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{
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{
"id": "jvasp-115479",
"created_at": "2022-09-04T14:38:49.194436Z",
"updated_at": "2022-09-04T14:38:49.194466Z",
"structure_string": "B1 Br1 N1\n1.0\n2.613982 0.000000 0.000000\n0.000000 5.455845 0.000000\n0.000000 0.000000 4.122332\nB Br N\n1 1 1\ndirect\n0.000000 0.000000 -0.013406 B\n0.500000 0.500000 0.486785 Br\n0.500000 0.000000 -0.013380 N\n",
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{
"id": "jvasp-115476",
"created_at": "2022-09-04T14:38:28.512450Z",
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"structure_string": "B1 Br1 N2\n1.0\n2.667285 0.000000 0.000000\n0.000000 2.667285 0.000000\n0.000000 0.000000 6.085138\nB Br N\n1 1 2\ndirect\n0.499999 0.499999 0.573918 B\n0.000000 0.000000 0.154063 Br\n0.000000 0.000000 0.479064 N\n0.499999 0.499999 0.802956 N\n",
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{
"id": "jvasp-115477",
"created_at": "2022-09-04T14:38:48.526185Z",
"updated_at": "2022-09-04T14:38:48.526211Z",
"structure_string": "B2 Br2 N2\n1.0\n2.648200 0.000000 0.000000\n0.000000 3.094928 0.000000\n0.000000 0.000000 10.611844\nB Br N\n2 2 2\ndirect\n0.500001 0.000000 0.012732 B\n0.000000 0.500001 0.987268 B\n0.500001 0.500001 0.657733 Br\n0.000000 0.000000 0.342266 Br\n0.500001 0.500001 0.061734 N\n0.000000 0.000000 0.938265 N\n",
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"spacegroup": 59
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{
"id": "jvasp-95038",
"created_at": "2022-09-04T14:36:10.721957Z",
"updated_at": "2022-09-04T14:36:10.721983Z",
"structure_string": "Sr2 B1 Br1 N2\n1.0\n-2.057078 -3.562962 0.000000\n2.057078 -3.562962 0.000000\n-0.000000 -2.375308 8.883991\nSr B Br N\n2 1 1 2\ndirect\n0.248629 0.248629 0.254111 Sr\n0.751371 0.751371 0.745889 Sr\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Br\n0.449509 0.449509 0.651472 N\n0.550491 0.550491 0.348528 N\n",
"nsites": 6,
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"elements": [
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"density": 3.7484324638551483,
"density_atomic": 0.04607349892265344,
"volume": 130.22670603056625,
"volume_molar": 13.070725907120181,
"formula_full": "Sr2 B1 Br1 N2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 166
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{
"id": "jvasp-62575",
"created_at": "2022-09-04T14:36:10.916773Z",
"updated_at": "2022-09-04T14:36:10.916804Z",
"structure_string": "Sr2 B1 Br1 N2\n1.0\n8.962485 -2.057158 0.012915\n8.962485 2.057158 0.012915\n8.485218 0.000000 3.543907\nSr B Br N\n2 1 1 2\ndirect\n0.751369 0.751369 0.751367 Sr\n0.248632 0.248632 0.248631 Sr\n0.500001 0.500001 0.499999 B\n0.000000 0.000000 0.000000 Br\n0.550495 0.550495 0.550493 N\n0.449506 0.449506 0.449505 N\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.04607271966747411,
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{
"id": "jvasp-87243",
"created_at": "2022-09-04T14:35:59.234541Z",
"updated_at": "2022-09-04T14:35:59.234560Z",
"structure_string": "Sr10 B6 Br2 O18\n1.0\n7.578758 0.000000 0.000000\n0.000000 8.217208 -2.901227\n-0.000000 0.033918 8.714269\nSr B Br O\n10 6 2 18\ndirect\n0.500000 0.757410 0.757409 Sr\n0.571114 0.266508 0.006657 Sr\n0.750000 0.363055 0.636945 Sr\n0.750000 0.635891 0.364109 Sr\n0.071114 0.733492 0.993343 Sr\n0.000000 0.242591 0.242590 Sr\n0.928886 0.993343 0.733492 Sr\n0.250000 0.636945 0.363055 Sr\n0.250000 0.364110 0.635891 Sr\n0.428886 0.006657 0.266508 Sr\n0.500000 0.372059 0.372059 B\n0.000000 0.627942 0.627941 B\n0.472277 0.593395 0.016180 B\n0.527724 0.016181 0.593395 B\n0.972277 0.406606 0.983820 B\n0.027723 0.983820 0.406605 B\n0.750000 0.938279 0.061721 Br\n0.250000 0.061722 0.938279 Br\n0.838990 0.694348 0.691486 O\n0.013425 0.516504 0.138191 O\n0.384490 0.735972 0.029409 O\n0.338990 0.305653 0.308514 O\n0.884490 0.264028 0.970591 O\n0.661011 0.308514 0.305652 O\n0.014026 0.442687 0.844475 O\n0.115511 0.970591 0.264028 O\n0.500000 0.510578 0.510578 O\n0.514026 0.557314 0.155524 O\n0.485974 0.155525 0.557314 O\n0.513425 0.483496 0.861809 O\n0.486575 0.861810 0.483496 O\n0.986576 0.138191 0.516504 O\n0.161011 0.691486 0.694348 O\n0.000000 0.489423 0.489422 O\n0.985974 0.844476 0.442686 O\n0.615511 0.029410 0.735972 O\n",
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"elements": [
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"O"
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"chemical_system": "B-Br-O-Sr",
"density": 4.243838801148533,
"density_atomic": 0.06624495535309238,
"volume": 543.4376068051721,
"volume_molar": 9.090716006828558,
"formula_full": "Sr10 B6 Br2 O18",
"formula_reduced": "Sr5B3BrO9",
"formula_anonymous": "AB3C5D9",
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"spacegroup": 20
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{
"id": "jvasp-51320",
"created_at": "2022-09-04T14:36:59.980982Z",
"updated_at": "2022-09-04T14:36:59.981008Z",
"structure_string": "B1 Pd2 Br1\n1.0\n-0.000002 3.163675 3.163665\n3.163668 -0.000001 3.163664\n3.163671 3.163676 -0.000004\nB Pd Br\n1 2 1\ndirect\n0.500001 0.500000 0.500000 B\n0.000000 0.999999 0.000003 Pd\n0.750001 0.750000 0.750001 Pd\n0.249999 0.250001 0.249999 Br\n",
"nsites": 4,
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"elements": [
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"density": 7.959440708278904,
"density_atomic": 0.06316202643039216,
"volume": 63.329190433878935,
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"formula_full": "B1 Pd2 Br1",
"formula_reduced": "BPd2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.168912022083333,
"spacegroup": 216
},
{
"id": "jvasp-62535",
"created_at": "2022-09-04T14:36:10.982438Z",
"updated_at": "2022-09-04T14:36:10.982460Z",
"structure_string": "Tb10 B2 Br15\n1.0\n8.959075 -0.008841 0.000092\n-3.459518 9.088318 0.005814\n-4.379009 -1.895159 9.392372\nTb B Br\n10 2 15\ndirect\n0.275094 0.924338 0.950473 Tb\n0.801544 0.411473 0.279987 Tb\n0.674888 0.743523 0.819693 Tb\n0.325111 0.256477 0.180306 Tb\n0.525020 0.701587 0.096606 Tb\n0.198454 0.588527 0.720012 Tb\n0.584016 0.038123 0.325717 Tb\n0.415983 0.961877 0.674282 Tb\n0.724905 0.075662 0.049526 Tb\n0.474979 0.298413 0.903394 Tb\n0.532573 0.181780 0.123800 B\n0.467425 0.818220 0.876200 B\n0.717897 0.243622 0.819958 Br\n0.356615 0.116464 0.418168 Br\n0.885973 0.295833 0.534421 Br\n0.114026 0.704167 0.465578 Br\n0.282102 0.756378 0.180041 Br\n0.062490 0.348107 0.232564 Br\n0.841855 0.942396 0.301516 Br\n0.594524 0.541865 0.350937 Br\n0.405475 0.458135 0.649062 Br\n0.777181 0.592730 0.059227 Br\n0.222818 0.407270 0.940772 Br\n0.643384 0.883536 0.581831 Br\n0.158144 0.057604 0.698483 Br\n0.937509 0.651893 0.767435 Br\n0.000000 0.000000 0.000000 Br\n",
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"elements": [
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"formula_full": "Tb10 B2 Br15",
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"formula_anonymous": "A2B10C15",
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{
"id": "jvasp-63474",
"created_at": "2022-09-04T14:36:22.485994Z",
"updated_at": "2022-09-04T14:36:22.486023Z",
"structure_string": "B1 C7\n1.0\n3.621395 0.000000 -0.000000\n0.000000 3.621395 -0.000000\n-0.000000 -0.000000 3.621395\nB C\n1 7\ndirect\n0.000000 0.000000 0.000000 B\n0.500001 0.500001 0.000000 C\n0.000000 0.500001 0.500001 C\n0.500001 0.000000 0.500001 C\n0.254721 0.254721 0.254721 C\n0.745281 0.745281 0.254721 C\n0.745281 0.254721 0.745281 C\n0.254721 0.745281 0.745281 C\n",
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{
"id": "jvasp-9163",
"created_at": "2022-09-04T14:37:06.170171Z",
"updated_at": "2022-09-04T14:37:06.170192Z",
"structure_string": "B13 C2\n1.0\n4.739203 -0.010807 2.131663\n1.374318 4.535572 2.131663\n-0.014602 -0.010807 5.196520\nB C\n13 2\ndirect\n0.500000 0.499999 0.500000 B\n0.803677 0.318263 0.803676 B\n0.803677 0.803676 0.318263 B\n0.318265 0.803676 0.803676 B\n0.681736 0.196323 0.196323 B\n0.196324 0.681735 0.196323 B\n0.196324 0.196323 0.681736 B\n0.007637 0.324622 0.007636 B\n0.007637 0.007636 0.324622 B\n0.324622 0.007636 0.007637 B\n0.675378 0.992362 0.992363 B\n0.992364 0.675376 0.992363 B\n0.992364 0.992362 0.675377 B\n0.618677 0.618675 0.618676 C\n0.381324 0.381323 0.381324 C\n",
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{
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"structure_string": "B1 C7\n1.0\n-2.514766 0.000000 0.000000\n0.000000 0.000000 -3.686989\n0.000000 -5.124001 0.000000\nB C\n1 7\ndirect\n0.500001 0.342859 0.500000 B\n0.500001 0.101692 0.758327 C\n0.500001 0.101692 0.241672 C\n0.000000 0.638669 0.500000 C\n0.000000 0.598229 0.000000 C\n0.500001 0.355401 0.000000 C\n0.000000 0.858030 0.754165 C\n0.000000 0.858030 0.245835 C\n",
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{
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"created_at": "2022-09-04T14:38:06.284589Z",
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"structure_string": "B2 C2\n1.0\n1.300592 -2.252692 0.000000\n1.300592 2.252692 -0.000000\n-0.000000 0.000000 4.647008\nB C\n2 2\ndirect\n0.333332 0.666666 0.019395 B\n0.666666 0.333332 0.519395 B\n0.333332 0.666666 0.355606 C\n0.666666 0.333332 0.855606 C\n",
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}