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{
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{
"id": "jvasp-100924",
"created_at": "2022-09-04T14:37:10.402409Z",
"updated_at": "2022-09-04T14:37:10.402440Z",
"structure_string": "Na2 Li1 Dy1 Cl6\n1.0\n6.208280 -0.000000 3.584352\n2.069427 5.853222 3.584352\n-0.000000 -0.000000 7.168704\nNa Li Dy Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Dy\n0.743678 0.256322 0.256321 Cl\n0.256322 0.256322 0.743678 Cl\n0.256322 0.743678 0.743677 Cl\n0.256322 0.743678 0.256321 Cl\n0.743678 0.256322 0.743677 Cl\n0.743679 0.743678 0.256321 Cl\n",
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"formula_full": "Na2 Li1 Dy1 Cl6",
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{
"id": "jvasp-81475",
"created_at": "2022-09-04T14:37:11.398273Z",
"updated_at": "2022-09-04T14:37:11.398291Z",
"structure_string": "Ba1 Mg1 Hg2\n1.0\n-10.802033 0.000001 -6.236557\n-7.170864 0.211441 -0.052813\n-6.090639 3.266777 -1.923817\nBa Mg Hg\n1 1 2\ndirect\n0.500000 -0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Mg\n0.776707 -0.000001 -0.000000 Hg\n0.223293 -0.000000 -0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ba1 Mg1 Hg2",
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{
"id": "jvasp-9419",
"created_at": "2022-09-04T14:37:11.392209Z",
"updated_at": "2022-09-04T14:37:11.392232Z",
"structure_string": "Na4 Pd2 F8\n1.0\n0.000000 3.430933 -0.028004\n5.629885 0.000000 0.000000\n0.000000 -0.826521 -9.959210\nNa Pd F\n4 2 8\ndirect\n0.719294 0.044248 0.651694 Na\n0.280706 0.544248 0.848306 Na\n0.280706 0.955753 0.348305 Na\n0.719293 0.455752 0.151694 Na\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.783835 0.680467 0.338511 F\n0.216164 0.180466 0.161488 F\n0.216164 0.319534 0.661488 F\n0.783836 0.819534 0.838511 F\n0.213187 0.805836 0.575039 F\n0.786813 0.305836 0.924960 F\n0.213187 0.694165 0.075039 F\n0.786813 0.194165 0.424960 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 3.9403194584288554,
"density_atomic": 0.0727272722472149,
"volume": 192.5000012706531,
"volume_molar": 8.280443599657513,
"formula_full": "Na4 Pd2 F8",
"formula_reduced": "Na2PdF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-12926",
"created_at": "2022-09-04T14:37:07.044972Z",
"updated_at": "2022-09-04T14:37:07.044996Z",
"structure_string": "Ca2 In2 Br6\n1.0\n4.245547 -0.000000 0.000000\n-2.122773 6.986158 -0.000000\n-0.000000 0.000000 10.868456\nCa In Br\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.758867 0.517731 0.750000 In\n0.241135 0.482269 0.250000 In\n0.863668 0.727333 0.451586 Br\n0.136334 0.272668 0.548414 Br\n0.136334 0.272668 0.951586 Br\n0.863668 0.727333 0.048414 Br\n0.433832 0.867662 0.750000 Br\n0.566169 0.132338 0.250000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"In",
"Br"
],
"chemical_system": "Br-Ca-In",
"density": 4.065416735680573,
"density_atomic": 0.03102130701707613,
"volume": 322.3590803087489,
"volume_molar": 19.412917568834303,
"formula_full": "Ca2 In2 Br6",
"formula_reduced": "CaInBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-103729",
"created_at": "2022-09-04T14:37:11.925250Z",
"updated_at": "2022-09-04T14:37:11.925271Z",
"structure_string": "Ba1 Ga3 Sn1\n1.0\n4.514887 -0.015573 -4.514935\n-0.785476 4.446063 -4.514935\n0.013109 0.015573 6.385034\nBa Ga Sn\n1 3 1\ndirect\n0.999776 0.999776 0.000001 Ba\n0.361681 0.361682 0.000001 Ga\n0.758918 0.258917 0.500001 Ga\n0.258917 0.758917 0.500000 Ga\n0.620708 0.620708 0.000001 Sn\n",
"nsites": 5,
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"elements": [
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"Ga",
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],
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"density": 6.000948473120078,
"density_atomic": 0.03884145562516918,
"volume": 128.72844025855744,
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"formula_full": "Ba1 Ga3 Sn1",
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"spacegroup": 107
},
{
"id": "jvasp-8715",
"created_at": "2022-09-04T14:37:10.376688Z",
"updated_at": "2022-09-04T14:37:10.376704Z",
"structure_string": "Ca6 Zn2\n1.0\n4.038928 0.000000 0.000000\n-2.019464 6.601962 0.000000\n0.000000 0.000000 9.958762\nCa Zn\n6 2\ndirect\n0.432033 0.864065 0.750000 Ca\n0.567968 0.135935 0.250000 Ca\n0.142413 0.284826 0.938145 Ca\n0.857588 0.715174 0.061855 Ca\n0.857588 0.715174 0.438145 Ca\n0.142413 0.284826 0.561855 Ca\n0.755468 0.510935 0.750000 Zn\n0.244533 0.489065 0.250000 Zn\n",
"nsites": 8,
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"elements": [
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],
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"volume": 265.5488867170098,
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"spacegroup": 63
},
{
"id": "jvasp-79745",
"created_at": "2022-09-04T14:37:18.511884Z",
"updated_at": "2022-09-04T14:37:18.511914Z",
"structure_string": "Li1 Hg2 Pt1\n1.0\n-11.957693 0.341888 -6.427200\n-7.209034 -0.755132 -1.132457\n-5.935830 2.762683 -3.312606\nLi Hg Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.218563 0.461141 0.460736 Hg\n0.781438 0.538856 -0.460735 Hg\n0.500002 -0.000002 0.999997 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
],
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"density": 11.977719524365396,
"density_atomic": 0.04783217180524417,
"volume": 83.6257240479608,
"volume_molar": 12.590147034343424,
"formula_full": "Li1 Hg2 Pt1",
"formula_reduced": "LiHg2Pt",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-79991",
"created_at": "2022-09-04T14:37:18.514850Z",
"updated_at": "2022-09-04T14:37:18.514870Z",
"structure_string": "Yb2 Ag1 Pb1\n1.0\n-0.000000 3.716121 3.716121\n3.716121 -0.000000 3.716121\n3.716121 3.716121 0.000000\nYb Ag Pb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.499999 0.499999 0.499999 Yb\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 4,
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"elements": [
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"Ag",
"Pb"
],
"chemical_system": "Ag-Pb-Yb",
"density": 10.696664688601993,
"density_atomic": 0.038972696553991285,
"volume": 102.63595680269526,
"volume_molar": 15.45220447257776,
"formula_full": "Yb2 Ag1 Pb1",
"formula_reduced": "Yb2AgPb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
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"elements": [
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"Te",
"Br"
],
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"density": 7.406804281715406,
"density_atomic": 0.03070815122590451,
"volume": 455.90501026939074,
"volume_molar": 19.61088675022512,
"formula_full": "Hg6 Te4 Br4",
"formula_reduced": "Hg3(TeBr)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-34775",
"created_at": "2022-09-04T14:37:07.156597Z",
"updated_at": "2022-09-04T14:37:07.156614Z",
"structure_string": "Li2 Yb4 Cl10\n1.0\n5.852613 0.000000 -2.489120\n-0.268065 6.982001 -0.630294\n0.007192 -0.029656 8.142033\nYb Li Cl\n4 2 10\ndirect\n0.878868 0.571205 0.207280 Yb\n0.328410 0.071205 0.207280 Yb\n0.121132 0.428794 0.792720 Yb\n0.671590 0.928794 0.792720 Yb\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.471573 0.425416 0.181247 Cl\n0.929932 0.250000 0.000000 Cl\n0.070068 0.750000 0.000001 Cl\n0.144203 0.315083 0.438071 Cl\n0.855797 0.684916 0.561929 Cl\n0.293868 0.815083 0.438071 Cl\n0.706131 0.184916 0.561929 Cl\n0.528426 0.574583 0.818753 Cl\n0.709673 0.925416 0.181247 Cl\n0.290326 0.074583 0.818753 Cl\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.293368855225928,
"density_atomic": 0.04809089789553072,
"volume": 332.70329106263046,
"volume_molar": 12.522412813090067,
"formula_full": "Li2 Yb4 Cl10",
"formula_reduced": "LiYb2Cl5",
"formula_anonymous": "AB2C5",
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"spacegroup": 15
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{
"id": "jvasp-103559",
"created_at": "2022-09-04T14:37:07.171450Z",
"updated_at": "2022-09-04T14:37:07.171478Z",
"structure_string": "Na2 Ag1 Rh1 F6\n1.0\n5.238118 -0.000000 3.024229\n1.746039 4.938545 3.024229\n-0.000000 -0.000000 6.048458\nNa Ag Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750001 0.750000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Rh\n0.233599 0.233599 0.766402 F\n0.233599 0.766402 0.766401 F\n0.766401 0.766402 0.233599 F\n0.233599 0.766402 0.233599 F\n0.766402 0.233599 0.766402 F\n0.766402 0.233599 0.233599 F\n",
"nsites": 10,
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],
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"density_atomic": 0.0639117983167971,
"volume": 156.4656333159668,
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"formula_full": "Na2 Ag1 Rh1 F6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-10141",
"created_at": "2022-09-04T14:37:10.371516Z",
"updated_at": "2022-09-04T14:37:10.371529Z",
"structure_string": "Hg6 S4 F4\n1.0\n6.725481 0.000000 -2.377816\n-3.362740 5.824438 -2.377816\n-0.000000 -0.000000 7.133450\nHg S F\n6 4 4\ndirect\n0.750000 0.921507 0.171506 Hg\n0.328494 0.250000 0.578493 Hg\n0.578494 0.328494 0.250000 Hg\n0.171507 0.750000 0.921506 Hg\n0.921506 0.171507 0.749999 Hg\n0.250000 0.578494 0.328493 Hg\n0.919924 0.500000 -0.000001 S\n0.500000 0.000000 0.919924 S\n0.580076 0.580076 0.580075 S\n0.000000 0.919925 0.500000 S\n0.431963 0.500000 -0.000000 F\n0.500000 0.000000 0.431962 F\n0.000000 0.431963 0.500000 F\n0.068037 0.068037 0.068037 F\n",
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],
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"volume": 279.43255276386526,
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"formula_full": "Hg6 S4 F4",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
}
]
}