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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density_atomic&page=831",
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"results": [
{
"id": "jvasp-78770",
"created_at": "2022-09-04T14:36:36.109778Z",
"updated_at": "2022-09-04T14:36:36.109793Z",
"structure_string": "Pu1 Sb1\n1.0\n3.767881 -0.000000 -0.000000\n-0.000000 3.767881 -0.000000\n0.000000 -0.000000 3.767881\nPu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Sb\n",
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"elements": [
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"volume": 53.49233236890626,
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"formula_full": "Pu1 Sb1",
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{
"id": "jvasp-53457",
"created_at": "2022-09-04T14:38:30.493022Z",
"updated_at": "2022-09-04T14:38:30.493039Z",
"structure_string": "Pr4 Pb2 Se8\n1.0\n7.415178 -0.002867 -2.619906\n-3.710073 6.420299 -2.619906\n0.001656 0.002867 7.864400\nPr Pb Se\n4 2 8\ndirect\n0.117052 0.750000 0.867051 Pr\n0.250001 0.617051 0.367051 Pr\n0.382950 0.250000 0.632949 Pr\n0.750001 0.882949 0.132948 Pr\n0.625000 0.375000 0.250000 Pb\n0.875001 0.125000 0.750000 Pb\n0.007168 0.855085 0.498563 Se\n0.008605 0.356521 0.501437 Se\n0.491396 0.992832 0.347916 Se\n0.144916 0.143479 0.152083 Se\n0.355085 0.507168 0.998563 Se\n0.643480 0.644916 0.652083 Se\n0.492834 0.991396 0.847916 Se\n0.856521 0.508604 0.001436 Se\n",
"nsites": 14,
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"elements": [
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"Se"
],
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"density": 7.138751254192067,
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"volume": 374.43346070511643,
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{
"id": "jvasp-98408",
"created_at": "2022-09-04T14:35:44.852127Z",
"updated_at": "2022-09-04T14:35:44.852163Z",
"structure_string": "Ga12 Cl28\n1.0\n8.851187 0.000000 0.000000\n0.000000 10.364258 0.000000\n0.000000 0.000000 11.661515\nGa Cl\n12 28\ndirect\n0.850720 0.130606 0.393502 Ga\n0.121225 0.263095 0.888401 Ga\n0.649281 0.130606 0.893502 Ga\n0.149281 0.630607 0.606498 Ga\n0.575840 0.496971 0.825902 Ga\n0.878776 0.763096 0.111598 Ga\n0.350720 0.630607 0.106498 Ga\n0.924160 0.496971 0.325902 Ga\n0.621225 0.763096 0.611598 Ga\n0.424160 -0.003029 0.174098 Ga\n0.075840 -0.003029 0.674098 Ga\n0.378776 0.263095 0.388401 Ga\n0.323722 0.936653 0.012351 Cl\n0.697029 0.820844 -0.003303 Cl\n0.248237 0.134152 0.257201 Cl\n0.982205 0.913874 0.213400 Cl\n0.960665 0.130880 0.971156 Cl\n0.460665 0.630880 0.528843 Cl\n0.627965 0.116728 0.157413 Cl\n0.251764 0.134152 0.757200 Cl\n0.446799 0.835296 0.291916 Cl\n0.176278 0.936653 0.512351 Cl\n0.372036 0.616729 0.842587 Cl\n0.872036 0.116728 0.657412 Cl\n0.053201 0.835296 0.791916 Cl\n0.039335 0.630880 0.028843 Cl\n0.539335 0.130880 0.471156 Cl\n0.748237 0.634152 0.242799 Cl\n0.482205 0.413874 0.286600 Cl\n0.802971 0.820844 0.496697 Cl\n0.302971 0.320844 0.003303 Cl\n0.676279 0.436653 0.987648 Cl\n0.823722 0.436653 0.487648 Cl\n0.017795 0.413874 0.786600 Cl\n0.751764 0.634152 0.742799 Cl\n0.197029 0.320844 0.503303 Cl\n0.127965 0.616729 0.342587 Cl\n0.946799 0.335296 0.208084 Cl\n0.517795 0.913874 0.713400 Cl\n0.553201 0.335296 0.708084 Cl\n",
"nsites": 40,
"nelements": 2,
"elements": [
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"Cl"
],
"chemical_system": "Cl-Ga",
"density": 2.8395764735317868,
"density_atomic": 0.03739084538483916,
"volume": 1069.7805729800048,
"volume_molar": 16.105922981997608,
"formula_full": "Ga12 Cl28",
"formula_reduced": "Ga3Cl7",
"formula_anonymous": "A3B7",
"energy_above_hull": 0.1005444883333333,
"spacegroup": 33
},
{
"id": "jvasp-123648",
"created_at": "2022-09-04T14:38:52.411148Z",
"updated_at": "2022-09-04T14:38:52.411167Z",
"structure_string": "Se2 Br1\n1.0\n1.917583 -3.553065 -0.046657\n2.118254 3.668922 -0.000000\n-0.034758 0.020068 5.510294\nSe Br\n2 1\ndirect\n0.719751 0.693208 0.546595 Se\n0.280246 -0.026544 0.786736 Se\n-0.000000 0.333334 0.166667 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
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"density": 4.922199122339968,
"density_atomic": 0.03739173839527144,
"volume": 80.23162679110366,
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"formula_full": "Se2 Br1",
"formula_reduced": "Se2Br",
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"energy_above_hull": 0.8015602794444447,
"spacegroup": 12
},
{
"id": "jvasp-81841",
"created_at": "2022-09-04T14:37:12.257859Z",
"updated_at": "2022-09-04T14:37:12.257879Z",
"structure_string": "Sr2 Pd1 Pt1\n1.0\n-9.561466 0.000000 -5.520315\n-6.326337 -0.405139 -0.083093\n-5.104950 3.049464 -2.198597\nSr Pd Pt\n2 1 1\ndirect\n0.755894 -0.000001 -0.000000 Sr\n0.244107 -0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Pd\n0.500000 -0.000000 -0.000000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.40032983641531,
"density_atomic": 0.037391831222393375,
"volume": 106.97523681601513,
"volume_molar": 16.105498348509432,
"formula_full": "Sr2 Pd1 Pt1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-74804",
"created_at": "2022-09-04T14:35:46.376331Z",
"updated_at": "2022-09-04T14:35:46.376364Z",
"structure_string": "Be1 Zn1 In4\n1.0\n0.000000 4.313014 4.313014\n4.313014 -0.000000 4.313014\n4.313014 4.313014 -0.000000\nBe Zn In\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.124685 0.625104 0.625104 In\n0.625104 0.625104 0.625104 In\n0.625104 0.124685 0.625104 In\n0.625104 0.625104 0.124685 In\n",
"nsites": 6,
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"elements": [
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"Zn",
"In"
],
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"density": 5.522912374971034,
"density_atomic": 0.037391996218586125,
"volume": 160.46214716446806,
"volume_molar": 16.105427281271027,
"formula_full": "Be1 Zn1 In4",
"formula_reduced": "BeZnIn4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-260",
"created_at": "2022-09-04T14:36:46.058516Z",
"updated_at": "2022-09-04T14:36:46.058535Z",
"structure_string": "Pb2 S2\n1.0\n4.245470 0.011778 -0.000000\n-0.012305 4.245469 0.000000\n-0.000000 -0.000000 5.934864\nPb S\n2 2\ndirect\n0.260472 0.760473 0.750057 Pb\n0.760473 0.260474 0.249943 Pb\n0.760527 0.260527 0.749939 S\n0.260526 0.760527 0.250060 S\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Pb-S",
"density": 7.428353339947577,
"density_atomic": 0.03739334164515475,
"volume": 106.97091578383449,
"volume_molar": 16.104847801908928,
"formula_full": "Pb2 S2",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy_above_hull": 0.3890454099999998,
"spacegroup": 225
},
{
"id": "jvasp-29304",
"created_at": "2022-09-04T14:38:07.589878Z",
"updated_at": "2022-09-04T14:38:07.589908Z",
"structure_string": "Nb12 Si4 Te24\n1.0\n6.442061 -0.000000 0.000000\n0.000000 11.661681 0.000000\n0.000000 0.000000 14.238720\nNb Si Te\n12 4 24\ndirect\n0.168792 0.835104 0.250000 Nb\n0.668792 0.664895 0.250000 Nb\n0.331208 0.335105 0.750000 Nb\n0.831208 0.164895 0.750000 Nb\n0.695932 0.967882 0.250000 Nb\n0.195932 0.532118 0.250000 Nb\n0.804068 0.467882 0.750000 Nb\n0.304068 0.032118 0.750000 Nb\n0.969140 0.312052 0.250000 Nb\n0.469140 0.187948 0.250000 Nb\n0.530860 0.812052 0.750000 Nb\n0.030860 0.687948 0.750000 Nb\n0.924500 0.925212 0.750000 Si\n0.424500 0.574788 0.750000 Si\n0.575500 0.425212 0.250000 Si\n0.075500 0.074788 0.250000 Si\n0.144791 0.497694 0.879038 Te\n0.644791 0.002306 0.620962 Te\n0.644791 0.002306 0.879038 Te\n0.144791 0.497694 0.620962 Te\n0.855208 0.502306 0.120962 Te\n0.355208 0.997694 0.379038 Te\n0.796420 0.156318 0.117334 Te\n0.296421 0.343682 0.382666 Te\n0.703579 0.656318 0.882666 Te\n0.203579 0.843682 0.617334 Te\n0.203579 0.843682 0.882666 Te\n0.151087 0.182081 0.884137 Te\n0.296421 0.343682 0.117334 Te\n0.796420 0.156318 0.382666 Te\n0.848913 0.817919 0.115863 Te\n0.348913 0.682081 0.384137 Te\n0.651087 0.317919 0.884137 Te\n0.151087 0.182081 0.615863 Te\n0.855208 0.502306 0.379038 Te\n0.651087 0.317919 0.615863 Te\n0.348913 0.682081 0.115863 Te\n0.848913 0.817919 0.384137 Te\n0.703579 0.656318 0.617334 Te\n0.355208 0.997694 0.120962 Te\n",
"nsites": 40,
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"elements": [
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"Si",
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],
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"density": 6.659027879639097,
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"volume": 1069.6875472577972,
"volume_molar": 16.104522447014016,
"formula_full": "Nb12 Si4 Te24",
"formula_reduced": "Nb3SiTe6",
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"spacegroup": 62
},
{
"id": "jvasp-41580",
"created_at": "2022-09-04T14:37:36.422392Z",
"updated_at": "2022-09-04T14:37:36.422411Z",
"structure_string": "Pm2 Sn1 Au1\n1.0\n0.000000 3.767593 3.767593\n3.767593 0.000000 3.767593\n3.767593 3.767593 0.000000\nPm Sn Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pm\n0.749999 0.749999 0.749999 Sn\n0.250001 0.250001 0.250001 Au\n",
"nsites": 4,
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"elements": [
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],
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"volume": 106.96013432264976,
"volume_molar": 16.103224614987603,
"formula_full": "Pm2 Sn1 Au1",
"formula_reduced": "Pm2SnAu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-79657",
"created_at": "2022-09-04T14:36:44.193319Z",
"updated_at": "2022-09-04T14:36:44.193344Z",
"structure_string": "Pb2 S2\n1.0\n3.001894 3.001943 -0.017179\n3.001894 -3.001943 -0.017179\n-0.033560 -0.000000 -5.934281\nPb S\n2 2\ndirect\n0.249849 0.249849 0.750002 Pb\n0.750150 0.750150 0.249999 Pb\n0.749891 0.749891 0.749983 S\n0.250108 0.250108 0.250017 S\n",
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},
{
"id": "jvasp-119506",
"created_at": "2022-09-04T14:38:51.487459Z",
"updated_at": "2022-09-04T14:38:51.487485Z",
"structure_string": "Ca8 Yb3 Se12\n1.0\n5.889571 0.000000 0.000000\n0.000000 5.889571 0.000000\n-0.000000 -0.000000 17.730016\nYb Ca Se\n3 8 12\ndirect\n-0.000000 0.500000 0.164703 Yb\n0.500000 0.500000 -0.000000 Yb\n0.500000 -0.000000 0.835297 Yb\n0.000000 0.000000 0.331701 Ca\n-0.000000 0.500000 0.499890 Ca\n0.000000 0.000000 0.668299 Ca\n-0.000000 0.500000 0.836238 Ca\n0.500000 -0.000000 0.163762 Ca\n0.500000 0.500000 0.332233 Ca\n0.500000 -0.000000 0.500111 Ca\n0.500000 0.500000 0.667767 Ca\n-0.000000 0.500000 0.666880 Se\n0.500000 -0.000000 0.999046 Se\n0.500000 0.500000 0.833840 Se\n0.000000 0.000000 0.500000 Se\n-0.000000 0.500000 0.332566 Se\n0.500000 0.500000 0.166160 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.165990 Se\n0.500000 -0.000000 0.333120 Se\n0.000000 0.000000 0.834011 Se\n0.500000 -0.000000 0.667434 Se\n-0.000000 0.500000 0.000954 Se\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Ca-Se-Yb",
"density": 4.825711497507305,
"density_atomic": 0.0373982590176489,
"volume": 615.001890573192,
"volume_molar": 16.102730229121214,
"formula_full": "Ca8 Yb3 Se12",
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},
{
"id": "jvasp-13762",
"created_at": "2022-09-04T14:38:06.788530Z",
"updated_at": "2022-09-04T14:38:06.788547Z",
"structure_string": "Pb2 S2\n1.0\n4.245356 0.012034 -0.000000\n-0.012048 4.245357 -0.000000\n-0.000000 0.000000 5.934369\nPb S\n2 2\ndirect\n0.260559 0.760560 0.750057 Pb\n0.760560 0.260559 0.249943 Pb\n0.760441 0.260440 0.749962 S\n0.260441 0.760441 0.250038 S\n",
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],
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"volume": 106.95630035731261,
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"formula_full": "Pb2 S2",
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"energy_above_hull": 0.38907541,
"spacegroup": 225
}
]
}