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{
"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",
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{
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"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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"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
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"spacegroup": 137
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{
"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",
"nsites": 3,
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"density": 2.282531730055423,
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"volume_molar": 34.06019097833635,
"formula_full": "Ba1 Br1 O1",
"formula_reduced": "BaBrO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5177927466666665,
"spacegroup": 99
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{
"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",
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"formula_full": "Ba1 Br1 O1",
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"spacegroup": 187
},
{
"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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"formula_full": "Ba2 Br4 O12",
"formula_reduced": "Ba(BrO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
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{
"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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"volume": 742.0527207672881,
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"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
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{
"id": "jvasp-114020",
"created_at": "2022-09-04T14:38:47.950604Z",
"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
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{
"id": "jvasp-78797",
"created_at": "2022-09-04T14:36:32.133160Z",
"updated_at": "2022-09-04T14:36:32.133187Z",
"structure_string": "Ba1 C1 N2\n1.0\n5.742281 -0.172310 -0.108493\n4.259272 3.855137 -0.108493\n4.259272 1.568373 3.523359\nBa C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.499999 0.500000 0.500001 C\n0.579628 0.579628 0.579630 N\n0.420371 0.420371 0.420372 N\n",
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},
{
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"created_at": "2022-09-04T14:38:51.937415Z",
"updated_at": "2022-09-04T14:38:51.937434Z",
"structure_string": "Ba1 C1 N2\n1.0\n4.309160 0.000000 0.000000\n0.000000 4.309160 0.000000\n-0.000000 -0.000000 3.552518\nBa C N\n1 1 2\ndirect\n0.000000 0.000000 0.500001 Ba\n0.500000 0.500000 0.500001 C\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n",
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{
"id": "jvasp-120849",
"created_at": "2022-09-04T14:38:54.774429Z",
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"structure_string": "Ba1 C1 N1\n1.0\n4.519046 0.000000 -0.000000\n-2.259523 3.913608 0.000000\n0.000000 -0.000000 4.170133\nBa C N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333335 0.666666 0.000000 C\n0.666668 0.333333 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:38:51.986678Z",
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"structure_string": "Ba1 C1 O1\n1.0\n3.777816 -0.000000 -0.000000\n0.000000 3.777816 -0.000000\n0.000000 0.000000 6.696678\nBa C O\n1 1 1\ndirect\n0.000000 0.000000 0.380814 Ba\n0.000000 0.000000 0.795868 C\n0.000000 0.000000 -0.027568 O\n",
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{
"id": "jvasp-119939",
"created_at": "2022-09-04T14:38:53.953680Z",
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"structure_string": "Ba1 C1 O2\n1.0\n4.083503 0.000000 0.000000\n0.000000 4.083503 -0.000000\n0.000000 0.000000 4.773804\nBa C O\n1 1 2\ndirect\n0.500000 0.500000 0.452623 Ba\n0.000000 0.000000 -0.075882 C\n0.000000 0.000000 0.674692 O\n0.500000 0.500000 0.958565 O\n",
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}