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{
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{
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{
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"structure_string": "Mg6 Si6\n1.0\n2.272683 4.963296 0.000000\n-2.272683 4.963296 0.000000\n0.000000 1.203176 9.692496\nMg Si\n6 6\ndirect\n0.090108 0.090108 0.874229 Mg\n0.909892 0.909892 0.125771 Mg\n0.442683 0.442683 0.355578 Mg\n0.557317 0.557317 0.644422 Mg\n0.206550 0.206550 0.165720 Mg\n0.793450 0.793450 0.834280 Mg\n0.258596 0.258596 0.634501 Si\n0.117633 0.117633 0.450033 Si\n0.414318 0.414318 0.915321 Si\n0.585682 0.585682 0.084679 Si\n0.741404 0.741404 0.365499 Si\n0.882367 0.882367 0.549967 Si\n",
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{
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"structure_string": "Ba8 Ca8 Tl7 Cu12 O39\n1.0\n3.886759 -0.000000 0.000000\n-0.000000 3.886759 0.000000\n-1.943379 -1.943379 71.322316\nBa Ca Tl Cu O\n8 8 7 12 39\ndirect\n0.480907 0.480907 0.961813 Ba\n0.519093 0.519093 0.038187 Ba\n0.406682 0.406682 0.813363 Ba\n0.593318 0.593318 0.186637 Ba\n0.851397 0.851397 0.702795 Ba\n0.148603 0.148603 0.297205 Ba\n0.778697 0.778697 0.557394 Ba\n0.221303 0.221303 0.442606 Ba\n0.454968 0.454968 0.909936 Ca\n0.545032 0.545032 0.090064 Ca\n0.431705 0.431705 0.863410 Ca\n0.568295 0.568295 0.136590 Ca\n0.826599 0.826599 0.653198 Ca\n0.173401 0.173401 0.346802 Ca\n0.803784 0.803784 0.607567 Ca\n0.196216 0.196216 0.392433 Ca\n0.000000 0.000000 0.000000 Tl\n0.886971 0.886971 0.773941 Tl\n0.113029 0.113029 0.226059 Tl\n0.371036 0.371036 0.742073 Tl\n0.628964 0.628964 0.257927 Tl\n0.258243 0.258243 0.516485 Tl\n0.741757 0.741757 0.483515 Tl\n0.965989 0.965989 0.931978 Cu\n0.034011 0.034011 0.068022 Cu\n0.943065 0.943065 0.886131 Cu\n0.056935 0.056935 0.113869 Cu\n0.920509 0.920509 0.841019 Cu\n0.079491 0.079491 0.158981 Cu\n0.337588 0.337588 0.675176 Cu\n0.662412 0.662412 0.324824 Cu\n0.315174 0.315174 0.630349 Cu\n0.684826 0.684826 0.369651 Cu\n0.293019 0.293019 0.586038 Cu\n0.706981 0.706981 0.413962 Cu\n0.500000 0.500000 0.000000 O\n0.985313 0.985313 0.970625 O\n0.014687 0.014687 0.029375 O\n0.465310 0.965310 0.930620 O\n0.965310 0.465310 0.930620 O\n0.534690 0.034690 0.069380 O\n0.034690 0.534690 0.069380 O\n0.442872 0.942872 0.885744 O\n0.942872 0.442872 0.885744 O\n0.557128 0.057128 0.114256 O\n0.057128 0.557128 0.114256 O\n0.420481 0.920481 0.840963 O\n0.920481 0.420481 0.840963 O\n0.579519 0.079519 0.159037 O\n0.079519 0.579519 0.159037 O\n0.901235 0.901235 0.802470 O\n0.098765 0.098765 0.197530 O\n0.385674 0.385674 0.771348 O\n0.614326 0.614326 0.228652 O\n0.872324 0.872324 0.744649 O\n0.127676 0.127676 0.255351 O\n0.356762 0.356762 0.713523 O\n0.643238 0.643238 0.286477 O\n0.337605 0.837605 0.675210 O\n0.837605 0.337605 0.675210 O\n0.662395 0.162395 0.324790 O\n0.162395 0.662395 0.324790 O\n0.315292 0.815292 0.630584 O\n0.815292 0.315292 0.630584 O\n0.684708 0.184708 0.369416 O\n0.184708 0.684708 0.369416 O\n0.292849 0.792849 0.585698 O\n0.792849 0.292849 0.585698 O\n0.707151 0.207151 0.414302 O\n0.207151 0.707151 0.414302 O\n0.272655 0.272655 0.545310 O\n0.727345 0.727345 0.454690 O\n0.756486 0.756486 0.512972 O\n0.243514 0.243514 0.487028 O\n",
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{
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{
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"formula_full": "Nb8 Cu4 S16",
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}
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}