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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=604",
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"results": [
{
"id": "jvasp-11999",
"created_at": "2022-09-04T14:37:12.793234Z",
"updated_at": "2022-09-04T14:37:12.793259Z",
"structure_string": "Ti2 Br2 O2\n1.0\n3.380318 -0.000000 0.000000\n-0.000000 4.043537 0.000000\n0.000000 0.000000 7.993130\nTi Br O\n2 2 2\ndirect\n0.250000 0.750001 0.919294 Ti\n0.750000 0.250000 0.080706 Ti\n0.750000 0.750001 0.674405 Br\n0.250000 0.250000 0.325595 Br\n0.250000 0.250000 0.932104 O\n0.750000 0.750001 0.067896 O\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-3891",
"created_at": "2022-09-04T14:36:18.413528Z",
"updated_at": "2022-09-04T14:36:18.413548Z",
"structure_string": "Ti2 Br2 N2\n1.0\n3.373464 0.000000 0.000000\n0.000000 3.946651 0.000000\n0.000000 0.000000 8.355622\nTi Br N\n2 2 2\ndirect\n0.000000 0.500000 0.909698 Ti\n0.499999 0.000000 0.090301 Ti\n0.499999 0.500000 0.671756 Br\n0.000000 0.000000 0.328244 Br\n0.000000 0.000000 0.957898 N\n0.499999 0.500000 0.042102 N\n",
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"formula_full": "Ti2 Br2 N2",
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{
"id": "jvasp-55970",
"created_at": "2022-09-04T14:37:32.245711Z",
"updated_at": "2022-09-04T14:37:32.245724Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.151187 0.036283\n6.792156 0.000000 0.000000\n0.000000 -2.042903 -9.941585\nTi Br\n4 16\ndirect\n0.630655 0.421047 0.750186 Ti\n0.869346 0.921047 0.249815 Ti\n0.369345 0.578954 0.249814 Ti\n0.130655 0.078953 0.750186 Ti\n0.051274 0.082546 0.190445 Br\n0.448727 0.582546 0.809556 Br\n0.196193 0.914325 0.572329 Br\n0.303808 0.414325 0.427672 Br\n0.803808 0.085675 0.427672 Br\n0.696193 0.585676 0.572329 Br\n0.072416 0.403150 0.687857 Br\n0.927584 0.596851 0.312144 Br\n0.551274 0.417454 0.190445 Br\n0.572416 0.096851 0.687857 Br\n0.310481 0.077662 0.934567 Br\n0.189520 0.577662 0.065433 Br\n0.689520 0.922339 0.065434 Br\n0.810481 0.422338 0.934567 Br\n0.427584 0.903150 0.312144 Br\n0.948727 0.917454 0.809556 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
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"chemical_system": "Br-Ti",
"density": 3.5635702801546802,
"density_atomic": 0.029199067497898332,
"volume": 684.9533808379169,
"volume_molar": 20.624428367219114,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.4998269506666669,
"spacegroup": 14
},
{
"id": "jvasp-5368",
"created_at": "2022-09-04T14:36:31.502478Z",
"updated_at": "2022-09-04T14:36:31.502508Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.150710 0.036075\n6.791957 0.000000 0.000000\n0.000000 -2.042607 -9.940887\nTi Br\n4 16\ndirect\n0.630631 0.421038 0.750197 Ti\n0.869369 0.921038 0.249804 Ti\n0.369368 0.578963 0.249804 Ti\n0.130631 0.078962 0.750197 Ti\n0.051312 0.082532 0.190440 Br\n0.448688 0.582532 0.809561 Br\n0.196156 0.914345 0.572305 Br\n0.303844 0.414345 0.427695 Br\n0.803844 0.085655 0.427696 Br\n0.696156 0.585655 0.572306 Br\n0.072381 0.403169 0.687878 Br\n0.927619 0.596831 0.312123 Br\n0.551312 0.417468 0.190440 Br\n0.572381 0.096831 0.687878 Br\n0.310474 0.077656 0.934580 Br\n0.189526 0.577657 0.065421 Br\n0.689526 0.922344 0.065421 Br\n0.810474 0.422344 0.934580 Br\n0.427619 0.903169 0.312123 Br\n0.948688 0.917468 0.809561 Br\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Br-Ti",
"density": 3.5640772994329373,
"density_atomic": 0.02920322189614635,
"volume": 684.8559405919248,
"volume_molar": 20.621494372833844,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
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"spacegroup": 14
},
{
"id": "jvasp-29655",
"created_at": "2022-09-04T14:38:33.810453Z",
"updated_at": "2022-09-04T14:38:33.810479Z",
"structure_string": "Ti2 Br6\n1.0\n5.721277 0.040831 4.375675\n2.185106 5.287719 4.375676\n0.060583 0.040829 7.202490\nTi Br\n2 6\ndirect\n0.333368 0.333368 0.333368 Ti\n0.666633 0.666632 0.666632 Ti\n0.740778 0.421471 0.080647 Br\n0.919353 0.259223 0.578530 Br\n0.259223 0.578529 0.919353 Br\n0.421471 0.080647 0.740777 Br\n0.578530 0.919353 0.259223 Br\n0.080648 0.740777 0.421471 Br\n",
"nsites": 8,
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"elements": [
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"density": 4.437489000944754,
"density_atomic": 0.03716986761046674,
"volume": 215.22810045595276,
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"formula_full": "Ti2 Br6",
"formula_reduced": "TiBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.5833826620833333,
"spacegroup": 148
},
{
"id": "jvasp-5386",
"created_at": "2022-09-04T14:38:13.198055Z",
"updated_at": "2022-09-04T14:38:13.198072Z",
"structure_string": "Ti1 Br2\n1.0\n1.867133 -3.233968 -0.000000\n1.867133 3.233968 0.000000\n0.000000 0.000000 6.354524\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.750557 Br\n0.666666 0.333332 0.249442 Br\n",
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"elements": [
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"density": 4.49375430286474,
"density_atomic": 0.03909284357104976,
"volume": 76.74038841783442,
"volume_molar": 15.40471403430909,
"formula_full": "Ti1 Br2",
"formula_reduced": "TiBr2",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-18463",
"created_at": "2022-09-04T14:36:56.957022Z",
"updated_at": "2022-09-04T14:36:56.957038Z",
"structure_string": "Ti1 Br2\n1.0\n1.866824 -3.233433 0.000000\n1.866824 3.233433 -0.000000\n0.000000 0.000000 6.359038\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.750682 Br\n0.666666 0.333332 0.249319 Br\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.03907802414647362,
"volume": 76.76949041116549,
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"formula_full": "Ti1 Br2",
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"spacegroup": 164
},
{
"id": "jvasp-114510",
"created_at": "2022-09-04T14:38:41.472734Z",
"updated_at": "2022-09-04T14:38:41.472755Z",
"structure_string": "Ti1 B1 O4\n1.0\n-1.797536 1.797536 4.402440\n1.797536 -1.797536 4.402440\n1.797536 1.797536 -4.402440\nTi B O\n1 1 4\ndirect\n0.750001 0.250000 0.500001 Ti\n0.000000 0.000000 0.000000 B\n0.981229 0.481228 0.500001 O\n0.824314 0.824314 0.000000 O\n0.518773 0.018772 0.500001 O\n0.175686 0.175686 0.000000 O\n",
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"elements": [
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"volume": 56.89952369896146,
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"formula_full": "Ti1 B1 O4",
"formula_reduced": "TiBO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.991982486111111,
"spacegroup": 119
},
{
"id": "jvasp-114513",
"created_at": "2022-09-04T14:38:41.437323Z",
"updated_at": "2022-09-04T14:38:41.437346Z",
"structure_string": "Ti1 B1 O4\n1.0\n2.519092 -3.321748 0.000000\n2.519092 3.321748 0.000000\n0.000000 0.000000 3.382838\nTi B O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 B\n0.260317 0.260317 0.000000 O\n0.219716 0.780284 0.500000 O\n0.780284 0.219716 0.500000 O\n0.739683 0.739683 0.000000 O\n",
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"formula_reduced": "TiBO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-58436",
"created_at": "2022-09-04T14:38:34.982311Z",
"updated_at": "2022-09-04T14:38:34.982340Z",
"structure_string": "Ti2 B2 O6\n1.0\n4.258141 -0.015719 3.709500\n1.678653 3.913328 3.709500\n-0.023944 -0.015719 5.647264\nTi B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.455065 0.044935 0.749999 O\n0.750000 0.455065 0.044936 O\n0.955065 0.250000 0.544935 O\n0.544935 0.955065 0.250000 O\n0.250000 0.544935 0.955064 O\n0.044935 0.750000 0.455064 O\n",
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"volume": 94.7515981590858,
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"formula_full": "Ti2 B2 O6",
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"spacegroup": 167
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{
"id": "jvasp-114514",
"created_at": "2022-09-04T14:38:40.985569Z",
"updated_at": "2022-09-04T14:38:40.985597Z",
"structure_string": "Ti1 B1 O1\n1.0\n5.291772 0.000000 0.000000\n0.000000 5.291772 0.000000\n0.000000 0.000000 9.313520\nTi B O\n1 1 1\ndirect\n0.000000 0.000000 0.015246 Ti\n0.000000 0.000000 0.196545 B\n0.000000 0.000000 0.823939 O\n",
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"spacegroup": 99
},
{
"id": "jvasp-40834",
"created_at": "2022-09-04T14:37:45.680827Z",
"updated_at": "2022-09-04T14:37:45.680847Z",
"structure_string": "Ti1 Bi1 Rh1\n1.0\n3.883804 -0.000000 2.242316\n1.294601 3.661686 2.242316\n-0.000000 -0.000000 4.484631\nTi Bi Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Bi\n0.499999 0.500001 0.500001 Rh\n",
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}