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{
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"structure_string": "Ba2 Ca1 B2 O6\n1.0\n4.997825 0.000036 2.266421\n1.972899 4.708183 2.293202\n0.029529 0.023786 6.578477\nBa Ca B O\n2 1 2 6\ndirect\n0.211976 0.260651 0.315394 Ba\n0.788022 0.739350 0.684605 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.562884 0.628970 0.245260 B\n0.437114 0.371031 0.754739 B\n0.722738 0.378661 0.175862 O\n0.736534 0.238518 0.726642 O\n0.701699 0.761496 0.273334 O\n0.277261 0.621340 0.824137 O\n0.298300 0.238505 0.726666 O\n0.263465 0.761483 0.273357 O\n",
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"formula_full": "Ba2 Ca1 B2 O6",
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"formula_anonymous": "AB2C2D6",
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{
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"created_at": "2022-09-04T14:36:02.577122Z",
"updated_at": "2022-09-04T14:36:02.577142Z",
"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.204879 -0.043225 3.558298\n2.041001 5.859753 3.558298\n-0.061279 -0.043225 7.152499\nBa Ca B O\n2 1 6 12\ndirect\n0.210605 0.210604 0.210605 Ba\n0.789395 0.789393 0.789396 Ba\n0.000000 0.000000 0.000000 Ca\n0.631357 0.756551 0.366381 B\n0.366380 0.631355 0.756554 B\n0.368644 0.243446 0.633620 B\n0.633620 0.368643 0.243448 B\n0.243447 0.633619 0.368644 B\n0.756553 0.366379 0.631357 B\n0.202979 0.457225 0.578474 O\n0.578474 0.202978 0.457226 O\n0.457226 0.578472 0.202979 O\n0.542775 0.421525 0.797022 O\n0.421527 0.797020 0.542775 O\n0.797022 0.542773 0.421528 O\n0.336786 0.086447 0.837578 O\n0.837578 0.336785 0.086449 O\n0.663215 0.913551 0.162423 O\n0.162423 0.663213 0.913553 O\n0.913552 0.162421 0.663215 O\n0.086448 0.837577 0.336786 O\n",
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"formula_full": "Ba2 Ca1 B6 O12",
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{
"id": "jvasp-101664",
"created_at": "2022-09-04T14:36:40.969024Z",
"updated_at": "2022-09-04T14:36:40.969047Z",
"structure_string": "Ba2 Ca1 Bi1 O6\n1.0\n5.345110 -0.000000 3.086001\n1.781703 5.039418 3.086001\n-0.000000 -0.000000 6.172001\nBa Ca Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.757865 0.242135 0.242134 O\n0.242134 0.757866 0.757865 O\n0.242134 0.757866 0.242135 O\n0.757865 0.242135 0.757865 O\n0.242134 0.242135 0.757865 O\n0.757865 0.757866 0.242134 O\n",
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"elements": [
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"density": 6.1897590413836525,
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"volume": 166.2505221020321,
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"formula_full": "Ba2 Ca1 Bi1 O6",
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{
"id": "jvasp-35746",
"created_at": "2022-09-04T14:37:27.439851Z",
"updated_at": "2022-09-04T14:37:27.439875Z",
"structure_string": "Ba2 Br1 N1\n1.0\n-2.074814 -3.593685 -0.000000\n-4.149629 0.000000 -0.000000\n-2.074814 -1.197894 -7.920803\nBa Br N\n2 1 1\ndirect\n0.229109 0.229110 0.312671 Ba\n0.770889 0.770890 0.687329 Ba\n0.000000 0.000000 0.000000 Br\n0.499999 0.500000 0.500000 N\n",
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"density": 5.181366894831194,
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"formula_full": "Ba2 Br1 N1",
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{
"id": "jvasp-114540",
"created_at": "2022-09-04T14:38:42.386960Z",
"updated_at": "2022-09-04T14:38:42.386996Z",
"structure_string": "Ba2 Br1 N1\n1.0\n2.074898 1.197943 7.933309\n-2.074898 1.197943 7.933309\n-0.000000 -2.395886 7.933309\nBa Br N\n2 1 1\ndirect\n0.228965 0.228965 0.228966 Ba\n0.771033 0.771033 0.771036 Ba\n0.000000 0.000000 0.000000 Br\n0.499999 0.499999 0.500001 N\n",
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"formula_full": "Ba2 Br1 N1",
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"spacegroup": 166
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{
"id": "jvasp-117532",
"created_at": "2022-09-04T14:38:35.583552Z",
"updated_at": "2022-09-04T14:38:35.583576Z",
"structure_string": "Ba2 Br1 Cl3\n1.0\n5.310661 -0.000000 -0.000000\n-2.655330 4.599167 0.000000\n0.000000 0.000000 7.202771\nBa Br Cl\n2 1 3\ndirect\n0.666666 0.333333 0.234347 Ba\n0.333332 0.666667 0.765653 Ba\n0.000000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n0.666666 0.333333 0.774861 Cl\n0.333332 0.666667 0.225139 Cl\n",
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"formula_full": "Ba2 Br1 Cl3",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-117459",
"created_at": "2022-09-04T14:38:45.216270Z",
"updated_at": "2022-09-04T14:38:45.216288Z",
"structure_string": "Ba2 B1 O3\n1.0\n-1.909948 2.333579 5.958813\n1.909948 -2.333579 5.958813\n1.909948 2.333579 -5.958813\nBa B O\n2 1 3\ndirect\n0.642222 0.642222 0.000000 Ba\n0.357777 0.357777 0.000000 Ba\n0.000000 0.000000 0.000000 B\n0.888422 0.888422 0.000000 O\n0.111577 0.111577 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:51.778733Z",
"updated_at": "2022-09-04T14:38:51.778745Z",
"structure_string": "Ba2 B1 N2\n1.0\n-2.066487 2.066487 5.764086\n2.066487 -2.066487 5.764086\n2.066487 2.066487 -5.764086\nBa B N\n2 1 2\ndirect\n0.645935 0.645935 0.000000 Ba\n0.354066 0.354066 0.000000 Ba\n0.000000 0.000000 0.000000 B\n0.881318 0.881318 0.000000 N\n0.118683 0.118683 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:36:18.005824Z",
"updated_at": "2022-09-04T14:36:18.005835Z",
"structure_string": "Ba2 Bi1 W1\n1.0\n0.000000 4.200509 4.200509\n4.200509 -0.000000 4.200509\n4.200509 4.200509 -0.000000\nBa Bi W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 W\n",
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{
"id": "jvasp-12489",
"created_at": "2022-09-04T14:38:04.719371Z",
"updated_at": "2022-09-04T14:38:04.719388Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.287878 -0.015965 3.002172\n1.740369 4.993298 3.002172\n-0.022543 -0.015965 6.080640\nBa Bi Sb O\n2 1 1 6\ndirect\n0.748937 0.748935 0.748935 Ba\n0.251064 0.251063 0.251064 Ba\n0.000000 0.000000 0.000000 Bi\n0.500001 0.499999 0.500000 Sb\n0.271649 0.780730 0.683105 O\n0.780731 0.683105 0.271647 O\n0.683107 0.271647 0.780730 O\n0.728353 0.219269 0.316894 O\n0.316895 0.728352 0.219269 O\n0.219271 0.316894 0.728352 O\n",
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"formula_full": "Ba2 Bi1 Sb1 O6",
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{
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"created_at": "2022-09-04T14:38:17.198093Z",
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"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.276925 0.000000 3.032889\n1.784846 4.989484 3.001651\n-0.005776 -0.007115 6.117155\nBa Bi Sb O\n2 1 1 6\ndirect\n0.248817 0.247744 0.254621 Ba\n0.751182 0.752255 0.745379 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.499999 0.500000 Sb\n0.297304 0.238423 0.698383 O\n0.234110 0.761575 0.301617 O\n0.702696 0.761575 0.301617 O\n0.765889 0.238423 0.698383 O\n0.731352 0.327315 0.209979 O\n0.268647 0.672683 0.790021 O\n",
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}