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{
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{
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{
"id": "mp-1247183",
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"structure_string": "Ba12 Ir8 N16\n1.0\n6.685384 0.000000 0.000000\n0.000000 10.119539 0.000000\n0.000000 0.000000 10.336378\nBa Ir N\n12 8 16\ndirect\n0.608718 0.161085 0.419208 Ba\n0.891282 0.838915 0.419208 Ba\n0.608718 0.338915 0.080792 Ba\n0.891282 0.661085 0.080792 Ba\n0.391282 0.838915 0.580792 Ba\n0.108718 0.161085 0.580792 Ba\n0.391282 0.661085 0.919208 Ba\n0.108718 0.338915 0.919208 Ba\n0.750000 0.500000 0.400054 Ba\n0.750000 0.000000 0.099946 Ba\n0.250000 0.500000 0.599946 Ba\n0.250000 0.000000 0.900054 Ba\n0.750000 0.500000 0.723812 Ir\n0.750000 0.000000 0.776188 Ir\n0.250000 0.500000 0.276188 Ir\n0.250000 0.000000 0.223812 Ir\n0.588132 0.250000 0.750000 Ir\n0.911868 0.750000 0.750000 Ir\n0.411868 0.750000 0.250000 Ir\n0.088132 0.250000 0.250000 Ir\n0.898678 0.372459 0.626358 N\n0.601322 0.627541 0.626358 N\n0.898678 0.127541 0.873642 N\n0.601322 0.872459 0.873642 N\n0.101322 0.627541 0.373642 N\n0.398678 0.372459 0.373642 N\n0.101322 0.872459 0.126358 N\n0.398678 0.127541 0.126358 N\n0.514346 0.418523 0.830803 N\n0.985654 0.581477 0.830803 N\n0.514346 0.081477 0.669197 N\n0.985654 0.918523 0.669197 N\n0.485654 0.581477 0.169197 N\n0.014346 0.418523 0.169197 N\n0.485654 0.918523 0.330803 N\n0.014346 0.081477 0.330803 N\n",
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{
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{
"id": "mp-1211639",
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"structure_string": "Li4 Ca44 Sb36\n1.0\n11.961360 0.000000 0.000000\n0.000000 11.961360 0.000000\n0.000000 0.000000 17.297400\nLi Ca Sb\n4 44 36\ndirect\n0.096540 0.096540 0.000000 Li\n0.903460 0.903460 0.000000 Li\n0.403460 0.596540 0.500000 Li\n0.596540 0.403460 0.500000 Li\n0.292834 0.292834 0.000000 Ca\n0.707166 0.707166 0.000000 Ca\n0.207166 0.792834 0.500000 Ca\n0.792834 0.207166 0.500000 Ca\n0.174918 0.825082 0.000000 Ca\n0.825082 0.174918 0.000000 Ca\n0.674918 0.674918 0.500000 Ca\n0.325082 0.325082 0.500000 Ca\n0.014705 0.249657 0.186573 Ca\n0.985295 0.750343 0.813427 Ca\n0.985295 0.750343 0.186573 Ca\n0.250343 0.514705 0.686573 Ca\n0.485295 0.749657 0.313427 Ca\n0.014705 0.249657 0.813427 Ca\n0.749657 0.485295 0.313427 Ca\n0.514705 0.250343 0.686573 Ca\n0.749657 0.485295 0.686573 Ca\n0.514705 0.250343 0.313427 Ca\n0.250343 0.514705 0.313427 Ca\n0.485295 0.749657 0.686573 Ca\n0.249657 0.014705 0.813427 Ca\n0.750343 0.985295 0.186573 Ca\n0.750343 0.985295 0.813427 Ca\n0.249657 0.014705 0.186573 Ca\n0.000000 0.000000 0.343049 Ca\n0.000000 0.000000 0.656951 Ca\n0.500000 0.500000 0.843049 Ca\n0.500000 0.500000 0.156951 Ca\n0.019307 0.342859 0.395775 Ca\n0.980693 0.657141 0.604225 Ca\n0.980693 0.657141 0.395775 Ca\n0.157141 0.519307 0.895775 Ca\n0.480693 0.842859 0.104225 Ca\n0.019307 0.342859 0.604225 Ca\n0.842859 0.480693 0.104225 Ca\n0.519307 0.157141 0.895775 Ca\n0.842859 0.480693 0.895775 Ca\n0.519307 0.157141 0.104225 Ca\n0.157141 0.519307 0.104225 Ca\n0.480693 0.842859 0.895775 Ca\n0.342859 0.019307 0.604225 Ca\n0.657141 0.980693 0.395775 Ca\n0.657141 0.980693 0.604225 Ca\n0.342859 0.019307 0.395775 Ca\n0.032000 0.333261 0.000000 Sb\n0.968000 0.666739 0.000000 Sb\n0.166739 0.532000 0.500000 Sb\n0.468000 0.833261 0.500000 Sb\n0.833261 0.468000 0.500000 Sb\n0.532000 0.166739 0.500000 Sb\n0.333261 0.032000 0.000000 Sb\n0.666739 0.968000 0.000000 Sb\n0.314694 0.314694 0.176944 Sb\n0.685306 0.685306 0.823056 Sb\n0.685306 0.685306 0.176944 Sb\n0.185306 0.814694 0.676944 Sb\n0.185306 0.814694 0.323056 Sb\n0.314694 0.314694 0.823056 Sb\n0.814694 0.185306 0.323056 Sb\n0.814694 0.185306 0.676944 Sb\n0.223079 0.223079 0.321772 Sb\n0.776921 0.776921 0.678228 Sb\n0.776921 0.776921 0.321772 Sb\n0.276921 0.723079 0.821772 Sb\n0.276921 0.723079 0.178228 Sb\n0.223079 0.223079 0.678228 Sb\n0.723079 0.276921 0.178228 Sb\n0.723079 0.276921 0.821772 Sb\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.500000 0.000000 0.750000 Sb\n0.000000 0.000000 0.133523 Sb\n0.000000 0.000000 0.866477 Sb\n0.500000 0.500000 0.633523 Sb\n0.500000 0.500000 0.366477 Sb\n0.375472 0.624528 0.000000 Sb\n0.624528 0.375472 0.000000 Sb\n0.875472 0.875472 0.500000 Sb\n0.124528 0.124528 0.500000 Sb\n",
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{
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"structure_string": "Li2 Mn2 P6 H20 O28\n1.0\n-7.507181 0.000000 0.000000\n-0.294294 -9.548816 0.000000\n2.494104 4.000350 9.099037\nLi Mn P H O\n2 2 6 20 28\ndirect\n0.971677 0.698657 0.375626 Li\n0.028323 0.301343 0.624374 Li\n0.559166 0.450417 0.722819 Mn\n0.440834 0.549583 0.277181 Mn\n0.016156 0.156398 0.864384 P\n0.983844 0.843602 0.135616 P\n0.149239 0.660909 0.885658 P\n0.850761 0.339091 0.114342 P\n0.083939 0.175393 0.286425 P\n0.916061 0.824607 0.713575 P\n0.561607 0.245011 0.017586 H\n0.438393 0.754989 0.982414 H\n0.487528 0.126528 0.597861 H\n0.512472 0.873472 0.402139 H\n0.208405 0.949487 0.641797 H\n0.791595 0.050513 0.358203 H\n0.604083 0.140741 0.493730 H\n0.395917 0.859259 0.506270 H\n0.298521 0.409100 0.460400 H\n0.701479 0.590900 0.539600 H\n0.715550 0.413124 0.445850 H\n0.284450 0.586876 0.554150 H\n0.712679 0.622593 0.155318 H\n0.287321 0.377407 0.844682 H\n0.351914 0.214946 0.763807 H\n0.648086 0.785054 0.236193 H\n0.655607 0.938598 0.967433 H\n0.344393 0.061402 0.032567 H\n0.594881 0.036502 0.250536 H\n0.405119 0.963498 0.749464 H\n0.894069 0.997860 0.819843 O\n0.105931 0.002140 0.180157 O\n0.120628 0.725366 0.047070 O\n0.879372 0.274634 0.952930 O\n0.993069 0.818179 0.271156 O\n0.006931 0.181821 0.728844 O\n0.802274 0.834863 0.031485 O\n0.197726 0.165137 0.968515 O\n0.934976 0.495786 0.209866 O\n0.065024 0.504214 0.790134 O\n0.365656 0.660316 0.908644 O\n0.634344 0.339684 0.091356 O\n0.745287 0.731736 0.689053 O\n0.254713 0.268264 0.310947 O\n0.989286 0.816982 0.586383 O\n0.010714 0.183018 0.413617 O\n0.092385 0.787606 0.824568 O\n0.907615 0.212394 0.175432 O\n0.387305 0.325332 0.802920 O\n0.612695 0.674668 0.197080 O\n0.563367 0.199207 0.585113 O\n0.436633 0.800793 0.414887 O\n0.319972 0.492064 0.564534 O\n0.680028 0.507936 0.435466 O\n0.660022 0.017462 0.337635 O\n0.339978 0.982538 0.662365 O\n0.451058 0.999453 0.054412 O\n0.548942 0.000547 0.945588 O\n",
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},
{
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"structure_string": "Ta10 Al6 C2\n1.0\n3.899676 -6.754437 0.000000\n3.899676 6.754437 0.000000\n0.000000 0.000000 5.353209\nTa Al C\n10 6 2\ndirect\n0.231658 0.000000 0.250000 Ta\n0.768342 0.000000 0.750000 Ta\n0.000000 0.231658 0.250000 Ta\n0.000000 0.768342 0.750000 Ta\n0.768342 0.768342 0.250000 Ta\n0.231658 0.231658 0.750000 Ta\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.000000 Ta\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.591977 0.000000 0.250000 Al\n0.408023 0.000000 0.750000 Al\n0.000000 0.591977 0.250000 Al\n0.000000 0.408023 0.750000 Al\n0.408023 0.408023 0.250000 Al\n0.591977 0.591977 0.750000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Ta10 Al6 C2",
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]
}