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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-elements&page=705",
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"results": [
{
"id": "jvasp-52874",
"created_at": "2022-09-04T14:37:06.351986Z",
"updated_at": "2022-09-04T14:37:06.352010Z",
"structure_string": "Ba2 H8 Br4 O4\n1.0\n4.828167 3.545454 -2.090145\n-4.828167 3.545454 2.090145\n-0.007890 0.000000 8.367172\nBa H Br O\n2 8 4 4\ndirect\n0.899191 0.899191 0.750000 Ba\n0.100808 0.100808 0.250000 Ba\n0.604941 0.753266 0.368133 H\n0.395058 0.246733 0.631867 H\n0.246733 0.395058 0.868132 H\n0.753266 0.604941 0.131867 H\n0.590354 0.767336 0.049572 H\n0.232663 0.409645 0.549572 H\n0.409645 0.232663 0.950428 H\n0.767336 0.590354 0.450428 H\n0.741728 0.304926 0.852481 Br\n0.304926 0.741728 0.647519 Br\n0.258271 0.695073 0.147519 Br\n0.695073 0.258271 0.352481 Br\n0.748509 0.762709 0.058287 O\n0.251490 0.237290 0.941712 O\n0.237290 0.251490 0.558287 O\n0.762709 0.748509 0.441712 O\n",
"nsites": 18,
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"elements": [
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"density": 3.864147419711865,
"density_atomic": 0.0628618267693806,
"volume": 286.3422990559293,
"volume_molar": 9.579964613649006,
"formula_full": "Ba2 H8 Br4 O4",
"formula_reduced": "BaH4(BrO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.768442353333333,
"spacegroup": 15
},
{
"id": "jvasp-51702",
"created_at": "2022-09-04T14:38:28.101020Z",
"updated_at": "2022-09-04T14:38:28.101042Z",
"structure_string": "Ba2 H10 Br2 O6\n1.0\n4.596794 0.000000 -0.000000\n0.000000 4.596794 -0.000000\n0.000000 -0.000000 11.729607\nBa H Br O\n2 10 2 6\ndirect\n0.500000 0.000000 0.808873 Ba\n0.000000 0.500000 0.191128 Ba\n0.500000 0.000000 0.518479 H\n0.000000 0.500000 0.481521 H\n0.500000 0.319389 0.379276 H\n0.180611 0.000000 0.379276 H\n0.500000 0.680610 0.379276 H\n0.000000 0.819389 0.620724 H\n0.000000 0.180611 0.620724 H\n0.319389 0.500000 0.620724 H\n0.680610 0.500000 0.620724 H\n0.819389 0.000000 0.379276 H\n0.000000 0.500000 0.902754 Br\n0.500000 0.000000 0.097246 Br\n0.000000 0.500000 0.564555 O\n0.500000 0.500000 0.671298 O\n0.000000 0.000000 0.671298 O\n0.000000 0.000000 0.328702 O\n0.500000 0.500000 0.328702 O\n0.500000 0.000000 0.435446 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"H",
"Br",
"O"
],
"chemical_system": "Ba-Br-H-O",
"density": 3.621442735677527,
"density_atomic": 0.08069310940350966,
"volume": 247.85263757762846,
"volume_molar": 7.463017356148719,
"formula_full": "Ba2 H10 Br2 O6",
"formula_reduced": "BaH5BrO3",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.2208500575,
"spacegroup": 129
},
{
"id": "jvasp-85234",
"created_at": "2022-09-04T14:37:19.209742Z",
"updated_at": "2022-09-04T14:37:19.209753Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.242291 0.000000 0.000000\n0.000000 7.153801 -2.328902\n0.000000 -0.013177 9.304047\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.225182 0.054753 Ba\n0.250000 0.224171 0.557403 Ba\n0.750000 0.775828 0.442598 Ba\n0.750000 0.774818 0.945247 Ba\n0.250000 0.783345 0.696350 Ge\n0.750000 0.216654 0.303650 Ge\n0.250000 0.609609 0.900643 Te\n0.250000 0.610495 0.405418 Te\n0.750000 0.389505 0.594583 Te\n0.750000 0.390390 0.099357 Te\n0.505260 -0.004064 0.751273 Se\n0.005260 0.004064 0.248727 Se\n0.494740 0.004064 0.248727 Se\n0.994740 -0.004064 0.751273 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ge",
"Te",
"Se"
],
"chemical_system": "Ba-Ge-Se-Te",
"density": 5.241369271079173,
"density_atomic": 0.029056519837272487,
"volume": 481.8195736586935,
"volume_molar": 20.725609239256006,
"formula_full": "Ba4 Ge2 Te4 Se4",
"formula_reduced": "Ba2Ge(TeSe)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.6189500223809523,
"spacegroup": 11
},
{
"id": "jvasp-112970",
"created_at": "2022-09-04T14:38:46.030627Z",
"updated_at": "2022-09-04T14:38:46.030654Z",
"structure_string": "Ba4 Ge4 Pb4 O16\n1.0\n6.265355 -0.000000 0.000000\n0.000000 7.647312 0.000000\n-0.000000 -0.000000 10.313548\nBa Ge Pb O\n4 4 4 16\ndirect\n0.475465 0.750153 0.788909 Ba\n0.975465 0.749847 0.211091 Ba\n0.024535 0.249847 0.288909 Ba\n0.524536 0.250153 0.711091 Ba\n0.518635 0.960169 0.089339 Ge\n0.018635 0.539831 0.910661 Ge\n0.981366 0.039831 0.589339 Ge\n0.481366 0.460169 0.410661 Ge\n0.565714 0.443016 0.091020 Pb\n0.065714 0.056983 0.908980 Pb\n0.934287 0.556983 0.591020 Pb\n0.434287 0.943016 0.408980 Pb\n0.798346 0.514919 0.801196 O\n0.298345 0.985081 0.198804 O\n0.410803 0.237870 0.447529 O\n0.910803 0.262130 0.552472 O\n0.089198 0.762130 0.947529 O\n0.589198 0.737869 0.052471 O\n0.256156 0.552630 0.334603 O\n0.937466 0.442197 0.060619 O\n0.243844 0.447370 0.834603 O\n0.743845 0.052630 0.165397 O\n0.562535 0.557803 0.560620 O\n0.062535 0.942197 0.439381 O\n0.201655 0.014919 0.698804 O\n0.437465 0.057803 0.939381 O\n0.756157 0.947369 0.665397 O\n0.701655 0.485081 0.301196 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ge",
"Pb",
"O"
],
"chemical_system": "Ba-Ge-O-Pb",
"density": 6.467555587669123,
"density_atomic": 0.056662462481382535,
"volume": 494.15430911072565,
"volume_molar": 10.628095737947644,
"formula_full": "Ba4 Ge4 Pb4 O16",
"formula_reduced": "BaGePbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.3992852485714282,
"spacegroup": 19
},
{
"id": "jvasp-62061",
"created_at": "2022-09-04T14:36:03.679907Z",
"updated_at": "2022-09-04T14:36:03.679933Z",
"structure_string": "Ba3 Ge2 B6 O16\n1.0\n-5.142251 0.018122 -0.006274\n-0.218176 -7.680988 -0.021306\n1.910599 1.832360 8.287197\nBa Ge B O\n3 2 6 16\ndirect\n0.500000 0.500000 0.000000 Ba\n0.383006 0.919971 0.740943 Ba\n0.616994 0.080030 0.259057 Ba\n0.772316 0.669429 0.442539 Ge\n0.227685 0.330571 0.557461 Ge\n0.039597 0.193878 0.971793 B\n0.960403 0.806122 0.028207 B\n0.969570 0.591754 0.755137 B\n0.807112 0.254455 0.704607 B\n0.192888 0.745545 0.295393 B\n0.030430 0.408246 0.244863 B\n0.133120 0.562122 0.203337 O\n0.913942 0.274544 0.095808 O\n0.086059 0.725457 0.904192 O\n0.304987 0.176623 0.995018 O\n0.695014 0.823378 0.004982 O\n0.866881 0.437879 0.796664 O\n0.765752 0.675383 0.645767 O\n0.789881 0.453566 0.319666 O\n0.514732 0.215806 0.630002 O\n0.485269 0.784195 0.369999 O\n0.210119 0.546434 0.680335 O\n0.128423 0.868701 0.182200 O\n0.953473 0.202644 0.571335 O\n0.046527 0.797356 0.428665 O\n0.234248 0.324617 0.354234 O\n0.871577 0.131299 0.817801 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ba",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ba-Ge-O",
"density": 4.4582713327825845,
"density_atomic": 0.08255218642545165,
"volume": 327.0658376126987,
"volume_molar": 7.294950044040646,
"formula_full": "Ba3 Ge2 B6 O16",
"formula_reduced": "Ba3Ge2(B3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy_above_hull": 3.049022270740741,
"spacegroup": 2
},
{
"id": "jvasp-106639",
"created_at": "2022-09-04T14:38:48.650493Z",
"updated_at": "2022-09-04T14:38:48.650517Z",
"structure_string": "Ba2 Gd1 U1 O6\n1.0\n5.408504 -0.000000 3.122601\n1.802835 5.099187 3.122601\n-0.000000 -0.000000 6.245203\nBa Gd U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.499999 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 U\n0.756596 0.243403 0.243403 O\n0.243402 0.756597 0.756596 O\n0.243402 0.756597 0.243403 O\n0.756596 0.243403 0.756597 O\n0.243403 0.243403 0.756596 O\n0.756595 0.756597 0.243403 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"U",
"O"
],
"chemical_system": "Ba-Gd-O-U",
"density": 7.38436461820213,
"density_atomic": 0.058059774692973506,
"volume": 172.23628670419586,
"volume_molar": 10.37231162512384,
"formula_full": "Ba2 Gd1 U1 O6",
"formula_reduced": "Ba2GdUO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.816990244,
"spacegroup": 225
},
{
"id": "jvasp-35742",
"created_at": "2022-09-04T14:37:19.503996Z",
"updated_at": "2022-09-04T14:37:19.504023Z",
"structure_string": "Ba1 Ga1 Sn1 H1\n1.0\n2.297163 -3.978804 -0.000000\n2.297163 3.978804 0.000000\n0.000000 -0.000000 5.369202\nBa Ga Sn H\n1 1 1 1\ndirect\n-0.000000 0.000000 0.000147 Ba\n0.666666 0.333333 0.413741 Ga\n0.333333 0.666666 0.543755 Sn\n0.666666 0.333333 0.086054 H\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"Sn",
"H"
],
"chemical_system": "Ba-Ga-H-Sn",
"density": 5.528463419705983,
"density_atomic": 0.040754530461569516,
"volume": 98.14859733869092,
"volume_molar": 14.776616714253954,
"formula_full": "Ba1 Ga1 Sn1 H1",
"formula_reduced": "BaGaSnH",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.4346049987499999,
"spacegroup": 156
},
{
"id": "jvasp-101232",
"created_at": "2022-09-04T14:36:40.996260Z",
"updated_at": "2022-09-04T14:36:40.996281Z",
"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Si",
"Se"
],
"chemical_system": "Ba-Ga-Se-Si",
"density": 4.8031338423948196,
"density_atomic": 0.03714932036423123,
"volume": 269.18392858751673,
"volume_molar": 16.210635082838138,
"formula_full": "Ba1 Ga2 Si1 Se6",
"formula_reduced": "BaGa2SiSe6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.1476809419999998,
"spacegroup": 1
},
{
"id": "jvasp-106846",
"created_at": "2022-09-04T14:36:45.906602Z",
"updated_at": "2022-09-04T14:36:45.906622Z",
"structure_string": "Ba1 Ga2 Si1 S6\n1.0\n5.993393 0.022882 -1.400718\n-1.176347 6.048658 -1.052870\n-0.049526 0.041928 6.385950\nBa Ga Si S\n1 2 1 6\ndirect\n0.469521 0.457671 0.443441 Ba\n0.998026 0.845686 0.265994 Ga\n0.263455 0.984416 0.858410 Ga\n0.844882 0.274512 0.995552 Si\n0.036739 0.711036 0.581899 S\n0.591320 0.049761 0.734940 S\n0.711954 0.575882 0.017470 S\n0.896590 0.190434 0.313701 S\n0.345240 0.899780 0.198530 S\n0.158311 0.326867 0.906104 S\n",
"nsites": 10,
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"elements": [
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"Ga",
"Si",
"S"
],
"chemical_system": "Ba-Ga-S-Si",
"density": 3.565347269243741,
"density_atomic": 0.04317966393279689,
"volume": 231.59050092570433,
"volume_molar": 13.946705952535018,
"formula_full": "Ba1 Ga2 Si1 S6",
"formula_reduced": "BaGa2SiS6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 1
},
{
"id": "jvasp-36190",
"created_at": "2022-09-04T14:37:13.797241Z",
"updated_at": "2022-09-04T14:37:13.797263Z",
"structure_string": "Ba1 Ga1 Si1 H1\n1.0\n2.154842 -3.732295 -0.000000\n2.154842 3.732295 0.000000\n0.000000 -0.000000 5.254763\nBa Ga Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.001004 Ba\n0.666667 0.333332 0.457940 Ga\n0.333332 0.666667 0.545887 Si\n0.666667 0.333332 0.121469 H\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.639278658634996,
"density_atomic": 0.047324438259760855,
"volume": 84.52292614746429,
"volume_molar": 12.725223967677861,
"formula_full": "Ba1 Ga1 Si1 H1",
"formula_reduced": "BaGaSiH",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.13619672375,
"spacegroup": 156
},
{
"id": "jvasp-100037",
"created_at": "2022-09-04T14:36:37.602505Z",
"updated_at": "2022-09-04T14:36:37.602532Z",
"structure_string": "Ba1 Ga2 Ge1 Se6\n1.0\n6.409620 0.025931 -1.281312\n-1.316743 6.368900 -1.131126\n-0.059890 0.048914 6.656464\nBa Ga Ge Se\n1 2 1 6\ndirect\n0.004059 0.000025 0.987267 Ba\n0.814563 0.534461 0.403204 Ga\n0.547233 0.396113 0.820862 Ga\n0.396399 0.823409 0.544083 Ge\n0.253643 0.137992 0.573423 Se\n0.134627 0.591098 0.261447 Se\n0.582844 0.254134 0.136296 Se\n0.733705 0.885542 0.455243 Se\n0.895461 0.451182 0.747611 Se\n0.453097 0.741670 0.886189 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ge",
"Se"
],
"chemical_system": "Ba-Ga-Ge-Se",
"density": 5.027086789259552,
"density_atomic": 0.03677698888097576,
"volume": 271.9091558138101,
"volume_molar": 16.37475210243537,
"formula_full": "Ba1 Ga2 Ge1 Se6",
"formula_reduced": "BaGa2GeSe6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.8758356769999999,
"spacegroup": 1
},
{
"id": "jvasp-100665",
"created_at": "2022-09-04T14:36:40.473153Z",
"updated_at": "2022-09-04T14:36:40.473168Z",
"structure_string": "Ba1 Ga2 Ge1 S6\n1.0\n6.115308 0.016487 -1.238458\n-1.280620 6.053418 -1.092226\n-0.036179 0.046505 6.356507\nBa Ga Ge S\n1 2 1 6\ndirect\n0.051631 0.053466 0.066524 Ba\n0.515648 0.665939 0.242529 Ga\n0.248923 0.530134 0.658420 Ga\n0.665579 0.241168 0.520516 Ge\n0.928620 0.471385 0.793819 S\n0.801341 0.929153 0.488526 S\n0.480160 0.802133 0.928882 S\n0.335127 0.183832 0.609309 S\n0.613971 0.325554 0.187044 S\n0.173840 0.612084 0.319270 S\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Ga-Ge-S",
"density": 3.8194029892605443,
"density_atomic": 0.04245266716581565,
"volume": 235.55646011453302,
"volume_molar": 14.185541597370436,
"formula_full": "Ba1 Ga2 Ge1 S6",
"formula_reduced": "BaGa2GeS6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.220472657,
"spacegroup": 1
}
]
}