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{
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"results": [
{
"id": "jvasp-109005",
"created_at": "2022-09-04T14:38:15.529099Z",
"updated_at": "2022-09-04T14:38:15.529115Z",
"structure_string": "Rb2 Na1 In1 Br6\n1.0\n6.762561 -0.000000 3.904366\n2.254187 6.375804 3.904366\n-0.000000 -0.000000 7.808733\nRb Na In Br\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 Na\n0.000000 0.000000 0.000000 In\n0.756363 0.243637 0.243638 Br\n0.243637 0.243637 0.756363 Br\n0.243638 0.756362 0.756363 Br\n0.243638 0.756362 0.243637 Br\n0.756363 0.243637 0.756363 Br\n0.756363 0.756362 0.243638 Br\n",
"nsites": 10,
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"volume": 336.687293792962,
"volume_molar": 20.275782753246915,
"formula_full": "Rb2 Na1 In1 Br6",
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{
"id": "jvasp-55472",
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"updated_at": "2022-09-04T14:38:11.278626Z",
"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
"nsites": 28,
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"density_atomic": 0.08676842256864503,
"volume": 322.6980411894475,
"volume_molar": 6.940475096496895,
"formula_full": "Na4 Mn4 P4 O16",
"formula_reduced": "NaMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-42723",
"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09943338531272929,
"volume": 281.59556181192886,
"volume_molar": 6.056457537938273,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-44773",
"created_at": "2022-09-04T14:38:11.830620Z",
"updated_at": "2022-09-04T14:38:11.830653Z",
"structure_string": "Li6 Fe4 O2 F10\n1.0\n5.088848 0.041801 -0.015513\n-1.633570 4.819771 -0.013455\n-1.701794 -2.396033 8.880943\nLi Fe O F\n6 4 2 10\ndirect\n0.791564 0.541550 0.083336 Li\n0.876908 0.126993 0.253693 Li\n0.541750 0.791497 0.583334 Li\n0.468273 0.218339 0.436935 Li\n0.114998 0.864945 0.729722 Li\n0.206587 0.456493 0.912970 Li\n0.291571 0.041522 0.083330 Fe\n0.041576 0.291715 0.583331 Fe\n0.364718 0.614853 0.229430 Fe\n0.718773 0.968606 0.937240 Fe\n0.544534 0.788895 0.083297 O\n0.038965 0.294527 0.083368 O\n0.118492 0.887752 0.254083 F\n0.800696 0.532595 0.583311 F\n0.635498 0.366361 0.253918 F\n0.676794 0.965778 0.418766 F\n0.367566 0.656444 0.747882 F\n0.241845 0.453020 0.418758 F\n0.282496 0.050849 0.583356 F\n0.445726 0.214812 0.912703 F\n0.880356 0.091417 0.747924 F\n0.966992 0.697698 0.912640 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"F"
],
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"density": 3.708276487197029,
"density_atomic": 0.10088087802759951,
"volume": 218.07899009345584,
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"formula_full": "Li6 Fe4 O2 F10",
"formula_reduced": "Li3Fe2OF5",
"formula_anonymous": "AB2C3D5",
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"spacegroup": 22
},
{
"id": "jvasp-109490",
"created_at": "2022-09-04T14:38:27.177279Z",
"updated_at": "2022-09-04T14:38:27.177310Z",
"structure_string": "Rb2 Li1 Ru1 F6\n1.0\n5.058136 -0.000000 2.920316\n1.686045 4.768856 2.920316\n-0.000000 -0.000000 5.840632\nRb Li Ru F\n2 1 1 6\ndirect\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.754410 0.245591 0.245591 F\n0.245591 0.245591 0.754409 F\n0.245591 0.754410 0.754409 F\n0.245591 0.754410 0.245591 F\n0.754410 0.245591 0.754409 F\n0.754410 0.754410 0.245591 F\n",
"nsites": 10,
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"elements": [
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"Ru",
"F"
],
"chemical_system": "F-Li-Rb-Ru",
"density": 4.631348790459407,
"density_atomic": 0.07097991019330434,
"volume": 140.88493452254772,
"volume_molar": 8.484289066581658,
"formula_full": "Rb2 Li1 Ru1 F6",
"formula_reduced": "Rb2LiRuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0313332195,
"spacegroup": 225
},
{
"id": "jvasp-109830",
"created_at": "2022-09-04T14:38:16.644608Z",
"updated_at": "2022-09-04T14:38:16.644619Z",
"structure_string": "Rb2 Na1 Ga1 Br6\n1.0\n6.614506 -0.000000 3.818887\n2.204835 6.236216 3.818887\n-0.000000 -0.000000 7.637773\nRb Na Ga Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.763036 0.236964 0.236964 Br\n0.236964 0.236964 0.763036 Br\n0.236965 0.763036 0.763035 Br\n0.236965 0.763036 0.236964 Br\n0.763036 0.236964 0.763036 Br\n0.763037 0.763036 0.236964 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-Na-Rb",
"density": 3.9164708591131623,
"density_atomic": 0.03174056764756501,
"volume": 315.054226850513,
"volume_molar": 18.973009011267603,
"formula_full": "Rb2 Na1 Ga1 Br6",
"formula_reduced": "Rb2NaGaBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-57386",
"created_at": "2022-09-04T14:38:15.523406Z",
"updated_at": "2022-09-04T14:38:15.523426Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ba-Cl-Fe-O",
"density": 4.378308280055002,
"density_atomic": 0.046903892700773865,
"volume": 511.684609060263,
"volume_molar": 12.83931975202698,
"formula_full": "Ba6 Fe4 Cl4 O10",
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},
{
"id": "jvasp-24945",
"created_at": "2022-09-04T14:38:16.654037Z",
"updated_at": "2022-09-04T14:38:16.654067Z",
"structure_string": "Na4 Li8 P4 O16\n1.0\n4.920396 0.000000 0.000000\n-0.000000 6.893028 0.000000\n0.000000 0.000000 9.985299\nNa Li P O\n4 8 4 16\ndirect\n0.239070 0.750000 0.112639 Na\n0.260930 0.750000 0.612639 Na\n0.760931 0.250000 0.887362 Na\n0.739071 0.250000 0.387361 Na\n0.790936 0.500357 0.655955 Li\n0.290936 0.000357 0.844045 Li\n0.709065 0.999643 0.155955 Li\n0.209065 0.499643 0.344045 Li\n0.709065 0.500357 0.155955 Li\n0.209065 0.000357 0.344045 Li\n0.790936 0.999643 0.655955 Li\n0.290936 0.499643 0.844045 Li\n0.702640 0.750000 0.402633 P\n0.797361 0.750000 0.902633 P\n0.297361 0.250000 0.597367 P\n0.202640 0.250000 0.097367 P\n0.242378 0.250000 0.443357 O\n0.257622 0.250000 0.943357 O\n0.111697 0.750000 0.880386 O\n0.888303 0.250000 0.119614 O\n0.674259 0.565388 0.837928 O\n0.825742 0.565388 0.337928 O\n0.174259 0.434612 0.662072 O\n0.742379 0.750000 0.056643 O\n0.611698 0.250000 0.619614 O\n0.325742 0.065388 0.162072 O\n0.674259 0.934613 0.837928 O\n0.325742 0.434612 0.162072 O\n0.757622 0.750000 0.556643 O\n0.174259 0.065388 0.662072 O\n0.388303 0.750000 0.380386 O\n0.825742 0.934613 0.337928 O\n",
"nsites": 32,
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],
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"density_atomic": 0.09448846744067514,
"volume": 338.66566859168597,
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"formula_full": "Na4 Li8 P4 O16",
"formula_reduced": "NaLi2PO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.6242360625,
"spacegroup": 62
},
{
"id": "jvasp-43720",
"created_at": "2022-09-04T14:38:14.124558Z",
"updated_at": "2022-09-04T14:38:14.124581Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n5.032151 -0.041969 -0.001430\n1.541425 4.819793 0.000858\n0.772138 2.408463 4.493815\nLi Fe O F\n4 2 4 2\ndirect\n0.500572 0.998599 0.498744 Li\n0.000574 0.498595 0.498704 Li\n0.500597 0.669110 0.157680 Li\n0.500611 0.328030 0.839807 Li\n0.000605 0.808217 0.879414 Fe\n0.000595 0.188919 0.118017 Fe\n0.765496 0.589338 0.834716 O\n0.235701 0.071813 0.834704 O\n0.235688 0.407819 0.162708 O\n0.765500 0.925342 0.162710 O\n0.742576 0.252054 0.498722 F\n0.258607 0.745102 0.498709 F\n",
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"elements": [
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],
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"density_atomic": 0.10981674001950423,
"volume": 109.27295781926067,
"volume_molar": 5.483809443742754,
"formula_full": "Li4 Fe2 O4 F2",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 12
},
{
"id": "jvasp-9771",
"created_at": "2022-09-04T14:38:15.486940Z",
"updated_at": "2022-09-04T14:38:15.486959Z",
"structure_string": "Ba2 Dy1 Sb1 O6\n1.0\n5.203314 0.000000 3.004134\n1.734438 4.905731 3.004134\n0.000000 0.000000 6.008269\nBa Dy Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.499999 Sb\n0.262890 0.737110 0.737109 O\n0.262890 0.737110 0.262890 O\n0.737109 0.262890 0.737109 O\n0.262890 0.262890 0.737110 O\n0.737109 0.262890 0.262890 O\n0.737110 0.737110 0.262889 O\n",
"nsites": 10,
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],
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"volume": 153.36742773535948,
"volume_molar": 9.23600237821463,
"formula_full": "Ba2 Dy1 Sb1 O6",
"formula_reduced": "Ba2DySbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.744556554,
"spacegroup": 225
},
{
"id": "jvasp-117389",
"created_at": "2022-09-04T14:38:27.181874Z",
"updated_at": "2022-09-04T14:38:27.181894Z",
"structure_string": "Ca3 Tb1 Mn4 O12\n1.0\n7.496390 -0.000000 0.000000\n0.000000 5.281788 0.012758\n-0.000000 0.002600 5.383361\nTb Ca Mn O\n1 3 4 12\ndirect\n-0.000000 0.488865 0.444934 Tb\n-0.000000 0.009959 0.952612 Ca\n0.500000 0.508786 0.545247 Ca\n0.500000 0.989214 0.047005 Ca\n0.251986 0.998281 0.500417 Mn\n0.747921 0.501263 0.996491 Mn\n0.748014 0.998281 0.500417 Mn\n0.252079 0.501263 0.996491 Mn\n-0.000000 0.916373 0.517011 O\n-0.000000 0.576568 0.017213 O\n0.206681 0.295808 0.705754 O\n0.796435 0.213535 0.215021 O\n0.716128 0.703201 0.295399 O\n0.793319 0.295808 0.705754 O\n0.283872 0.703201 0.295399 O\n0.710073 0.794525 0.792895 O\n0.500000 0.421469 0.983850 O\n0.203565 0.213535 0.215021 O\n0.289927 0.794525 0.792895 O\n0.500000 0.075541 0.480175 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.382460811124187,
"density_atomic": 0.09383046318721201,
"volume": 213.1503918945352,
"volume_molar": 6.418108315190271,
"formula_full": "Ca3 Tb1 Mn4 O12",
"formula_reduced": "Ca3TbMn4O12",
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"spacegroup": 6
},
{
"id": "jvasp-108596",
"created_at": "2022-09-04T14:38:12.171769Z",
"updated_at": "2022-09-04T14:38:12.171791Z",
"structure_string": "Rb2 Ga1 Ag1 F6\n1.0\n5.300098 -0.000000 3.060013\n1.766699 4.996980 3.060013\n-0.000000 -0.000000 6.120026\nRb Ga Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.777830 0.222170 0.222170 F\n0.222170 0.222170 0.777830 F\n0.222170 0.777830 0.777830 F\n0.222170 0.777830 0.222170 F\n0.777830 0.222170 0.777830 F\n0.777830 0.777830 0.222169 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.06169574625728061,
"volume": 162.0857288653011,
"volume_molar": 9.761030744140383,
"formula_full": "Rb2 Ga1 Ag1 F6",
"formula_reduced": "Rb2GaAgF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}