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{
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{
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{
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"structure_string": "B20 H48 C8 N4 O40\n1.0\n5.842647 6.756254 0.000000\n-5.842647 6.756254 0.000000\n0.000000 6.654834 16.043467\nB H C N O\n20 48 8 4 40\ndirect\n0.090037 0.273041 0.815404 B\n0.726959 0.909963 0.684596 B\n0.909963 0.726959 0.184596 B\n0.273041 0.090037 0.315404 B\n0.945279 0.199400 0.966375 B\n0.800600 0.054721 0.533625 B\n0.054721 0.800600 0.033625 B\n0.199400 0.945279 0.466375 B\n0.880606 0.082933 0.872843 B\n0.917067 0.119394 0.627157 B\n0.119394 0.917067 0.127157 B\n0.082933 0.880606 0.372843 B\n0.137270 0.525178 0.703726 B\n0.474822 0.862730 0.796274 B\n0.862730 0.474822 0.296274 B\n0.525178 0.137270 0.203726 B\n0.352358 0.331897 0.714128 B\n0.668103 0.647642 0.785872 B\n0.647642 0.668103 0.285872 B\n0.331897 0.352358 0.214128 B\n0.829865 0.173163 0.085722 H\n0.826837 0.170135 0.414278 H\n0.170135 0.826837 0.914278 H\n0.173163 0.829865 0.585722 H\n0.811894 0.980018 0.803722 H\n0.019982 0.188106 0.696278 H\n0.188106 0.019982 0.196278 H\n0.980018 0.811894 0.303722 H\n0.970988 0.695013 0.683492 H\n0.304987 0.029012 0.816508 H\n0.029012 0.304987 0.316508 H\n0.695013 0.970988 0.183492 H\n0.533520 0.177092 0.703800 H\n0.822908 0.466480 0.796200 H\n0.466480 0.822908 0.296200 H\n0.177092 0.533520 0.203800 H\n0.737026 0.781638 0.548867 H\n0.218362 0.262974 0.951133 H\n0.262974 0.218362 0.451133 H\n0.781638 0.737026 0.048867 H\n0.817676 0.739149 0.456800 H\n0.260851 0.182324 0.043200 H\n0.182324 0.260851 0.543200 H\n0.739149 0.817676 0.956800 H\n0.897689 0.543866 0.569494 H\n0.456134 0.102311 0.930506 H\n0.102311 0.456134 0.430506 H\n0.543866 0.897689 0.069494 H\n0.795744 0.462708 0.517567 H\n0.537292 0.204256 0.982433 H\n0.204256 0.537292 0.482433 H\n0.462708 0.795744 0.017567 H\n0.696308 0.500087 0.615899 H\n0.499913 0.303692 0.884101 H\n0.303692 0.499913 0.384101 H\n0.500087 0.696308 0.115899 H\n0.550184 0.841513 0.469629 H\n0.158487 0.449816 0.030371 H\n0.449816 0.158487 0.530371 H\n0.841513 0.550184 0.969629 H\n0.489681 0.684470 0.560880 H\n0.315530 0.510319 0.939120 H\n0.510319 0.315530 0.439120 H\n0.684470 0.489681 0.060880 H\n0.573097 0.643719 0.461191 H\n0.356281 0.426903 0.038809 H\n0.426903 0.356281 0.538809 H\n0.643719 0.573097 0.961191 H\n0.784744 0.541733 0.557221 C\n0.458267 0.215256 0.942779 C\n0.215256 0.458267 0.442779 C\n0.541733 0.784744 0.057221 C\n0.576019 0.719095 0.500528 C\n0.280905 0.423981 0.999472 C\n0.423981 0.280905 0.499472 C\n0.719095 0.576019 0.000528 C\n0.735350 0.703049 0.514113 N\n0.296951 0.264650 0.985887 N\n0.264650 0.296951 0.485887 N\n0.703049 0.735350 0.014113 N\n0.066998 0.270087 0.903273 O\n0.729913 0.933002 0.596727 O\n0.933002 0.729913 0.096727 O\n0.270087 0.066998 0.403273 O\n0.923300 0.221259 0.043477 O\n0.778741 0.076700 0.456523 O\n0.076700 0.778741 0.956523 O\n0.221259 0.923300 0.543477 O\n0.849167 0.105642 0.951967 O\n0.894358 0.150833 0.548033 O\n0.150833 0.894358 0.048033 O\n0.105642 0.849167 0.451967 O\n0.787711 0.982969 0.862907 O\n0.017031 0.212289 0.637093 O\n0.212289 0.017031 0.137093 O\n0.982969 0.787711 0.362907 O\n0.996189 0.157015 0.807602 O\n0.842985 0.003811 0.692398 O\n0.003811 0.842985 0.192398 O\n0.157015 0.996189 0.307602 O\n0.038446 0.429909 0.769243 O\n0.570091 0.961554 0.730757 O\n0.961554 0.570091 0.230757 O\n0.429909 0.038446 0.269243 O\n0.084307 0.668382 0.660925 O\n0.331618 0.915693 0.839075 O\n0.915693 0.331618 0.339075 O\n0.668382 0.084307 0.160925 O\n0.294985 0.480099 0.676102 O\n0.519901 0.705015 0.823898 O\n0.705015 0.519901 0.323898 O\n0.480099 0.294985 0.176102 O\n0.505607 0.289328 0.681206 O\n0.710672 0.494393 0.818794 O\n0.494393 0.710672 0.318794 O\n0.289328 0.505607 0.181206 O\n0.257480 0.232994 0.780472 O\n0.767006 0.742520 0.719528 O\n0.742520 0.767006 0.219528 O\n0.232994 0.257480 0.280472 O\n",
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{
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"structure_string": "Ba2 Tl1 Cu1 Hg1 O6\n1.0\n3.900538 0.000000 0.000000\n0.000000 4.286455 0.000000\n1.950269 2.143228 10.825611\nBa Tl Cu Hg O\n2 1 1 1 6\ndirect\n0.413034 0.413034 0.173932 Ba\n0.586439 0.586439 0.827123 Ba\n0.795745 0.795745 0.408511 Tl\n0.001715 0.001715 0.996570 Cu\n0.201680 0.201680 0.596640 Hg\n0.097789 0.097789 0.804422 O\n0.896662 0.896662 0.206676 O\n0.496969 0.996969 0.006061 O\n0.001078 0.501078 0.997844 O\n0.776481 0.276481 0.447038 O\n0.232408 0.732408 0.535183 O\n",
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{
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{
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{
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{
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{
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{
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}