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{
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"results": [
{
"id": "jvasp-20392",
"created_at": "2022-09-04T14:37:47.174144Z",
"updated_at": "2022-09-04T14:37:47.174163Z",
"structure_string": "Yb4 Mg8\n1.0\n3.087312 -5.347383 0.000000\n3.087312 5.347383 -0.000000\n-0.000000 -0.000000 9.997388\nYb Mg\n4 8\ndirect\n0.666667 0.333333 0.061024 Yb\n0.333333 0.666667 0.561024 Yb\n0.333333 0.666667 0.938976 Yb\n0.666667 0.333333 0.438976 Yb\n0.168750 0.337500 0.250000 Mg\n0.337500 0.168750 0.750000 Mg\n0.831249 0.168750 0.750000 Mg\n0.168750 0.831249 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.831249 0.662499 0.750000 Mg\n0.662499 0.831249 0.250000 Mg\n",
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{
"id": "jvasp-3297",
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"updated_at": "2022-09-04T14:36:10.903512Z",
"structure_string": "K3 Ag3 As2\n1.0\n5.531833 -0.005400 5.620430\n2.298446 5.031734 5.620430\n-0.008413 -0.005400 7.886085\nK Ag As\n3 3 2\ndirect\n0.089941 0.089941 0.089941 K\n0.910060 0.910058 0.910058 K\n0.500001 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000001 0.500000 0.499999 Ag\n0.756634 0.756632 0.756632 As\n0.243367 0.243367 0.243367 As\n",
"nsites": 8,
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"formula_full": "K3 Ag3 As2",
"formula_reduced": "K3Ag3As2",
"formula_anonymous": "A2B3C3",
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"spacegroup": 166
},
{
"id": "jvasp-9737",
"created_at": "2022-09-04T14:37:17.725302Z",
"updated_at": "2022-09-04T14:37:17.725331Z",
"structure_string": "Li6 Sb2 O8\n1.0\n0.000000 5.150957 -0.022458\n6.131521 0.000000 0.000000\n0.000000 -1.630937 -4.863307\nLi Sb O\n6 2 8\ndirect\n0.250000 0.430161 0.500000 Li\n0.750000 0.569839 0.500001 Li\n0.250000 0.610875 0.000000 Li\n0.750001 0.389124 0.000000 Li\n0.750000 0.148526 0.500001 Li\n0.250000 0.851474 0.500000 Li\n0.250000 0.145527 0.000000 Sb\n0.750001 0.854473 0.000000 Sb\n0.507596 0.102934 0.773597 O\n0.521684 0.636512 0.753600 O\n0.021684 0.363488 0.753600 O\n0.478316 0.363488 0.246401 O\n0.492405 0.897066 0.226404 O\n0.007595 0.897066 0.773597 O\n0.978317 0.636512 0.246401 O\n0.992405 0.102934 0.226404 O\n",
"nsites": 16,
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"elements": [
"Li",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb",
"density": 4.460117112380335,
"density_atomic": 0.10401539376348473,
"volume": 153.82338537679894,
"volume_molar": 5.789662993242555,
"formula_full": "Li6 Sb2 O8",
"formula_reduced": "Li3SbO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.6879737625,
"spacegroup": 13
},
{
"id": "jvasp-41700",
"created_at": "2022-09-04T14:37:41.510441Z",
"updated_at": "2022-09-04T14:37:41.510463Z",
"structure_string": "Ca2 Mg1 Tl1\n1.0\n-0.000000 3.859515 3.859515\n3.859515 -0.000000 3.859515\n3.859515 3.859515 0.000000\nCa Mg Tl\n2 1 1\ndirect\n0.499999 0.499999 0.499999 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Mg\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
"Ca",
"Mg",
"Tl"
],
"chemical_system": "Ca-Mg-Tl",
"density": 4.460263257683867,
"density_atomic": 0.03478818702331338,
"volume": 114.98155961158284,
"volume_molar": 17.310878419632072,
"formula_full": "Ca2 Mg1 Tl1",
"formula_reduced": "Ca2MgTl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-86460",
"created_at": "2022-09-04T14:36:16.156327Z",
"updated_at": "2022-09-04T14:36:16.156341Z",
"structure_string": "Ca1 As2 O6\n1.0\n4.916251 0.000000 0.000000\n-2.458126 4.257598 -0.000000\n0.000000 -0.000000 5.085433\nCa As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.376554 0.376555 0.706024 O\n0.623445 -0.000000 0.706024 O\n-0.000000 0.623446 0.706024 O\n0.376554 -0.000000 0.293975 O\n-0.000000 0.376555 0.293975 O\n0.623445 0.623446 0.293975 O\n",
"nsites": 9,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Ca-O",
"density": 4.460292594549438,
"density_atomic": 0.08455043991695606,
"volume": 106.44533616666739,
"volume_molar": 7.122542196013221,
"formula_full": "Ca1 As2 O6",
"formula_reduced": "Ca(AsO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 162
},
{
"id": "jvasp-115057",
"created_at": "2022-09-04T14:38:44.594273Z",
"updated_at": "2022-09-04T14:38:44.594304Z",
"structure_string": "Zn1 Ge1 S2\n1.0\n3.717224 0.000000 0.000000\n-1.858612 3.219211 0.000000\n-0.000000 0.000000 6.289737\nZn Ge S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Ge\n0.333334 0.666667 0.728501 S\n0.666666 0.333334 0.271499 S\n",
"nsites": 4,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Ge-S-Zn",
"density": 4.460509615761823,
"density_atomic": 0.05314462288711307,
"volume": 75.26631637779391,
"volume_molar": 11.331608792844209,
"formula_full": "Zn1 Ge1 S2",
"formula_reduced": "ZnGeS2",
"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-64803",
"created_at": "2022-09-04T14:35:56.805885Z",
"updated_at": "2022-09-04T14:35:56.805913Z",
"structure_string": "Ba4 Co1 Cl1\n1.0\n0.000000 4.929847 4.929847\n4.929847 -0.000000 4.929847\n4.929847 4.929847 -0.000000\nBa Co Cl\n4 1 1\ndirect\n0.124116 0.625295 0.625295 Ba\n0.625295 0.625295 0.625295 Ba\n0.625295 0.124116 0.625295 Ba\n0.625295 0.625295 0.124116 Ba\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
"Ba",
"Co",
"Cl"
],
"chemical_system": "Ba-Cl-Co",
"density": 4.460652293914821,
"density_atomic": 0.025039227832081148,
"volume": 239.62400279423102,
"volume_molar": 24.050824571691543,
"formula_full": "Ba4 Co1 Cl1",
"formula_reduced": "Ba4CoCl",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.5408131412499999,
"spacegroup": 216
},
{
"id": "jvasp-102739",
"created_at": "2022-09-04T14:36:55.043038Z",
"updated_at": "2022-09-04T14:36:55.043068Z",
"structure_string": "K2 Zn3 Ge1 As4\n1.0\n7.670525 0.066020 0.000000\n-5.502328 5.344689 0.000000\n-0.000000 -0.000000 5.821123\nK Zn Ge As\n2 3 1 4\ndirect\n0.500000 -0.000000 0.247947 K\n-0.000000 0.500000 0.752053 K\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Ge\n0.645526 0.866874 0.755739 As\n0.133126 0.354474 0.244260 As\n0.866874 0.645526 0.244260 As\n0.354474 0.133126 0.755739 As\n",
"nsites": 10,
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"elements": [
"K",
"Zn",
"Ge",
"As"
],
"chemical_system": "As-Ge-K-Zn",
"density": 4.460668700333534,
"density_atomic": 0.04153502096083186,
"volume": 240.76068264008217,
"volume_molar": 14.498947203322633,
"formula_full": "K2 Zn3 Ge1 As4",
"formula_reduced": "K2Zn3GeAs4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 0.3836970150000001,
"spacegroup": 21
},
{
"id": "jvasp-22891",
"created_at": "2022-09-04T14:38:31.153864Z",
"updated_at": "2022-09-04T14:38:31.153883Z",
"structure_string": "K8 Er4 F20\n1.0\n6.548286 0.000000 0.000000\n0.000000 7.211832 0.000000\n0.000000 0.000000 10.734595\nK Er F\n8 4 20\ndirect\n0.538820 0.241357 0.170665 K\n0.461180 0.741357 0.829336 K\n0.961181 0.241357 0.670665 K\n0.038820 0.741357 0.329336 K\n0.538817 0.748638 0.170664 K\n0.461184 0.248638 0.829337 K\n0.961184 0.748638 0.670664 K\n0.038816 0.248638 0.329337 K\n0.064879 0.995002 0.003088 Er\n0.935122 0.495002 0.996913 Er\n0.564879 0.495002 0.496912 Er\n0.435122 0.995002 0.503088 Er\n0.849771 0.208941 0.925963 F\n0.849769 0.781065 0.925963 F\n0.150232 0.281065 0.074037 F\n0.896785 0.495004 0.487581 F\n0.103216 0.995003 0.512420 F\n0.603216 0.495004 0.987581 F\n0.396784 0.995003 0.012420 F\n0.150230 0.708941 0.074038 F\n0.349770 0.708941 0.574038 F\n0.373123 0.495003 0.331460 F\n0.341502 0.995001 0.307471 F\n0.658499 0.495001 0.692530 F\n0.158498 0.995001 0.807471 F\n0.841502 0.495001 0.192530 F\n0.349769 0.281065 0.574038 F\n0.626878 0.995003 0.668540 F\n0.126878 0.495003 0.831461 F\n0.873123 0.995003 0.168540 F\n0.650230 0.208941 0.425963 F\n0.650232 0.781065 0.425963 F\n",
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"elements": [
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"Er",
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"density": 4.460673969990664,
"density_atomic": 0.06312350042371279,
"volume": 506.94273583058424,
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"formula_full": "K8 Er4 F20",
"formula_reduced": "K2ErF5",
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"spacegroup": 62
},
{
"id": "jvasp-98409",
"created_at": "2022-09-04T14:35:46.195832Z",
"updated_at": "2022-09-04T14:35:46.195849Z",
"structure_string": "H16 Pt2 O12\n1.0\n4.172300 3.641201 -0.274649\n-4.168142 3.643803 0.237419\n0.023327 -0.025676 7.329792\nH Pt O\n16 2 12\ndirect\n0.028843 0.025707 0.525787 H\n0.275694 0.121931 0.256949 H\n0.895105 0.376167 0.152626 H\n0.174142 0.527799 0.160208 H\n0.608335 0.116676 0.664657 H\n0.493045 0.832138 0.673872 H\n0.121039 0.591474 0.830443 H\n0.777534 0.400148 0.897273 H\n0.583967 0.226429 0.389038 H\n0.459715 0.547352 0.007183 H\n0.535510 0.473469 0.502143 H\n0.839315 0.748081 0.001552 H\n0.870943 0.832013 0.297405 H\n0.063565 0.051380 -0.020661 H\n0.157811 0.156851 0.727630 H\n0.381125 0.782534 0.412931 H\n0.009652 0.499355 0.502454 Pt\n0.510769 0.007228 0.005847 Pt\n0.602584 -0.035931 0.743404 O\n0.960720 0.573990 0.760263 O\n0.684465 0.354984 0.011796 O\n0.359676 0.656013 0.514864 O\n0.334393 0.661352 0.011438 O\n0.207007 0.146900 0.919309 O\n0.833407 0.885733 0.080620 O\n0.886382 0.815392 0.434789 O\n0.137402 0.178073 0.581608 O\n0.055631 0.405005 0.235962 O\n0.651117 0.338295 0.497808 O\n0.427507 0.046218 0.266541 O\n",
"nsites": 30,
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"O"
],
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"density_atomic": 0.13469873891516407,
"volume": 222.7192343567121,
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"formula_full": "H16 Pt2 O12",
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"formula_anonymous": "AB6C8",
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"spacegroup": 1
},
{
"id": "jvasp-4080",
"created_at": "2022-09-04T14:36:46.004371Z",
"updated_at": "2022-09-04T14:36:46.004398Z",
"structure_string": "Pd1 Se2 Br6\n1.0\n4.655152 -0.134872 -0.123127\n-0.413425 7.000646 0.003691\n-1.029467 -2.515726 8.539883\nPd Se Br\n1 2 6\ndirect\n0.000000 0.500000 0.500000 Pd\n0.661365 0.260889 0.288119 Se\n0.338635 0.739111 0.711880 Se\n0.325002 0.638954 0.347786 Br\n0.674998 0.361046 0.652213 Br\n0.737853 0.306874 0.043785 Br\n0.077726 0.020439 0.714976 Br\n0.922273 -0.020439 0.285023 Br\n0.262146 0.693126 0.956214 Br\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.460932244618788,
"density_atomic": 0.032507523510792086,
"volume": 276.85898610554307,
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"formula_full": "Pd1 Se2 Br6",
"formula_reduced": "Pd(SeBr3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 2
},
{
"id": "jvasp-114281",
"created_at": "2022-09-04T14:38:40.136183Z",
"updated_at": "2022-09-04T14:38:40.136201Z",
"structure_string": "Ga2 N2 O2\n1.0\n-1.959881 1.959881 4.832110\n1.959881 -1.959881 4.832110\n1.959881 1.959881 -4.832110\nGa N O\n2 2 2\ndirect\n0.008884 0.008884 0.000000 Ga\n0.758884 0.258884 0.500001 Ga\n0.530473 0.030473 0.500001 N\n0.780473 0.780473 0.000000 N\n0.210722 0.210722 0.000000 O\n0.960722 0.460722 0.500001 O\n",
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"elements": [
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"N",
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],
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"density": 4.461129024549184,
"density_atomic": 0.0808155702106231,
"volume": 74.24311904701884,
"volume_molar": 7.451708556043075,
"formula_full": "Ga2 N2 O2",
"formula_reduced": "GaNO",
"formula_anonymous": "ABC",
"energy_above_hull": 2.138533025,
"spacegroup": 109
}
]
}