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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=706",
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"results": [
{
"id": "jvasp-88080",
"created_at": "2022-09-04T14:35:44.842419Z",
"updated_at": "2022-09-04T14:35:44.842451Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
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{
"id": "jvasp-114020",
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"updated_at": "2022-09-04T14:38:47.950629Z",
"structure_string": "Ba1 Br1 O1\n1.0\n4.628866 0.570681 0.000000\n-1.658944 5.261331 0.000000\n0.000000 0.000000 4.966639\nBa Br O\n1 1 1\ndirect\n0.316646 -0.097989 0.000000 Ba\n0.895602 0.335447 0.000000 Br\n0.787754 0.762541 0.000000 O\n",
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"formula_full": "Ba1 Br1 O1",
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"spacegroup": 6
},
{
"id": "jvasp-12924",
"created_at": "2022-09-04T14:36:50.023347Z",
"updated_at": "2022-09-04T14:36:50.023363Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.984105 -0.045559 -1.977576\n-3.658589 5.949329 -1.977576\n0.028733 0.051010 7.882149\nBa Br O\n2 4 12\ndirect\n0.999064 0.999065 -0.000001 Ba\n0.749064 0.249065 0.499999 Ba\n0.616433 0.228191 0.955457 Br\n0.272733 0.660976 0.044542 Br\n0.978190 0.866434 0.455456 Br\n0.410976 0.522733 0.544542 Br\n0.214020 0.452318 0.112780 O\n0.339537 0.101239 0.887219 O\n0.326828 0.877393 0.239493 O\n0.637897 0.087334 0.760506 O\n0.627392 0.576828 0.739493 O\n0.884988 0.959962 0.614069 O\n0.345892 0.270920 0.385930 O\n0.851239 0.589537 0.387219 O\n0.020919 0.595893 0.885930 O\n0.709962 0.134989 0.114069 O\n0.837334 0.887898 0.260505 O\n0.202317 0.464020 0.612780 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ba-Br-O",
"density": 3.9852933305325378,
"density_atomic": 0.054943455733083214,
"volume": 327.6095352910542,
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"formula_full": "Ba2 Br4 O12",
"formula_reduced": "Ba(BrO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.8018174641666664,
"spacegroup": 43
},
{
"id": "jvasp-114019",
"created_at": "2022-09-04T14:38:49.421812Z",
"updated_at": "2022-09-04T14:38:49.421836Z",
"structure_string": "Ba1 Br1 O1\n1.0\n4.802545 0.000000 0.000000\n-0.000000 4.802545 -0.000000\n0.000000 -0.000000 7.356556\nBa Br O\n1 1 1\ndirect\n0.000000 0.000000 0.408770 Ba\n0.000000 0.000000 -0.007356 Br\n0.000000 0.000000 0.704385 O\n",
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"formula_full": "Ba1 Br1 O1",
"formula_reduced": "BaBrO",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-114017",
"created_at": "2022-09-04T14:38:49.627128Z",
"updated_at": "2022-09-04T14:38:49.627150Z",
"structure_string": "Ba1 Br1 O1\n1.0\n5.241952 -0.000000 -0.000000\n-2.620976 4.539663 0.000000\n0.000000 0.000000 5.023763\nBa Br O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 O\n",
"nsites": 3,
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"elements": [
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"formula_full": "Ba1 Br1 O1",
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},
{
"id": "jvasp-34366",
"created_at": "2022-09-04T14:37:13.645654Z",
"updated_at": "2022-09-04T14:37:13.645668Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.917976 -0.143807 -2.536112\n-3.994963 6.039569 -1.369237\n0.033500 0.078378 7.640265\nBa Br O\n2 4 12\ndirect\n0.879359 0.129358 0.750000 Ba\n0.120643 0.870642 0.250000 Ba\n0.519927 0.317686 0.828770 Br\n0.480074 0.682314 0.171229 Br\n0.011086 0.308846 0.328770 Br\n-0.011085 0.691155 0.671229 Br\n0.343278 0.235882 0.932022 O\n0.215283 0.596274 -0.013280 O\n0.784718 0.403725 0.013280 O\n0.109554 0.228563 0.513280 O\n0.907932 0.777654 0.833927 O\n0.443726 0.074003 0.666072 O\n0.890447 0.771437 0.486720 O\n0.803860 0.411254 0.567977 O\n0.092069 0.222346 0.166072 O\n0.556276 0.925997 0.333927 O\n0.196141 0.588746 0.432022 O\n0.656724 0.764118 0.067977 O\n",
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"density": 4.120113831158057,
"density_atomic": 0.056802165643161644,
"volume": 316.8893262464369,
"volume_molar": 10.601956266653366,
"formula_full": "Ba2 Br4 O12",
"formula_reduced": "Ba(BrO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.800545241944444,
"spacegroup": 15
},
{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
"nsites": 14,
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"density_atomic": 0.032222959847103196,
"volume": 434.47281275306506,
"volume_molar": 18.688974534229146,
"formula_full": "Ba6 Br4 O4",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.3384889214285713,
"spacegroup": 14
},
{
"id": "jvasp-52478",
"created_at": "2022-09-04T14:35:54.448267Z",
"updated_at": "2022-09-04T14:35:54.448294Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.135893 -0.000000 0.000000\n0.000000 10.135893 0.000000\n-0.000000 -0.000000 7.627844\nBa Br O\n8 12 2\ndirect\n0.500000 0.733398 0.840103 Ba\n0.233398 0.000000 0.340103 Ba\n0.766602 0.000000 0.340103 Ba\n0.500000 0.266602 0.840103 Ba\n0.000000 0.233398 0.659896 Ba\n0.733398 0.500000 0.159897 Ba\n0.266602 0.500000 0.159897 Ba\n0.000000 0.766602 0.659896 Ba\n0.701581 0.701581 0.500000 Br\n0.298418 0.701581 0.500000 Br\n0.000000 0.500000 0.900214 Br\n0.000000 0.500000 0.400215 Br\n0.701581 0.298418 0.500000 Br\n0.298418 0.298418 0.500000 Br\n0.500000 0.000000 0.599785 Br\n0.798418 0.201582 0.000000 Br\n0.500000 0.000000 0.099785 Br\n0.798418 0.798418 0.000000 Br\n0.201582 0.798418 0.000000 Br\n0.201582 0.201582 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"density": 4.427493211319976,
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"volume": 783.6566747830233,
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"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
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"spacegroup": 137
},
{
"id": "jvasp-111635",
"created_at": "2022-09-04T14:38:40.570929Z",
"updated_at": "2022-09-04T14:38:40.570946Z",
"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n6.656639 -0.000000 -2.353477\n-3.328319 5.764818 -2.353477\n-0.000000 -0.000000 7.060432\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.249999 O\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T14:37:39.053724Z",
"updated_at": "2022-09-04T14:37:39.053747Z",
"structure_string": "Ba10 Re6 Br2 O30\n1.0\n5.544625 -9.603572 -0.000000\n5.544625 9.603572 0.000000\n0.000000 -0.000000 7.854861\nBa Re Br O\n10 6 2 30\ndirect\n-0.000000 0.265239 0.745852 Ba\n0.333333 0.666667 0.004704 Ba\n0.265239 0.265239 0.245853 Ba\n0.734760 0.734760 0.745852 Ba\n0.666667 0.333333 0.004704 Ba\n0.734760 -0.000000 0.245853 Ba\n0.666667 0.333333 0.504704 Ba\n0.333333 0.666667 0.504704 Ba\n0.265239 -0.000000 0.745852 Ba\n-0.000000 0.734760 0.245853 Ba\n-0.000000 0.608272 0.797658 Re\n-0.000000 0.391728 0.297658 Re\n0.391728 0.391728 0.797658 Re\n0.608272 -0.000000 0.797658 Re\n0.608271 0.608271 0.297658 Re\n0.391728 -0.000000 0.297658 Re\n0.000000 0.000000 0.978608 Br\n0.000000 0.000000 0.478608 Br\n0.297291 -0.000000 0.116653 O\n0.578661 0.131029 0.258348 O\n-0.000000 0.702708 0.616653 O\n0.389427 0.132292 0.439118 O\n0.421338 0.552366 0.258348 O\n0.552366 0.421338 0.258348 O\n0.868970 0.447633 0.258348 O\n0.610572 0.742864 0.439118 O\n0.702708 0.702708 0.116653 O\n0.742864 0.132292 0.939118 O\n0.552366 0.131029 0.758347 O\n0.257135 0.867707 0.439118 O\n0.131029 0.578661 0.258348 O\n0.868970 0.421338 0.758347 O\n-0.000000 0.297291 0.116653 O\n0.447633 0.578661 0.758347 O\n0.702708 -0.000000 0.616653 O\n0.867707 0.610572 0.939118 O\n0.447633 0.868970 0.258348 O\n0.132292 0.742864 0.939118 O\n0.421338 0.868970 0.758347 O\n0.578661 0.447633 0.758347 O\n0.297291 0.297291 0.616653 O\n0.389427 0.257135 0.939118 O\n0.742864 0.610572 0.439118 O\n0.867707 0.257135 0.439118 O\n0.610572 0.867707 0.939118 O\n0.131029 0.552366 0.758347 O\n0.132292 0.389427 0.439118 O\n0.257135 0.389427 0.939118 O\n",
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"formula_full": "Ba10 Re6 Br2 O30",
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"spacegroup": 185
},
{
"id": "jvasp-66634",
"created_at": "2022-09-04T14:36:19.450272Z",
"updated_at": "2022-09-04T14:36:19.450297Z",
"structure_string": "Ba1 Os1 Br1\n1.0\n0.000000 3.898614 3.898614\n3.898614 0.000000 3.898614\n3.898614 3.898614 0.000000\nBa Os Br\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.499999 0.499999 0.499999 Os\n0.000000 0.000000 0.000000 Br\n",
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"volume": 118.51155858598138,
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"spacegroup": 216
},
{
"id": "jvasp-66199",
"created_at": "2022-09-04T14:35:44.185966Z",
"updated_at": "2022-09-04T14:35:44.186003Z",
"structure_string": "Ba4 Os1 Br1\n1.0\n0.000000 4.791688 4.791688\n4.791688 0.000000 4.791688\n4.791688 4.791688 -0.000000\nBa Os Br\n4 1 1\ndirect\n0.122043 0.625986 0.625986 Ba\n0.625986 0.625986 0.625986 Ba\n0.625986 0.122043 0.625986 Ba\n0.625986 0.625986 0.122043 Ba\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Br\n",
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"formula_full": "Ba4 Os1 Br1",
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"formula_anonymous": "ABC4",
"energy_above_hull": 1.0296054975,
"spacegroup": 216
}
]
}