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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4558",
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"results": [
{
"id": "jvasp-108986",
"created_at": "2022-09-04T14:37:46.443043Z",
"updated_at": "2022-09-04T14:37:46.443074Z",
"structure_string": "K2 Ti1 Hg1 F6\n1.0\n5.742108 -0.000000 3.315207\n1.914036 5.413711 3.315207\n-0.000000 -0.000000 6.630415\nK Ti Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 0.500000 Hg\n0.200973 0.200973 0.799027 F\n0.200973 0.799027 0.799027 F\n0.799028 0.799027 0.200973 F\n0.200973 0.799027 0.200973 F\n0.799028 0.200973 0.799027 F\n0.799028 0.200973 0.200973 F\n",
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"volume": 206.1138315366802,
"volume_molar": 12.412465060968156,
"formula_full": "K2 Ti1 Hg1 F6",
"formula_reduced": "K2TiHgF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-54438",
"created_at": "2022-09-04T14:37:44.484658Z",
"updated_at": "2022-09-04T14:37:44.484675Z",
"structure_string": "K2 Ag6 Te4\n1.0\n4.075223 -0.000000 -0.000000\n-2.037612 8.717954 -3.831910\n-0.000000 0.026819 10.116082\nK Ag Te\n2 6 4\ndirect\n0.390205 0.780411 0.951232 K\n0.609794 0.219589 0.048767 K\n0.687140 0.374280 0.438692 Ag\n0.267080 0.534159 0.103498 Ag\n0.580496 0.160993 0.596057 Ag\n0.312860 0.625719 0.561308 Ag\n0.419503 0.839007 0.403942 Ag\n0.732920 0.465841 0.896502 Ag\n0.528005 0.056010 0.283632 Te\n0.796751 0.593503 0.314720 Te\n0.471995 0.943989 0.716368 Te\n0.203248 0.406497 0.685280 Te\n",
"nsites": 12,
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],
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"density": 5.703156023104368,
"density_atomic": 0.033350102444165856,
"volume": 359.8189846669942,
"volume_molar": 18.057338114874337,
"formula_full": "K2 Ag6 Te4",
"formula_reduced": "KAg3Te2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-5257",
"created_at": "2022-09-04T14:37:39.983340Z",
"updated_at": "2022-09-04T14:37:39.983368Z",
"structure_string": "Ga2 Se2 Br14\n1.0\n0.000000 6.553683 -0.139394\n6.507554 0.000000 0.000000\n0.000000 -3.187617 -14.112550\nGa Se Br\n2 2 14\ndirect\n0.333988 -0.004972 0.499093 Ga\n0.333988 0.004972 0.999093 Ga\n0.052081 0.581140 0.337534 Se\n0.052081 0.418859 0.837534 Se\n0.778305 0.628602 0.870560 Br\n0.778306 0.371398 0.370560 Br\n0.366667 0.353435 0.512125 Br\n0.366667 0.646565 0.012125 Br\n0.559614 0.840182 0.628444 Br\n0.559614 0.159817 0.128444 Br\n0.423529 0.125100 0.857239 Br\n0.850275 0.812126 0.226863 Br\n-0.007188 0.877531 0.498920 Br\n-0.007188 0.122469 -0.001080 Br\n0.195474 0.371928 0.232350 Br\n0.195474 0.628071 0.732350 Br\n0.423530 0.874899 0.357239 Br\n0.850275 0.187874 0.726863 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ga",
"Se",
"Br"
],
"chemical_system": "Br-Ga-Se",
"density": 3.8880242058304626,
"density_atomic": 0.029763388066711884,
"volume": 604.7698588498952,
"volume_molar": 20.23338454110778,
"formula_full": "Ga2 Se2 Br14",
"formula_reduced": "GaSeBr7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.0,
"spacegroup": 7
},
{
"id": "jvasp-21889",
"created_at": "2022-09-04T14:37:40.533112Z",
"updated_at": "2022-09-04T14:37:40.533141Z",
"structure_string": "Sr6 Hg4\n1.0\n8.959639 -0.000000 -0.000000\n-0.000000 8.959639 -0.000000\n-0.000000 0.000000 4.450903\nSr Hg\n6 4\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.346619 0.846619 0.500000 Sr\n0.846619 0.653381 0.500000 Sr\n0.653381 0.153381 0.500000 Sr\n0.153381 0.346619 0.500000 Sr\n0.143299 0.643299 0.000000 Hg\n0.643299 0.856701 0.000000 Hg\n0.356701 0.143299 0.000000 Hg\n0.856701 0.356701 0.000000 Hg\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 6.172259564713791,
"density_atomic": 0.02798793440064455,
"volume": 357.29682143923077,
"volume_molar": 21.516917518076337,
"formula_full": "Sr6 Hg4",
"formula_reduced": "Sr3Hg2",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.0,
"spacegroup": 127
},
{
"id": "jvasp-23980",
"created_at": "2022-09-04T14:37:40.279884Z",
"updated_at": "2022-09-04T14:37:40.279906Z",
"structure_string": "K2 H2 F4\n1.0\n4.743336 0.020288 -2.174613\n-2.795991 4.319279 -0.868821\n0.013133 -0.020288 5.218046\nK H F\n2 2 4\ndirect\n-0.000000 0.750000 0.750001 K\n-0.000000 0.250000 0.250000 K\n0.500001 0.500000 0.000001 H\n0.500000 0.000000 0.500001 H\n0.211335 0.355667 0.855668 F\n0.500000 0.855667 0.644334 F\n0.788666 0.644333 0.144334 F\n0.500000 0.144333 0.355668 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"H",
"F"
],
"chemical_system": "F-H-K",
"density": 2.421491900812924,
"density_atomic": 0.07468371979372528,
"volume": 107.1183923630989,
"volume_molar": 8.063525459943634,
"formula_full": "K2 H2 F4",
"formula_reduced": "KHF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-106205",
"created_at": "2022-09-04T14:37:47.196263Z",
"updated_at": "2022-09-04T14:37:47.196285Z",
"structure_string": "K2 Hg1 Sb1 Br6\n1.0\n6.975050 -0.000000 4.027047\n2.325017 6.576140 4.027047\n0.000000 0.000000 8.054094\nK Hg Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.755131 0.244869 0.244869 Br\n0.244869 0.244869 0.755131 Br\n0.244869 0.755131 0.755131 Br\n0.244869 0.755131 0.244869 Br\n0.755131 0.244869 0.755131 Br\n0.755131 0.755131 0.244869 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"Sb",
"Br"
],
"chemical_system": "Br-Hg-K-Sb",
"density": 3.955325147529636,
"density_atomic": 0.027068546151681378,
"volume": 369.4324750196768,
"volume_molar": 22.24774365883678,
"formula_full": "K2 Hg1 Sb1 Br6",
"formula_reduced": "K2HgSbBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40095",
"created_at": "2022-09-04T14:37:42.730311Z",
"updated_at": "2022-09-04T14:37:42.730321Z",
"structure_string": "Ca1 Y1 Hg2\n1.0\n-0.000000 3.714857 3.714857\n3.714857 0.000000 3.714857\n3.714857 3.714857 0.000000\nCa Y Hg\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ca\n0.750001 0.750001 0.750001 Y\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Y",
"Hg"
],
"chemical_system": "Ca-Hg-Y",
"density": 8.586237779030311,
"density_atomic": 0.03901249209807067,
"volume": 102.53126075475235,
"volume_molar": 15.436442114134563,
"formula_full": "Ca1 Y1 Hg2",
"formula_reduced": "CaYHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40086",
"created_at": "2022-09-04T14:37:47.224790Z",
"updated_at": "2022-09-04T14:37:47.224820Z",
"structure_string": "Yb2 Ag1 Sn1\n1.0\n0.000000 3.686645 3.686645\n3.686645 0.000000 3.686645\n3.686645 3.686645 -0.000000\nYb Ag Sn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500002 0.500002 0.500002 Yb\n0.250000 0.250000 0.250000 Ag\n0.750001 0.750001 0.750001 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Ag",
"Sn"
],
"chemical_system": "Ag-Sn-Yb",
"density": 9.48900391920858,
"density_atomic": 0.039914991031937394,
"volume": 100.21297503986557,
"volume_molar": 15.087416041710927,
"formula_full": "Yb2 Ag1 Sn1",
"formula_reduced": "Yb2AgSn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-14049",
"created_at": "2022-09-04T14:37:47.238694Z",
"updated_at": "2022-09-04T14:37:47.238713Z",
"structure_string": "K4 Au4 Br16\n1.0\n0.000000 9.008377 0.088589\n6.634136 0.000000 0.000000\n0.000000 -1.778084 -12.749241\nK Au Br\n4 4 16\ndirect\n0.203796 0.557674 0.181318 K\n0.203796 0.942327 0.681318 K\n0.796205 0.442326 0.818682 K\n0.796205 0.057674 0.318682 K\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 -0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.493955 0.340413 0.325796 Br\n0.506045 0.840413 0.174204 Br\n0.096561 0.442578 0.688232 Br\n0.903440 0.942579 0.811768 Br\n0.903440 0.557422 0.311768 Br\n0.096561 0.057422 0.188232 Br\n0.856870 0.798191 0.544656 Br\n0.333768 0.726418 0.921343 Br\n0.143131 0.201810 0.455344 Br\n0.856870 0.701810 0.044656 Br\n0.493955 0.159587 0.825796 Br\n0.333768 0.773583 0.421343 Br\n0.666232 0.273583 0.078657 Br\n0.666232 0.226417 0.578657 Br\n0.143131 0.298191 0.955344 Br\n0.506046 0.659588 0.674204 Br\n",
"nsites": 24,
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"elements": [
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"Au",
"Br"
],
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"density": 4.850821914546226,
"density_atomic": 0.031542204179628025,
"volume": 760.8853161726959,
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"formula_full": "K4 Au4 Br16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-41616",
"created_at": "2022-09-04T14:37:44.498698Z",
"updated_at": "2022-09-04T14:37:44.498721Z",
"structure_string": "Y1 Mg1 Zn2\n1.0\n-0.000000 3.406395 3.406395\n3.406395 0.000000 3.406395\n3.406395 3.406395 0.000000\nY Mg Zn\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Y\n0.249999 0.249999 0.249999 Mg\n0.000000 0.000000 0.000000 Zn\n0.499999 0.499999 0.499999 Zn\n",
"nsites": 4,
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],
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"density": 5.12596049961869,
"density_atomic": 0.05059935441169588,
"volume": 79.05239200197015,
"volume_molar": 11.901615801264061,
"formula_full": "Y1 Mg1 Zn2",
"formula_reduced": "YMgZn2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-106209",
"created_at": "2022-09-04T14:37:47.263774Z",
"updated_at": "2022-09-04T14:37:47.263800Z",
"structure_string": "Rb2 Hg1 Bi1 F6\n1.0\n5.862489 0.000000 3.384709\n1.954163 5.527208 3.384709\n0.000000 0.000000 6.769420\nRb Hg Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.764340 0.235660 0.235660 F\n0.235660 0.235660 0.764340 F\n0.235660 0.764340 0.764340 F\n0.235660 0.764340 0.235660 F\n0.764340 0.235660 0.764340 F\n0.764340 0.764340 0.235660 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "Bi-F-Hg-Rb",
"density": 5.257506267082662,
"density_atomic": 0.04558906557699278,
"volume": 219.35084374808184,
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"formula_full": "Rb2 Hg1 Bi1 F6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-41154",
"created_at": "2022-09-04T14:37:40.175776Z",
"updated_at": "2022-09-04T14:37:40.175786Z",
"structure_string": "Na2 Tl1 Bi1\n1.0\n-0.000000 3.836088 3.836088\n3.836088 0.000000 3.836088\n3.836088 3.836088 0.000000\nNa Tl Bi\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Na\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Tl\n0.249999 0.249999 0.249999 Bi\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.7560171881372995,
"density_atomic": 0.035429441935880726,
"volume": 112.90045175532528,
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"formula_full": "Na2 Tl1 Bi1",
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}
]
}