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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1519",
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"results": [
{
"id": "jvasp-40312",
"created_at": "2022-09-04T14:37:57.385555Z",
"updated_at": "2022-09-04T14:37:57.385583Z",
"structure_string": "Li1 Ca2 Hg1\n1.0\n0.000000 3.768661 3.768661\n3.768661 -0.000000 3.768661\n3.768661 3.768661 0.000000\nLi Ca Hg\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Hg\n",
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"volume": 107.05112011247157,
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"formula_full": "Li1 Ca2 Hg1",
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{
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"created_at": "2022-09-04T14:36:18.430476Z",
"updated_at": "2022-09-04T14:36:18.430507Z",
"structure_string": "Dy1 Al2 Si2\n1.0\n2.109766 -3.654222 -0.000000\n2.109766 3.654222 0.000000\n0.000000 0.000000 6.579393\nDy Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666668 0.333334 0.646239 Al\n0.333334 0.666668 0.353761 Al\n0.666668 0.333334 0.259006 Si\n0.333334 0.666668 0.740993 Si\n",
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"volume": 101.4483624520592,
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"formula_full": "Dy1 Al2 Si2",
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{
"id": "jvasp-19299",
"created_at": "2022-09-04T14:36:49.093990Z",
"updated_at": "2022-09-04T14:36:49.094005Z",
"structure_string": "Mg6 Ni4 O14\n1.0\n5.205388 -0.000000 -0.000000\n0.000000 4.782486 -1.289998\n-0.000000 -0.119021 9.068937\nMg Ni O\n6 4 14\ndirect\n0.673419 0.777945 -0.000000 Mg\n0.173419 0.222056 -0.000000 Mg\n0.829724 0.564490 0.615197 Mg\n0.329724 0.435512 0.384803 Mg\n0.829724 0.949292 0.384803 Mg\n0.329724 0.050709 0.615197 Mg\n0.749446 0.355763 0.204505 Ni\n0.249445 0.644238 0.795495 Ni\n0.249445 0.848742 0.204505 Ni\n0.749446 0.151259 0.795495 Ni\n0.311415 0.609597 -0.000000 O\n0.811415 0.390404 -0.000000 O\n0.442549 0.136471 0.149605 O\n0.942549 0.863530 0.850395 O\n0.041878 0.583229 0.272667 O\n0.541878 0.416772 0.727334 O\n0.203988 0.069684 0.407593 O\n0.041878 0.310563 0.727334 O\n0.703988 0.337911 0.407593 O\n0.203988 0.662090 0.592407 O\n0.942549 0.013135 0.149605 O\n0.703988 0.930317 0.592407 O\n0.541878 0.689438 0.272667 O\n0.442549 0.986866 0.850395 O\n",
"nsites": 24,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.462628359740159,
"density_atomic": 0.10668126833111652,
"volume": 224.96920382975745,
"volume_molar": 5.644984217199711,
"formula_full": "Mg6 Ni4 O14",
"formula_reduced": "Mg3Ni2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.5094505375000002,
"spacegroup": 36
},
{
"id": "jvasp-92290",
"created_at": "2022-09-04T14:36:22.441987Z",
"updated_at": "2022-09-04T14:36:22.442012Z",
"structure_string": "Sr1 Zn2 P2\n1.0\n-2.058182 -3.564880 -0.000002\n-2.058186 3.564881 0.000000\n-0.000005 -0.000002 -7.109720\nSr Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333336 0.666668 0.631657 Zn\n0.666664 0.333332 0.368343 Zn\n0.333331 0.666665 0.272584 P\n0.666668 0.333334 0.727416 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Zn",
"P"
],
"chemical_system": "P-Sr-Zn",
"density": 4.462651964194935,
"density_atomic": 0.047924582405616103,
"volume": 104.33059087884861,
"volume_molar": 12.565870076927968,
"formula_full": "Sr1 Zn2 P2",
"formula_reduced": "Sr(ZnP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.3233976220000003,
"spacegroup": 164
},
{
"id": "jvasp-100134",
"created_at": "2022-09-04T14:36:34.645133Z",
"updated_at": "2022-09-04T14:36:34.645165Z",
"structure_string": "Li2 Bi1 S2\n1.0\n3.837314 0.002075 -6.228799\n-0.265026 3.848912 -6.215992\n-0.050664 -0.002075 7.315761\nLi Bi S\n2 1 2\ndirect\n0.256905 0.256906 -0.000000 Li\n0.743093 0.743095 -0.000001 Li\n0.000000 0.000000 0.000000 Bi\n0.851244 0.351245 0.500000 S\n0.148755 0.648755 0.499999 S\n",
"nsites": 5,
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"elements": [
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"Bi",
"S"
],
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"density": 4.462728929401692,
"density_atomic": 0.04682211409756596,
"volume": 106.78714740605709,
"volume_molar": 12.861744660762893,
"formula_full": "Li2 Bi1 S2",
"formula_reduced": "Li2BiS2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-2751",
"created_at": "2022-09-04T14:38:03.939621Z",
"updated_at": "2022-09-04T14:38:03.939650Z",
"structure_string": "Sr1 Zn2 P2\n1.0\n2.058181 -3.564874 0.000000\n2.058181 3.564874 0.000000\n0.000000 0.000000 7.109580\nSr Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.631628 Zn\n0.333333 0.666667 0.368372 Zn\n0.666667 0.333333 0.272566 P\n0.333333 0.666667 0.727434 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Zn",
"P"
],
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"density": 4.462754483585924,
"density_atomic": 0.04792568336509962,
"volume": 104.32819417325395,
"volume_molar": 12.565581410958941,
"formula_full": "Sr1 Zn2 P2",
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"spacegroup": 164
},
{
"id": "jvasp-107546",
"created_at": "2022-09-04T14:36:58.651683Z",
"updated_at": "2022-09-04T14:36:58.651719Z",
"structure_string": "Mg1 Ti2 Zn1 O6\n1.0\n4.515009 -0.002754 3.157940\n1.643495 4.205263 3.157940\n-0.004035 -0.002754 5.509798\nMg Ti Zn O\n1 2 1 6\ndirect\n0.354882 0.354883 0.354882 Mg\n0.144280 0.144280 0.144280 Ti\n0.853903 0.853904 0.853903 Ti\n0.638307 0.638308 0.638307 Zn\n0.955688 0.223636 0.563588 O\n0.223634 0.563589 0.955689 O\n0.563589 0.955688 0.223634 O\n0.055597 0.771816 0.438305 O\n0.771816 0.438306 0.055596 O\n0.438305 0.055597 0.771816 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ti",
"Zn",
"O"
],
"chemical_system": "Mg-O-Ti-Zn",
"density": 4.462977105907724,
"density_atomic": 0.0954955094140148,
"volume": 104.71696586952196,
"volume_molar": 6.306203084263769,
"formula_full": "Mg1 Ti2 Zn1 O6",
"formula_reduced": "MgTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.067553711666667,
"spacegroup": 146
},
{
"id": "jvasp-3582",
"created_at": "2022-09-04T14:36:19.549741Z",
"updated_at": "2022-09-04T14:36:19.549775Z",
"structure_string": "K2 Re1 Br6\n1.0\n6.334751 0.000000 3.657370\n2.111584 5.972460 3.657370\n0.000000 0.000000 7.314740\nK Re Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.755572 0.244428 0.244428 Br\n0.755572 0.755572 0.244428 Br\n0.755572 0.244428 0.755572 Br\n0.244428 0.244428 0.755572 Br\n0.244427 0.755572 0.244428 Br\n0.244427 0.755572 0.755572 Br\n",
"nsites": 9,
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"elements": [
"K",
"Re",
"Br"
],
"chemical_system": "Br-K-Re",
"density": 4.463131614243007,
"density_atomic": 0.03252076978401872,
"volume": 276.74621664161094,
"volume_molar": 18.517829682369285,
"formula_full": "K2 Re1 Br6",
"formula_reduced": "K2ReBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.4875276255555554,
"spacegroup": 225
},
{
"id": "jvasp-54996",
"created_at": "2022-09-04T14:37:29.778854Z",
"updated_at": "2022-09-04T14:37:29.778882Z",
"structure_string": "Rb4 In6\n1.0\n6.482341 -0.000000 -2.573450\n-1.021643 6.401327 -2.573450\n-0.060361 -0.070758 9.298962\nRb In\n4 6\ndirect\n0.609541 0.609541 0.219081 Rb\n0.390460 0.390460 0.780919 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.704266 0.000000 In\n0.848877 0.848877 0.697752 In\n0.151124 0.151124 0.302248 In\n0.704266 0.000000 -0.000000 In\n0.000000 0.295734 0.000000 In\n0.295734 0.000000 -0.000000 In\n",
"nsites": 10,
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"elements": [
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"In"
],
"chemical_system": "In-Rb",
"density": 4.463171875691028,
"density_atomic": 0.026075273230943163,
"volume": 383.5050897235907,
"volume_molar": 23.095216324918923,
"formula_full": "Rb4 In6",
"formula_reduced": "Rb2In3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-50093",
"created_at": "2022-09-04T14:35:58.383439Z",
"updated_at": "2022-09-04T14:35:58.383456Z",
"structure_string": "Ti1 Nb1 O4\n1.0\n5.624494 0.225068 -0.000000\n2.663924 4.958738 -0.000000\n-4.144209 -2.591903 2.791622\nTi Nb O\n1 1 4\ndirect\n0.749999 0.250001 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.542911 0.042912 0.500000 O\n0.210417 0.210418 0.000000 O\n0.957086 0.457089 0.500000 O\n0.789581 0.789583 0.000000 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.463177719630324,
"density_atomic": 0.0787549616858738,
"volume": 76.18567607120319,
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"formula_full": "Ti1 Nb1 O4",
"formula_reduced": "TiNbO4",
"formula_anonymous": "ABC4",
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"spacegroup": 119
},
{
"id": "jvasp-2041",
"created_at": "2022-09-04T14:36:30.518541Z",
"updated_at": "2022-09-04T14:36:30.518569Z",
"structure_string": "Mn1 Br2\n1.0\n1.926449 -3.336708 0.000000\n1.926449 3.336708 0.000000\n0.000000 -0.000000 6.214440\nMn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.243508 Br\n0.666667 0.333333 0.756492 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.463407695481253,
"density_atomic": 0.0375503112349439,
"volume": 79.89281317083288,
"volume_molar": 16.037525554237916,
"formula_full": "Mn1 Br2",
"formula_reduced": "MnBr2",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-112457",
"created_at": "2022-09-04T14:38:41.491933Z",
"updated_at": "2022-09-04T14:38:41.491964Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.688415 -0.021543 0.241923\n0.342964 5.602676 0.419209\n0.064079 0.052827 7.689872\nMn O F\n6 5 7\ndirect\n0.515916 0.480271 0.000612 Mn\n0.529046 0.855717 0.678278 Mn\n0.482214 0.181231 0.331514 Mn\n0.994210 0.323850 0.671595 Mn\n0.025885 0.655093 0.326761 Mn\n0.967170 0.005290 0.993674 Mn\n0.309865 0.457882 0.223059 O\n0.297932 0.136403 0.558027 O\n0.706324 0.532231 0.781556 O\n0.700172 0.203851 0.105408 O\n0.820862 0.048026 0.775019 O\n0.794284 0.380482 0.434553 F\n0.775735 0.696582 0.097621 F\n0.698079 0.877808 0.414692 F\n0.281295 0.782762 0.913297 F\n0.189949 0.622701 0.578517 F\n0.180978 0.966518 0.212228 F\n0.230071 0.293319 0.903584 F\n",
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],
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"volume": 201.8649611234763,
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"formula_full": "Mn6 O5 F7",
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"formula_anonymous": "A5B6C7",
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"spacegroup": 1
}
]
}