000000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ga",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Te",
"density": 4.106848948124386,
"density_atomic": 0.03187444898212426,
"volume": 188.2385481664296,
"volume_molar": 18.893317225271318,
"formula_full": "Ga2 Te2 Cl2",
"formula_reduced": "GaTeCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.1341666666666666,
"spacegroup": 129
},
{
"id": "jvasp-78849",
"created_at": "2022-09-04T14:36:36.173289Z",
"updated_at": "2022-09-04T14:36:36.173313Z",
"structure_string": "Ce1 Se2\n1.0\n2.154415 3.657938 0.000000\n2.089437 -3.694026 -0.063935\n-0.094957 0.055927 -6.030784\nCe Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.666816 0.333631 0.245076 Se\n0.333185 0.666370 0.754922 Se\n",
"nsites": 3,
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"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 5.258232240069648,
"density_atomic": 0.031874486346695596,
"volume": 94.11916375276766,
"volume_molar": 18.893295077755223,
"formula_full": "Ce1 Se2",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.9475507444444444,
"spacegroup": 164
},
{
"id": "jvasp-3120",
"created_at": "2022-09-04T14:36:05.639850Z",
"updated_at": "2022-09-04T14:36:05.639873Z",
"structure_string": "Ta1 Tl3 Se4\n1.0\n6.488948 -0.000000 -2.294189\n-3.244473 5.619593 -2.294189\n0.000000 0.000000 6.882568\nTa Tl Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 -0.000000 Tl\n0.000000 0.000000 0.648736 Se\n0.000000 0.648736 -0.000000 Se\n0.648736 0.000000 0.000000 Se\n0.351264 0.351264 0.351264 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"Tl",
"Se"
],
"chemical_system": "Se-Ta-Tl",
"density": 7.343753043164211,
"density_atomic": 0.031875743195548485,
"volume": 250.9745404498433,
"volume_molar": 18.892550122065877,
"formula_full": "Ta1 Tl3 Se4",
"formula_reduced": "TaTl3Se4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.431035058333333,
"spacegroup": 217
},
{
"id": "jvasp-91537",
"created_at": "2022-09-04T14:36:21.017149Z",
"updated_at": "2022-09-04T14:36:21.017182Z",
"structure_string": "Pb4 S4\n1.0\n4.099677 0.000000 0.000000\n0.000000 5.647366 5.419833\n0.000000 -5.647366 5.419833\nPb S\n4 4\ndirect\n0.000000 0.344968 0.675264 Pb\n0.000000 0.675264 0.344968 Pb\n0.500000 0.138955 0.138955 Pb\n0.000000 0.825621 0.825621 Pb\n0.500000 0.106776 0.767213 S\n0.500000 0.767213 0.106776 S\n0.000000 0.317769 0.317769 S\n0.500000 0.627633 0.627633 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Pb-S",
"density": 6.332523148326409,
"density_atomic": 0.031877078367800356,
"volume": 250.96402837472561,
"volume_molar": 18.891758807115398,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy_above_hull": 0.50386541,
"spacegroup": 38
},
{
"id": "jvasp-12766",
"created_at": "2022-09-04T14:37:56.439176Z",
"updated_at": "2022-09-04T14:37:56.439192Z",
"structure_string": "Pa2 Br8\n1.0\n7.117303 -0.013777 -2.141266\n-3.936885 5.929347 -2.141266\n0.007407 0.013777 7.432428\nPa Br\n2 8\ndirect\n0.125001 0.875001 0.250000 Pa\n0.875000 0.125000 0.750000 Pa\n0.359742 0.797867 0.561874 Br\n0.797867 0.735993 0.438126 Br\n0.797867 0.359740 0.061873 Br\n0.735994 0.797867 0.938126 Br\n0.202135 0.640260 0.938126 Br\n0.264007 0.202133 0.061874 Br\n0.640259 0.202133 0.438126 Br\n0.202134 0.264008 0.561874 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pa",
"Br"
],
"chemical_system": "Br-Pa",
"density": 5.830144509398257,
"density_atomic": 0.03188035142899239,
"volume": 313.672828302196,
"volume_molar": 18.889819246231365,
"formula_full": "Pa2 Br8",
"formula_reduced": "PaBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.6449499039999997,
"spacegroup": 141
}
]
}