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{
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"results": [
{
"id": "jvasp-19010",
"created_at": "2022-09-04T14:37:07.723870Z",
"updated_at": "2022-09-04T14:37:07.723900Z",
"structure_string": "Sb8 S12\n1.0\n3.889722 0.000000 0.000000\n0.000000 11.198930 0.000000\n0.000000 0.000000 11.472696\nSb S\n8 12\ndirect\n0.750000 0.464686 0.849747 Sb\n0.250000 0.535314 0.150253 Sb\n0.250000 0.964686 0.650253 Sb\n0.750000 0.035314 0.349747 Sb\n0.250000 0.173237 0.974329 Sb\n0.750000 0.826763 0.025672 Sb\n0.750000 0.673237 0.525672 Sb\n0.250000 0.326763 0.474329 Sb\n0.750000 0.807931 0.707934 S\n0.250000 0.192069 0.292066 S\n0.750000 0.125154 0.549791 S\n0.250000 0.874846 0.450210 S\n0.250000 0.625154 0.950210 S\n0.250000 0.940666 0.124163 S\n0.750000 0.440666 0.375837 S\n0.250000 0.559334 0.624163 S\n0.750000 0.692069 0.207934 S\n0.750000 0.059334 0.875838 S\n0.750000 0.374846 0.049790 S\n0.250000 0.307931 0.792066 S\n",
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{
"id": "jvasp-4285",
"created_at": "2022-09-04T14:38:02.159002Z",
"updated_at": "2022-09-04T14:38:02.159019Z",
"structure_string": "Sb8 S12\n1.0\n3.889911 0.000000 0.000000\n0.000000 11.199032 0.000000\n0.000000 0.000000 11.472339\nSb S\n8 12\ndirect\n0.750000 0.964672 0.349747 Sb\n0.250000 0.035328 0.650253 Sb\n0.250000 0.464672 0.150253 Sb\n0.750000 0.535328 0.849747 Sb\n0.250000 0.673232 0.474348 Sb\n0.750000 0.326768 0.525653 Sb\n0.750000 0.173232 0.025652 Sb\n0.250000 0.826768 0.974348 Sb\n0.750000 0.307923 0.207929 S\n0.250000 0.692076 0.792071 S\n0.750000 0.625150 0.049795 S\n0.250000 0.374849 0.950205 S\n0.250000 0.125150 0.450205 S\n0.250000 0.440665 0.624157 S\n0.750000 0.940664 0.875843 S\n0.250000 0.059335 0.124157 S\n0.750000 0.192077 0.707929 S\n0.750000 0.559335 0.375843 S\n0.750000 0.874849 0.549795 S\n0.250000 0.807923 0.292071 S\n",
"nsites": 20,
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"elements": [
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"volume": 499.7722315908985,
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"formula_full": "Sb8 S12",
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},
{
"id": "jvasp-99505",
"created_at": "2022-09-04T14:36:46.453312Z",
"updated_at": "2022-09-04T14:36:46.453327Z",
"structure_string": "Sb1 Pb1 S2\n1.0\n6.164230 -0.009575 0.000000\n-4.947539 3.676912 0.000000\n0.000000 -0.000000 4.419322\nSb Pb S\n1 1 2\ndirect\n0.869874 0.130124 -0.000000 Sb\n0.116635 0.883364 0.500000 Pb\n0.361178 0.638820 0.500000 S\n0.652310 0.347688 -0.000000 S\n",
"nsites": 4,
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"elements": [
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"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 6.530283604737746,
"density_atomic": 0.04001759096801367,
"volume": 99.956041911599,
"volume_molar": 15.048733855102718,
"formula_full": "Sb1 Pb1 S2",
"formula_reduced": "SbPbS2",
"formula_anonymous": "ABC2",
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"spacegroup": 38
},
{
"id": "jvasp-97634",
"created_at": "2022-09-04T14:35:58.668005Z",
"updated_at": "2022-09-04T14:35:58.668054Z",
"structure_string": "Ta2 P8 S10 Cl10\n1.0\n6.274399 -0.057617 -1.518116\n-3.319035 9.414212 -1.309117\n0.002158 0.055605 12.720143\nTa P S Cl\n2 8 10 10\ndirect\n0.384738 0.262125 0.149340 Ta\n0.615262 0.737874 0.850659 Ta\n0.073287 0.420856 0.690871 P\n0.956529 0.896834 0.254914 P\n0.926712 0.579143 0.309128 P\n0.751415 0.683212 0.411532 P\n0.043470 0.103165 0.745085 P\n0.120366 0.816259 0.512522 P\n0.248584 0.316787 0.588467 P\n0.879633 0.183740 0.487477 P\n0.659115 0.816430 0.311516 S\n0.989385 0.697819 0.187523 S\n0.214211 0.636073 0.447255 S\n0.830310 0.369608 0.246156 S\n0.010615 0.302180 0.812476 S\n0.785788 0.363926 0.552744 S\n0.207231 0.971533 0.413960 S\n0.169689 0.630391 0.753843 S\n0.340885 0.183569 0.688483 S\n0.792768 0.028466 0.586039 S\n0.521924 0.785556 0.014387 Cl\n0.478075 0.214443 -0.014388 Cl\n0.386440 0.487596 0.124423 Cl\n0.613560 0.512403 0.875576 Cl\n0.458007 0.056639 0.195143 Cl\n0.651056 0.683033 0.669134 Cl\n0.541992 0.943360 0.804856 Cl\n0.999261 0.845657 0.928846 Cl\n0.000738 0.154342 0.071153 Cl\n0.348944 0.316966 0.330865 Cl\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ta",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-P-S-Ta",
"density": 2.8459155344577307,
"density_atomic": 0.040016248853057976,
"volume": 749.6954577167332,
"volume_molar": 15.049238578342653,
"formula_full": "Ta2 P8 S10 Cl10",
"formula_reduced": "TaP4(SCl)5",
"formula_anonymous": "AB4C5D5",
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"spacegroup": 2
},
{
"id": "jvasp-120383",
"created_at": "2022-09-04T14:38:53.125453Z",
"updated_at": "2022-09-04T14:38:53.125480Z",
"structure_string": "As2 P1\n1.0\n5.380414 0.000000 -1.230640\n0.000000 2.812861 0.000000\n-1.534893 0.000000 5.304696\nAs P\n2 1\ndirect\n-0.522469 0.000000 -0.448971 As\n0.217499 0.000000 0.810781 As\n0.704970 0.000000 0.038190 P\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.004986586256991,
"density_atomic": 0.04001603506537128,
"volume": 74.96994630025485,
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"formula_full": "As2 P1",
"formula_reduced": "As2P",
"formula_anonymous": "AB2",
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"spacegroup": 38
},
{
"id": "jvasp-16206",
"created_at": "2022-09-04T14:36:44.325133Z",
"updated_at": "2022-09-04T14:36:44.325157Z",
"structure_string": "Ge1 Sb1\n1.0\n3.611237 0.000000 -2.009177\n-1.117842 3.433870 -2.009177\n-0.064363 -0.088640 4.134271\nGe Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500001 0.500000 -0.000000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ge",
"Sb"
],
"chemical_system": "Ge-Sb",
"density": 6.458652266522298,
"density_atomic": 0.04001534267729585,
"volume": 49.98082900673926,
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"formula_full": "Ge1 Sb1",
"formula_reduced": "GeSb",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-15976",
"created_at": "2022-09-04T14:36:56.785014Z",
"updated_at": "2022-09-04T14:36:56.785042Z",
"structure_string": "Ba1 Mg2 Ge2\n1.0\n4.354034 -0.000000 -1.659227\n-0.632295 4.307878 -1.659227\n0.033971 0.039322 6.631542\nBa Mg Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.749999 0.250000 0.499999 Mg\n0.249999 0.750000 0.499999 Mg\n0.616636 0.616637 0.233273 Ge\n0.383362 0.383363 0.766725 Ge\n",
"nsites": 5,
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"elements": [
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"Mg",
"Ge"
],
"chemical_system": "Ba-Ge-Mg",
"density": 4.401622652721105,
"density_atomic": 0.04001484102001319,
"volume": 124.95363901356698,
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"formula_full": "Ba1 Mg2 Ge2",
"formula_reduced": "Ba(MgGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0619163966666666,
"spacegroup": 139
},
{
"id": "jvasp-18112",
"created_at": "2022-09-04T14:38:10.172164Z",
"updated_at": "2022-09-04T14:38:10.172186Z",
"structure_string": "Np1 In3\n1.0\n4.641028 0.000000 0.000000\n0.000000 4.641028 0.000000\n-0.000000 0.000000 4.641028\nNp In\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"In"
],
"chemical_system": "In-Np",
"density": 9.658771549669757,
"density_atomic": 0.04001450285724801,
"volume": 99.96375599791969,
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"formula_full": "Np1 In3",
"formula_reduced": "NpIn3",
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"spacegroup": 221
},
{
"id": "jvasp-69219",
"created_at": "2022-09-04T14:36:04.222876Z",
"updated_at": "2022-09-04T14:36:04.222892Z",
"structure_string": "Ba1 Y1 Pd2\n1.0\n-2.139574 2.139574 5.459331\n2.139574 -2.139574 5.459331\n2.139574 2.139574 -5.459331\nBa Y Pd\n1 1 2\ndirect\n0.250000 0.749999 0.499999 Ba\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Pd\n0.749999 0.250000 0.499999 Pd\n",
"nsites": 4,
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"elements": [
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"Y",
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],
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"density": 7.293426986381295,
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"volume": 99.96639739724749,
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"formula_full": "Ba1 Y1 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-32340",
"created_at": "2022-09-04T14:38:06.891338Z",
"updated_at": "2022-09-04T14:38:06.891363Z",
"structure_string": "V4 Cl12 O4\n1.0\n4.891052 0.000000 0.000000\n-0.000000 9.116661 0.000000\n0.000000 0.000000 11.210135\nV Cl O\n4 12 4\ndirect\n0.136223 0.250000 0.046429 V\n0.863778 0.750000 0.953571 V\n0.363776 0.750000 0.546429 V\n0.636224 0.250000 0.453571 V\n0.726391 0.554555 0.865447 Cl\n0.273608 0.445446 0.134553 Cl\n0.226391 0.554555 0.634552 Cl\n0.726391 0.945445 0.865447 Cl\n0.226391 0.945445 0.634552 Cl\n0.773609 0.054555 0.365447 Cl\n0.773609 0.445446 0.365447 Cl\n0.255102 0.250000 0.862070 Cl\n0.744897 0.750000 0.137930 Cl\n0.755102 0.250000 0.637930 Cl\n0.244898 0.750000 0.362070 Cl\n0.273608 0.054555 0.134553 Cl\n0.809085 0.250000 0.051262 O\n0.309087 0.250000 0.448737 O\n0.190912 0.750000 0.948738 O\n0.690913 0.750000 0.551262 O\n",
"nsites": 20,
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"elements": [
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-V",
"density": 2.3028119373414904,
"density_atomic": 0.04001115302222098,
"volume": 499.8606260832475,
"volume_molar": 15.05115525327522,
"formula_full": "V4 Cl12 O4",
"formula_reduced": "VCl3O",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-88802",
"created_at": "2022-09-04T14:36:12.418028Z",
"updated_at": "2022-09-04T14:36:12.418058Z",
"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-P-Re",
"density": 3.238921577863207,
"density_atomic": 0.04001017299057303,
"volume": 549.8601569451728,
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"formula_full": "Re2 P2 Cl18",
"formula_reduced": "RePCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 2
},
{
"id": "jvasp-38128",
"created_at": "2022-09-04T14:38:31.489478Z",
"updated_at": "2022-09-04T14:38:31.489498Z",
"structure_string": "K2 Br1 Cl6 F1\n1.0\n0.000000 4.999601 4.999601\n4.999601 0.000000 4.999601\n4.999601 4.999601 -0.000000\nK Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Br\n0.246880 0.753120 0.753120 Cl\n0.246880 0.753120 0.246880 Cl\n0.753120 0.246880 0.753120 Cl\n0.753120 0.753120 0.246880 Cl\n0.246880 0.246880 0.753120 Cl\n0.753120 0.246880 0.246880 Cl\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
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"Br",
"Cl",
"F"
],
"chemical_system": "Br-Cl-F-K",
"density": 2.5898454100699175,
"density_atomic": 0.04000957752853289,
"volume": 249.94015477590298,
"volume_molar": 15.05174793636674,
"formula_full": "K2 Br1 Cl6 F1",
"formula_reduced": "K2BrCl6F",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}