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{
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{
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{
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{
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"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.278127 0.000000 0.000000\n3.115510 5.519474 0.000000\n0.130965 0.024346 29.543048\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.702396 0.658592 0.963013 Ba\n0.644855 0.682229 0.290063 Ba\n0.679373 0.671888 0.611536 Ba\n0.321109 0.329302 0.447140 Ba\n0.296092 0.324682 0.120561 Ba\n0.382475 0.295774 0.781339 Ba\n0.757048 0.604983 0.757192 Yb\n0.632866 0.609773 0.096899 Yb\n0.652944 0.653951 0.428080 Yb\n0.381035 0.335736 0.909367 Yb\n0.338133 0.339552 0.559086 Yb\n0.325183 0.317373 0.238233 Yb\n0.316395 0.859721 0.189300 Al\n0.331461 0.873693 0.516763 Al\n0.020084 0.994148 0.931677 Al\n0.865016 0.813524 0.515950 Al\n0.107057 0.687551 0.357649 Al\n0.168389 0.656930 0.681264 Al\n0.146848 0.664139 0.022073 Al\n0.190675 0.150783 0.681552 Al\n0.175238 0.135437 0.354619 Al\n0.153169 0.155150 0.024305 Al\n0.694089 0.178902 0.684269 Al\n0.647521 0.217298 0.352462 Al\n0.646662 0.186372 0.017150 Al\n0.377828 0.837293 0.852525 Si\n0.020765 0.959856 0.768245 Si\n0.001660 0.013522 0.595617 Si\n0.994983 0.008094 0.433469 Si\n0.966642 0.021027 0.267594 Si\n0.972367 0.011273 0.104465 Si\n0.831921 0.809325 0.190993 Si\n0.892061 0.777766 0.852405 Si\n0.760647 0.356273 0.192323 Si\n0.796959 0.344526 0.519805 Si\n0.809552 0.363214 0.856093 Si\n0.045939 0.954770 0.828063 N\n0.207579 0.746566 0.079668 N\n0.065130 0.710878 0.741659 N\n0.962551 0.766311 0.416547 N\n0.013722 0.461113 0.343768 N\n0.990136 0.486760 0.033664 N\n0.992324 0.476429 0.837713 N\n0.935777 0.499843 0.181532 N\n0.969372 0.483603 0.512034 N\n0.755783 0.261965 0.576188 N\n0.783255 0.273741 0.908011 N\n0.728759 0.267676 0.245845 N\n0.509523 0.537742 0.837799 N\n0.493580 0.543262 0.504897 N\n0.469392 0.537474 0.173457 N\n0.250697 0.974740 0.081002 N\n0.068021 0.181859 0.741877 N\n0.262141 0.970495 0.410143 N\n0.582794 0.943698 0.840947 N\n0.528754 0.984068 0.185351 N\n0.538994 0.992676 0.508359 N\n0.714369 0.202295 0.077729 N\n0.792570 0.228008 0.743818 N\n0.747931 0.253382 0.409851 N\n0.966725 0.009146 0.164625 N\n0.986602 0.992355 0.993873 N\n0.016815 0.991602 0.656291 N\n0.991487 0.028538 0.494771 N\n0.975394 0.999601 0.325596 N\n0.307091 0.931454 0.906056 O\n0.261046 0.998489 0.579128 O\n0.224779 0.992292 0.246633 O\n0.517076 0.024172 0.688291 O\n0.470815 0.082612 0.332977 O\n0.449328 0.071081 0.998834 O\n0.999569 0.742427 0.905903 O\n0.015667 0.763002 0.575555 O\n0.973140 0.773200 0.242723 O\n0.493153 0.494581 0.674191 O\n0.428084 0.532850 0.344264 O\n0.435664 0.485831 0.992559 O\n0.076977 0.447760 0.661532 O\n",
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{
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"structure_string": "Mo6 H24 C8 N2 O20\n1.0\n0.000000 7.279460 7.279460\n7.279460 0.000000 7.279460\n7.279460 7.279460 0.000000\nMo H C N O\n6 24 8 2 20\ndirect\n0.161827 0.838173 0.161827 Mo\n0.838173 0.161827 0.161827 Mo\n0.838173 0.838173 0.161827 Mo\n0.838173 0.161827 0.838173 Mo\n0.161827 0.161827 0.838173 Mo\n0.161827 0.838173 0.838173 Mo\n0.265133 0.439800 0.265133 H\n0.029933 0.265133 0.265133 H\n0.439800 0.029933 0.265133 H\n0.029933 0.439800 0.265133 H\n0.439800 0.265133 0.265133 H\n0.265133 0.029933 0.265133 H\n0.029933 0.265133 0.439800 H\n0.265133 0.265133 0.029933 H\n0.265133 0.265133 0.439800 H\n0.439800 0.265133 0.029933 H\n0.265133 0.439800 0.029933 H\n0.265133 0.029933 0.439800 H\n0.734867 0.560200 0.734867 H\n0.970067 0.734867 0.734867 H\n0.560200 0.970067 0.734867 H\n0.970067 0.560200 0.734867 H\n0.560200 0.734867 0.734867 H\n0.734867 0.970067 0.734867 H\n0.970067 0.734867 0.560200 H\n0.734867 0.734867 0.970067 H\n0.734867 0.734867 0.560200 H\n0.560200 0.734867 0.970067 H\n0.734867 0.560200 0.970067 H\n0.734867 0.970067 0.560200 H\n0.309558 0.309558 0.309558 C\n0.071327 0.309558 0.309558 C\n0.309558 0.071327 0.309558 C\n0.309558 0.309558 0.071327 C\n0.690442 0.690442 0.690442 C\n0.928673 0.690442 0.690442 C\n0.690442 0.928673 0.690442 C\n0.690442 0.690442 0.928673 C\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.261894 O\n0.738106 0.000000 0.261894 O\n0.000000 0.738106 0.261894 O\n0.738106 0.261894 0.000000 O\n0.000000 0.261894 0.000000 O\n0.000000 0.261894 0.738106 O\n0.261894 0.738106 0.000000 O\n0.261894 0.000000 0.738106 O\n0.261894 0.000000 0.000000 O\n0.000000 0.000000 0.738106 O\n0.000000 0.738106 0.000000 O\n0.738106 0.000000 0.000000 O\n0.279625 0.720375 0.279625 O\n0.720375 0.279625 0.279625 O\n0.720375 0.720375 0.279625 O\n0.720375 0.279625 0.720375 O\n0.279625 0.279625 0.720375 O\n0.279625 0.720375 0.720375 O\n0.500000 0.500000 0.500000 O\n",
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{
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