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{
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{
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"structure_string": "Mg30 Cu1 Si1 O32\n1.0\n8.523964 0.000000 0.000000\n0.000000 8.523964 -0.000000\n0.000000 -0.000000 8.570066\nMg Cu Si O\n30 1 1 32\ndirect\n-0.000000 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.248966 0.245304 Mg\n-0.000000 0.248966 0.754696 Mg\n-0.000000 0.751034 0.245304 Mg\n-0.000000 0.751034 0.754696 Mg\n0.500000 0.249829 0.248457 Mg\n0.500000 0.249829 0.751543 Mg\n0.500000 0.750171 0.248457 Mg\n0.500000 0.750171 0.751543 Mg\n0.248966 -0.000000 0.245304 Mg\n0.248966 -0.000000 0.754696 Mg\n0.249829 0.500000 0.248457 Mg\n0.249829 0.500000 0.751543 Mg\n0.751034 -0.000000 0.245304 Mg\n0.751034 -0.000000 0.754696 Mg\n0.750171 0.500000 0.248457 Mg\n0.750171 0.500000 0.751543 Mg\n0.248022 0.248022 -0.000000 Mg\n0.250655 0.250655 0.500000 Mg\n0.248022 0.751978 0.000000 Mg\n0.250655 0.749345 0.500000 Mg\n0.751978 0.248022 -0.000000 Mg\n0.749345 0.250655 0.500000 Mg\n0.751978 0.751978 0.000000 Mg\n0.749345 0.749345 0.500000 Mg\n-0.000000 -0.000000 -0.000000 Cu\n-0.000000 -0.000000 0.500000 Si\n0.261861 -0.000000 -0.000000 O\n0.227002 -0.000000 0.500000 O\n0.251375 0.500000 0.000000 O\n0.247086 0.500000 0.500000 O\n0.738139 -0.000000 0.000000 O\n0.772998 -0.000000 0.500000 O\n0.748625 0.500000 -0.000000 O\n0.752914 0.500000 0.500000 O\n0.248836 0.248836 0.251247 O\n0.248836 0.248836 0.748753 O\n0.248836 0.751164 0.251247 O\n0.248836 0.751164 0.748753 O\n0.751164 0.248836 0.251247 O\n0.751164 0.248836 0.748753 O\n0.751164 0.751164 0.251247 O\n0.751164 0.751164 0.748753 O\n-0.000000 -0.000000 0.294908 O\n-0.000000 -0.000000 0.705092 O\n-0.000000 0.500000 0.256748 O\n-0.000000 0.500000 0.743252 O\n0.500000 -0.000000 0.256748 O\n0.500000 -0.000000 0.743252 O\n0.500000 0.500000 0.252375 O\n0.500000 0.500000 0.747625 O\n-0.000000 0.261861 0.000000 O\n-0.000000 0.227002 0.500000 O\n-0.000000 0.738139 0.000000 O\n-0.000000 0.772998 0.500000 O\n0.500000 0.251375 -0.000000 O\n0.500000 0.247086 0.500000 O\n0.500000 0.748625 0.000000 O\n0.500000 0.752914 0.500000 O\n",
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{
"id": "mp-1183429",
"created_at": "2022-09-04T14:43:09.918736Z",
"structure_string": "Be2 Si2 O5\n1.0\n3.331272 0.000000 0.000000\n0.000000 3.331272 0.000000\n0.000000 0.000000 6.680983\nBe Si O\n2 2 5\ndirect\n0.500000 0.500000 0.248176 Be\n0.500000 0.500000 0.751824 Be\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.172890 O\n0.500000 0.000000 0.827110 O\n0.000000 0.500000 0.172890 O\n0.000000 0.500000 0.827110 O\n0.500000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Sr2 H8 O12\n1.0\n3.006297 4.120636 0.000000\n-3.006297 4.120636 0.000000\n0.000000 1.671844 8.366406\nSr H O\n2 8 12\ndirect\n0.833490 0.166510 0.750000 Sr\n0.166510 0.833490 0.250000 Sr\n0.686174 0.723143 0.553017 H\n0.276857 0.313826 0.946983 H\n0.313826 0.276857 0.446983 H\n0.723143 0.686174 0.053017 H\n0.387499 0.792198 0.869384 H\n0.792198 0.387499 0.369384 H\n0.207802 0.612501 0.630616 H\n0.612501 0.207802 0.130616 H\n0.844217 0.816042 0.542246 O\n0.183958 0.155783 0.957754 O\n0.155783 0.183958 0.457754 O\n0.816042 0.844217 0.042246 O\n0.994860 0.653600 0.678474 O\n0.346400 0.005140 0.821526 O\n0.005140 0.346400 0.321526 O\n0.653600 0.994860 0.178474 O\n0.452354 0.510984 0.919858 O\n0.489016 0.547646 0.580142 O\n0.547646 0.489016 0.080142 O\n0.510984 0.452354 0.419858 O\n",
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{
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"structure_string": "Li1 Fe5 O5 F1\n1.0\n1.794257 -3.072832 0.000000\n1.794257 3.072832 0.000000\n0.000000 0.000000 13.450528\nLi Fe O F\n1 5 5 1\ndirect\n0.666414 0.333586 0.000000 Li\n0.658821 0.341179 0.668993 Fe\n0.658821 0.341179 0.331007 Fe\n0.328314 0.671686 0.500000 Fe\n0.326838 0.673162 0.833677 Fe\n0.326838 0.673162 0.166323 Fe\n0.677011 0.322989 0.500000 O\n0.676413 0.323587 0.162234 O\n0.676413 0.323587 0.837766 O\n0.333817 0.666183 0.668039 O\n0.333817 0.666183 0.331961 O\n0.334938 0.665062 0.000000 F\n",
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.453491 16.970957 0.000000\n-1.453491 16.970957 0.000000\n0.000000 0.360449 5.150399\nLi Mn Co O\n8 2 4 14\ndirect\n0.500244 0.500244 0.503558 Li\n0.927316 0.927316 0.359641 Li\n0.355869 0.355869 0.215840 Li\n0.785117 0.785117 0.069439 Li\n0.213774 0.213774 0.928108 Li\n0.074804 0.074804 0.636624 Li\n0.643219 0.643219 0.774569 Li\n0.143354 0.143354 0.295245 Li\n0.000037 0.000037 0.007244 Mn\n0.575004 0.575004 0.161150 Mn\n0.427615 0.427615 0.849012 Co\n0.855785 0.855785 0.707713 Co\n0.284432 0.284432 0.562308 Co\n0.711289 0.711289 0.417162 Co\n0.534320 0.534320 0.860006 O\n0.960001 0.960001 0.694564 O\n0.389455 0.389455 0.544215 O\n0.819633 0.819633 0.406420 O\n0.248981 0.248981 0.264540 O\n0.103566 0.103566 0.981456 O\n0.683723 0.683723 0.143658 O\n0.467435 0.467435 0.170624 O\n0.895622 0.895622 0.007117 O\n0.322017 0.322017 0.872812 O\n0.749684 0.749684 0.709311 O\n0.181833 0.181833 0.603308 O\n0.040739 0.040739 0.315804 O\n0.605133 0.605133 0.438551 O\n",
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{
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{
"id": "mp-1197987",
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"structure_string": "Na12 B24 Br4 O40\n1.0\n7.579837 0.000000 0.000000\n0.000000 9.991546 0.000000\n0.000000 0.000000 12.878836\nNa B Br O\n12 24 4 40\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.852655 0.750000 0.203312 Na\n0.647345 0.750000 0.703312 Na\n0.147345 0.250000 0.796688 Na\n0.352655 0.250000 0.296688 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.487872 0.517827 0.230613 B\n0.012128 0.982173 0.730613 B\n0.512128 0.017827 0.769387 B\n0.987872 0.482173 0.269387 B\n0.512128 0.482173 0.769387 B\n0.987872 0.017827 0.269387 B\n0.487872 0.982173 0.230613 B\n0.012128 0.517827 0.730613 B\n0.249182 0.880667 0.337130 B\n0.250818 0.619333 0.837130 B\n0.750818 0.380667 0.662870 B\n0.749182 0.119333 0.162870 B\n0.750818 0.119333 0.662870 B\n0.749182 0.380667 0.162870 B\n0.249182 0.619333 0.337130 B\n0.250818 0.880667 0.837130 B\n0.394874 0.750000 0.183832 B\n0.105126 0.750000 0.683832 B\n0.605126 0.250000 0.816168 B\n0.894874 0.250000 0.316168 B\n0.257289 0.750000 0.004941 B\n0.242711 0.750000 0.504941 B\n0.742711 0.250000 0.995059 B\n0.757289 0.250000 0.495059 B\n0.787872 0.750000 0.956182 Br\n0.712128 0.750000 0.456182 Br\n0.212128 0.250000 0.043818 Br\n0.287872 0.250000 0.543818 Br\n0.248493 0.750000 0.110517 O\n0.251507 0.750000 0.610517 O\n0.751507 0.250000 0.889483 O\n0.748493 0.250000 0.389483 O\n0.321189 0.750000 0.294141 O\n0.178811 0.750000 0.794141 O\n0.678811 0.250000 0.705859 O\n0.821189 0.250000 0.205859 O\n0.372475 0.510701 0.313476 O\n0.127525 0.989299 0.813476 O\n0.627525 0.010701 0.686524 O\n0.872475 0.489299 0.186524 O\n0.627525 0.489299 0.686524 O\n0.872475 0.010701 0.186524 O\n0.372475 0.989299 0.313476 O\n0.127525 0.510701 0.813476 O\n0.575711 0.401783 0.208116 O\n0.924289 0.098217 0.708116 O\n0.424289 0.901783 0.791884 O\n0.075711 0.598217 0.291884 O\n0.424289 0.598217 0.791884 O\n0.075711 0.901783 0.291884 O\n0.575711 0.098217 0.208116 O\n0.924289 0.401783 0.708116 O\n0.506601 0.630369 0.170533 O\n0.993399 0.869631 0.670533 O\n0.493399 0.130369 0.829467 O\n0.006601 0.369631 0.329467 O\n0.493399 0.369631 0.829467 O\n0.006601 0.130369 0.329467 O\n0.506601 0.869631 0.170533 O\n0.993399 0.630369 0.670533 O\n0.240893 0.870208 0.451708 O\n0.259107 0.629792 0.951708 O\n0.759107 0.370208 0.548292 O\n0.740893 0.129792 0.048292 O\n0.759107 0.129792 0.548292 O\n0.740893 0.370208 0.048292 O\n0.240893 0.629792 0.451708 O\n0.259107 0.870208 0.951708 O\n",
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"formula_full": "Na12 B24 Br4 O40",
"formula_reduced": "Na3B6BrO10",
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"spacegroup": 62
},
{
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"structure_string": "Ta4 Co4 Ge4\n1.0\n3.743122 0.000000 0.000000\n0.000000 6.327936 0.000000\n0.000000 0.000000 7.164399\nTa Co Ge\n4 4 4\ndirect\n0.250000 0.020419 0.181036 Ta\n0.250000 0.520419 0.318964 Ta\n0.750000 0.979581 0.818964 Ta\n0.750000 0.479581 0.681036 Ta\n0.250000 0.142330 0.563807 Co\n0.250000 0.642330 0.936193 Co\n0.750000 0.857670 0.436193 Co\n0.750000 0.357670 0.063807 Co\n0.250000 0.771710 0.619422 Ge\n0.250000 0.271710 0.880578 Ge\n0.750000 0.228290 0.380578 Ge\n0.750000 0.728290 0.119422 Ge\n",
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"density": 12.232425325929317,
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"volume": 169.69764878050555,
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"formula_full": "Ta4 Co4 Ge4",
"formula_reduced": "TaCoGe",
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}
]
}