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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=structure_string&page=498",
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"results": [
{
"id": "jvasp-12369",
"created_at": "2022-09-04T14:38:35.978164Z",
"updated_at": "2022-09-04T14:38:35.978185Z",
"structure_string": "Ba8 Pb4\n1.0\n5.743665 0.000000 0.000000\n0.000000 8.621486 0.000000\n0.000000 0.000000 10.724273\nBa Pb\n8 4\ndirect\n0.250000 0.518667 0.183979 Ba\n0.749999 0.481333 0.816020 Ba\n0.250000 0.018667 0.316020 Ba\n0.749999 0.981334 0.683979 Ba\n0.749999 0.839006 0.080315 Ba\n0.250000 0.160995 0.919685 Ba\n0.749999 0.339005 0.419685 Ba\n0.250000 0.660995 0.580314 Ba\n0.250000 0.745275 0.899581 Pb\n0.749999 0.254725 0.100419 Pb\n0.250000 0.245275 0.600419 Pb\n0.749999 0.754725 0.399581 Pb\n",
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{
"id": "jvasp-101663",
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"updated_at": "2022-09-04T14:36:40.651623Z",
"structure_string": "Ba8 Pd2\n1.0\n8.018339 -0.000000 4.629390\n2.672780 7.559763 4.629390\n-0.000000 -0.000000 9.258781\nBa Pd\n8 2\ndirect\n0.380813 0.380813 0.380813 Ba\n0.380813 0.380813 0.857560 Ba\n0.380813 0.857560 0.380813 Ba\n0.869187 0.869186 0.392440 Ba\n0.869187 0.869186 0.869187 Ba\n0.857560 0.380813 0.380813 Ba\n0.869187 0.392440 0.869187 Ba\n0.392440 0.869186 0.869187 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 10,
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"elements": [
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"volume": 561.2371436821641,
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"spacegroup": 227
},
{
"id": "jvasp-42403",
"created_at": "2022-09-04T14:35:55.182723Z",
"updated_at": "2022-09-04T14:35:55.182752Z",
"structure_string": "Ba8 Pd2 O12\n1.0\n5.152585 2.974846 4.269946\n-5.152585 2.974846 4.269946\n-0.000000 -5.949693 4.269946\nBa Pd O\n8 2 12\ndirect\n0.118730 0.750001 0.381271 Ba\n0.250001 0.618730 0.881271 Ba\n0.618730 0.881272 0.250000 Ba\n0.750001 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.381272 0.118730 0.750000 Ba\n0.750001 0.381271 0.118729 Ba\n0.881272 0.250001 0.618729 Ba\n0.000000 0.000000 0.000000 Pd\n0.500001 0.500001 0.500000 Pd\n0.561474 0.227866 0.426707 O\n0.926708 0.727866 0.061473 O\n0.772136 0.573293 0.438526 O\n0.573294 0.438528 0.772134 O\n0.426708 0.561474 0.227865 O\n0.061474 0.926709 0.727865 O\n0.227866 0.426708 0.561473 O\n0.438528 0.772136 0.573292 O\n0.272135 0.938528 0.073292 O\n0.727867 0.061474 0.926707 O\n0.073293 0.272135 0.938527 O\n0.938528 0.073293 0.272134 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
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"density": 6.357324870544438,
"density_atomic": 0.05602209501882277,
"volume": 392.7022006693655,
"volume_molar": 10.749581496330388,
"formula_full": "Ba8 Pd2 O12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"id": "jvasp-100309",
"created_at": "2022-09-04T14:36:31.378292Z",
"updated_at": "2022-09-04T14:36:31.378316Z",
"structure_string": "Ba8 Pt2\n1.0\n8.062161 0.000000 4.654691\n2.687387 7.601079 4.654691\n-0.000000 -0.000000 9.309382\nBa Pt\n8 2\ndirect\n0.379398 0.379398 0.379398 Ba\n0.379398 0.379398 0.861807 Ba\n0.379398 0.861808 0.379397 Ba\n0.870602 0.870602 0.388192 Ba\n0.870602 0.870602 0.870602 Ba\n0.861808 0.379398 0.379397 Ba\n0.870602 0.388192 0.870602 Ba\n0.388193 0.870602 0.870602 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ba",
"Pt"
],
"chemical_system": "Ba-Pt",
"density": 4.333444370614064,
"density_atomic": 0.017528810078887153,
"volume": 570.4893803398928,
"volume_molar": 34.35567350492011,
"formula_full": "Ba8 Pt2",
"formula_reduced": "Ba4Pt",
"formula_anonymous": "AB4",
"energy_above_hull": 0.314133056,
"spacegroup": 227
},
{
"id": "jvasp-45332",
"created_at": "2022-09-04T14:37:06.424635Z",
"updated_at": "2022-09-04T14:37:06.424666Z",
"structure_string": "Ba8 Pt2 O12\n1.0\n7.332246 0.010515 0.054463\n0.054137 7.332053 0.054463\n0.010578 0.010515 7.332440\nBa Pt O\n8 2 12\ndirect\n0.617595 0.882406 0.249999 Ba\n0.250001 0.617594 0.882406 Ba\n0.882407 0.250001 0.617594 Ba\n0.382406 0.117595 0.750000 Ba\n0.750001 0.382406 0.117594 Ba\n0.117594 0.750000 0.382406 Ba\n0.750001 0.750001 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500001 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.073334 0.272457 0.938473 O\n0.772458 0.573335 0.438473 O\n0.561527 0.227544 0.426666 O\n0.426667 0.561527 0.227543 O\n0.227544 0.426666 0.561527 O\n0.727544 0.061528 0.926666 O\n0.926667 0.727543 0.061526 O\n0.061527 0.926666 0.727543 O\n0.438474 0.772457 0.573334 O\n0.573335 0.438474 0.772457 O\n0.938474 0.073335 0.272457 O\n0.272457 0.938473 0.073334 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.080465962244017,
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"volume": 394.182466735619,
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"formula_full": "Ba8 Pt2 O12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"id": "jvasp-22882",
"created_at": "2022-09-04T14:37:47.904171Z",
"updated_at": "2022-09-04T14:37:47.904192Z",
"structure_string": "Ba8 Ru6 O20\n1.0\n5.789395 0.000000 0.000000\n-2.894698 6.731710 -0.000000\n0.000000 0.000000 13.091076\nBa Ru O\n8 6 20\ndirect\n0.239935 0.479870 0.888272 Ba\n0.038769 0.077538 0.638344 Ba\n0.961232 0.922462 0.361656 Ba\n0.461231 0.922462 0.138344 Ba\n0.760065 0.520130 0.111728 Ba\n0.739935 0.479870 0.611729 Ba\n0.260065 0.520130 0.388272 Ba\n0.538769 0.077538 0.861657 Ba\n0.000000 0.000000 0.000000 Ru\n0.877512 0.755023 0.848916 Ru\n0.122488 0.244977 0.151084 Ru\n0.622488 0.244977 0.348916 Ru\n0.377512 0.755023 0.651085 Ru\n0.500000 0.000000 0.500000 Ru\n0.628601 0.757200 0.750000 O\n0.963239 0.926477 0.152336 O\n0.036761 0.073523 0.847664 O\n0.231925 0.463849 0.647477 O\n0.128600 0.757200 0.750000 O\n0.463239 0.926477 0.347664 O\n0.536762 0.073523 0.652336 O\n0.119006 0.780866 0.965458 O\n0.338140 0.219134 0.034542 O\n0.380994 0.219134 0.465458 O\n0.161860 0.780866 0.534542 O\n0.880995 0.219134 0.034542 O\n0.661861 0.780866 0.965458 O\n0.619006 0.780866 0.534542 O\n0.838140 0.219134 0.465458 O\n0.731926 0.463849 0.852524 O\n0.268075 0.536151 0.147476 O\n0.768075 0.536151 0.352524 O\n0.371400 0.242800 0.250000 O\n0.871400 0.242800 0.250000 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Ru",
"O"
],
"chemical_system": "Ba-O-Ru",
"density": 6.590909492582045,
"density_atomic": 0.06664153512708172,
"volume": 510.1923287806003,
"volume_molar": 9.036617701732277,
"formula_full": "Ba8 Ru6 O20",
"formula_reduced": "Ba4Ru3O10",
"formula_anonymous": "A3B4C10",
"energy_above_hull": 2.573382375294118,
"spacegroup": 64
},
{
"id": "jvasp-87869",
"created_at": "2022-09-04T14:35:51.023558Z",
"updated_at": "2022-09-04T14:35:51.023579Z",
"structure_string": "Ba8 Si16\n1.0\n6.772015 -0.000000 0.000000\n0.000000 8.983549 0.000000\n0.000000 0.000000 11.599846\nBa Si\n8 16\ndirect\n0.749999 0.985090 0.307330 Ba\n0.749999 0.485090 0.192670 Ba\n0.250000 0.514910 0.807330 Ba\n0.749999 0.160166 0.906037 Ba\n0.250000 0.839834 0.093963 Ba\n0.749999 0.660166 0.593963 Ba\n0.250000 0.339834 0.406037 Ba\n0.250000 0.014910 0.692670 Ba\n0.250000 0.918312 0.409529 Si\n0.749999 0.081688 0.590472 Si\n0.250000 0.418312 0.090472 Si\n0.749999 0.581688 0.909529 Si\n0.929236 0.306170 0.645675 Si\n0.250000 0.196876 0.964712 Si\n0.749999 0.803124 0.035288 Si\n0.929236 0.806170 0.854326 Si\n0.429237 0.193830 0.145675 Si\n0.570763 0.306170 0.645675 Si\n0.070763 0.693830 0.354326 Si\n0.070763 0.193830 0.145675 Si\n0.570763 0.806170 0.854326 Si\n0.429237 0.693830 0.354326 Si\n0.749999 0.303124 0.464712 Si\n0.250000 0.696876 0.535288 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Si",
"density": 3.642482626795938,
"density_atomic": 0.03400894547023764,
"volume": 705.6966826861244,
"volume_molar": 17.707519820837067,
"formula_full": "Ba8 Si16",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6478543899999998,
"spacegroup": 62
},
{
"id": "jvasp-10589",
"created_at": "2022-09-04T14:38:34.218754Z",
"updated_at": "2022-09-04T14:38:34.218784Z",
"structure_string": "Ba8 Si4\n1.0\n5.380712 0.000000 0.000000\n0.000000 8.415707 0.000000\n0.000000 0.000000 10.148791\nBa Si\n8 4\ndirect\n0.750000 0.478627 0.672730 Ba\n0.250000 0.521373 0.327270 Ba\n0.750000 0.978627 0.827270 Ba\n0.250000 0.021373 0.172730 Ba\n0.250000 0.146911 0.582738 Ba\n0.750000 0.853089 0.417262 Ba\n0.250000 0.646912 0.917262 Ba\n0.750000 0.353089 0.082738 Ba\n0.250000 0.748237 0.602256 Si\n0.750000 0.251764 0.397744 Si\n0.250000 0.248237 0.897744 Si\n0.750000 0.751764 0.102256 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.375558707251155,
"density_atomic": 0.026111786319079105,
"volume": 459.56258424311466,
"volume_molar": 23.06292141951162,
"formula_full": "Ba8 Si4",
"formula_reduced": "Ba2Si",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6491668466666664,
"spacegroup": 62
},
{
"id": "jvasp-98461",
"created_at": "2022-09-04T14:36:14.594477Z",
"updated_at": "2022-09-04T14:36:14.594511Z",
"structure_string": "Ba8 Si4 O16\n1.0\n5.838222 0.000000 0.000000\n0.000000 7.571656 0.000000\n0.000000 0.000000 10.295931\nBa Si O\n8 4 16\ndirect\n0.750000 0.840319 0.914909 Ba\n0.750000 0.340318 0.585091 Ba\n0.250000 0.659682 0.414909 Ba\n0.750000 0.008531 0.306368 Ba\n0.250000 0.991469 0.693632 Ba\n0.750000 0.508531 0.193632 Ba\n0.250000 0.491469 0.806368 Ba\n0.250000 0.159682 0.085091 Ba\n0.750000 0.771518 0.579929 Si\n0.250000 0.228483 0.420071 Si\n0.750000 0.271517 0.920071 Si\n0.250000 0.728483 0.079929 Si\n0.250000 0.511437 0.084330 O\n0.750000 0.488563 0.915670 O\n0.981517 0.192358 0.849153 O\n0.750000 0.692094 0.429170 O\n0.250000 0.307906 0.570830 O\n0.750000 0.192094 0.070830 O\n0.250000 0.807907 0.929169 O\n0.981517 0.692358 0.650847 O\n0.481517 0.307642 0.349153 O\n0.518483 0.192358 0.849153 O\n0.018483 0.807643 0.150847 O\n0.018483 0.307642 0.349153 O\n0.518483 0.692358 0.650847 O\n0.481517 0.807643 0.150847 O\n0.750000 0.988563 0.584329 O\n0.250000 0.011437 0.415670 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.3521321991933055,
"density_atomic": 0.06152065181451842,
"volume": 455.1317187668712,
"volume_molar": 9.78881169555297,
"formula_full": "Ba8 Si4 O16",
"formula_reduced": "Ba2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5436206485714283,
"spacegroup": 62
},
{
"id": "jvasp-20267",
"created_at": "2022-09-04T14:37:46.540674Z",
"updated_at": "2022-09-04T14:37:46.540684Z",
"structure_string": "Ba8 Sn4\n1.0\n5.664589 0.000000 0.000000\n0.000000 8.625424 0.000000\n0.000000 0.000000 10.658381\nBa Sn\n8 4\ndirect\n0.750000 0.842166 0.079491 Ba\n0.250000 0.157834 0.920509 Ba\n0.750000 0.342166 0.420509 Ba\n0.250000 0.657833 0.579491 Ba\n0.750000 0.979144 0.681735 Ba\n0.250000 0.020855 0.318265 Ba\n0.750000 0.479145 0.818265 Ba\n0.250000 0.520855 0.181735 Ba\n0.750000 0.753703 0.397453 Sn\n0.250000 0.246297 0.602547 Sn\n0.750000 0.253703 0.102547 Sn\n0.250000 0.746296 0.897453 Sn\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
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"density": 5.01722528231383,
"density_atomic": 0.02304311290700172,
"volume": 520.7629736672324,
"volume_molar": 26.13423275016872,
"formula_full": "Ba8 Sn4",
"formula_reduced": "Ba2Sn",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-91411",
"created_at": "2022-09-04T14:36:00.999015Z",
"updated_at": "2022-09-04T14:36:00.999025Z",
"structure_string": "Ba8 Sn4 S16\n1.0\n8.122023 0.000000 -2.722271\n0.000000 8.571933 0.000000\n-0.159548 0.000000 11.817070\nBa Sn S\n8 4 16\ndirect\n0.307417 0.804369 0.350063 Ba\n0.192583 0.304369 0.149937 Ba\n0.692583 0.195630 0.649937 Ba\n0.807416 0.695630 0.850063 Ba\n0.737533 0.874671 0.164399 Ba\n0.762467 0.374671 0.335601 Ba\n0.262467 0.125329 0.835601 Ba\n0.237533 0.625329 0.664399 Ba\n0.308866 0.686897 0.008707 Sn\n0.191133 0.186898 0.491293 Sn\n0.691133 0.313102 0.991293 Sn\n0.808866 0.813102 0.508707 Sn\n0.024572 0.307768 0.598955 S\n0.475427 0.807768 0.901045 S\n0.642730 0.614554 0.555102 S\n0.857270 0.114554 0.944898 S\n0.357270 0.385446 0.444898 S\n0.142730 0.885446 0.055102 S\n0.476048 0.600013 0.206254 S\n0.133984 0.481313 0.890193 S\n0.523951 0.399986 0.793746 S\n0.976048 0.899986 0.706254 S\n0.866016 0.518686 0.109807 S\n0.633984 0.018686 0.390194 S\n0.524572 0.192231 0.098955 S\n0.366016 0.981313 0.609806 S\n0.023951 0.100014 0.293746 S\n0.975427 0.692231 0.401045 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ba-S-Sn",
"density": 4.230421513609841,
"density_atomic": 0.03418810424084459,
"volume": 818.9983218358258,
"volume_molar": 17.61472562963973,
"formula_full": "Ba8 Sn4 S16",
"formula_reduced": "Ba2SnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0003719485714284,
"spacegroup": 14
},
{
"id": "jvasp-22926",
"created_at": "2022-09-04T14:37:31.177542Z",
"updated_at": "2022-09-04T14:37:31.177561Z",
"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n4.173042 0.000000 -0.000000\n-2.086522 9.057908 -0.000000\n-0.000000 -0.000000 26.737411\nTb Ba Cd S\n4 8 6 20\ndirect\n0.079663 0.159326 0.253563 Tb\n0.496102 0.992203 0.499429 Tb\n0.920337 0.840675 0.753563 Tb\n0.503898 0.007797 0.999429 Tb\n0.160763 0.321527 0.390919 Ba\n0.839237 0.678474 0.890919 Ba\n0.163104 0.326208 0.110787 Ba\n0.836896 0.673792 0.610787 Ba\n0.575350 0.150701 0.655988 Ba\n0.424650 0.849299 0.155988 Ba\n0.405165 0.810331 0.339547 Ba\n0.594835 0.189669 0.839547 Ba\n0.155494 0.310990 0.543806 Cd\n0.844506 0.689011 0.043807 Cd\n0.162324 0.324647 0.961436 Cd\n0.837676 0.675353 0.461436 Cd\n0.217236 0.434472 0.732592 Cd\n0.782764 0.565528 0.232592 Cd\n0.989685 0.979370 0.070493 S\n0.576725 0.153452 0.321046 S\n0.983426 0.966851 0.432193 S\n0.423275 0.846548 0.821046 S\n0.590859 0.181718 0.184211 S\n0.409141 0.818283 0.684211 S\n0.650339 0.300679 0.488696 S\n0.349661 0.699321 0.988696 S\n0.655264 0.310528 0.018554 S\n0.344736 0.689472 0.518554 S\n0.768582 0.537163 0.768164 S\n0.231418 0.462837 0.268164 S\n0.787523 0.575047 0.376633 S\n0.212477 0.424954 0.876633 S\n0.792679 0.585358 0.131661 S\n0.207321 0.414642 0.631661 S\n0.927637 0.855275 0.247199 S\n0.072363 0.144726 0.747199 S\n0.016574 0.033149 0.932193 S\n0.010315 0.020631 0.570493 S\n",
"nsites": 38,
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"elements": [
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"Cd",
"S"
],
"chemical_system": "Ba-Cd-S-Tb",
"density": 5.0114199682613245,
"density_atomic": 0.0375996310703309,
"volume": 1010.6482143114703,
"volume_molar": 16.01648896164821,
"formula_full": "Ba8 Tb4 Cd6 S20",
"formula_reduced": "Ba4Tb2Cd3S10",
"formula_anonymous": "A2B3C4D10",
"energy_above_hull": 0.9094889436842106,
"spacegroup": 36
}
]
}