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{
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{
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"formula_full": "Ca12 Y4 Al12 B16 O60",
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{
"id": "mp-41742",
"created_at": "2022-09-04T14:43:54.145172Z",
"structure_string": "Ca2 Nd2 Ti2 Mn2 O12\n1.0\n5.673145 0.000000 0.000000\n0.000000 5.512429 0.000000\n0.000000 5.429051 7.600840\nCa Nd Ti Mn O\n2 2 2 2 12\ndirect\n0.701081 0.237958 0.249989 Ca\n0.298919 0.237958 0.749989 Ca\n0.197085 0.763471 0.249788 Nd\n0.802915 0.763471 0.749788 Nd\n0.744058 0.000685 0.000885 Ti\n0.255942 0.000685 0.500885 Ti\n0.747564 0.501883 0.499475 Mn\n0.252436 0.501883 0.999475 Mn\n0.773474 0.657761 0.254118 O\n0.032803 0.842762 0.953786 O\n0.051150 0.232899 0.546695 O\n0.551767 0.765784 0.952683 O\n0.535112 0.154746 0.546682 O\n0.275632 0.342052 0.245900 O\n0.226526 0.657761 0.754118 O\n0.967197 0.842762 0.453786 O\n0.948850 0.232899 0.046695 O\n0.448233 0.765784 0.452683 O\n0.464888 0.154746 0.046682 O\n0.724368 0.342052 0.745900 O\n",
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{
"id": "mp-1044157",
"created_at": "2022-09-04T14:43:54.144773Z",
"structure_string": "Y4 Si2 Sn13 Sb2 O28\n1.0\n13.785738 3.145336 0.000000\n-13.785738 3.145336 0.000000\n0.000000 2.427880 9.500541\nY Si Sn Sb O\n4 2 13 2 28\ndirect\n0.057387 0.476497 0.643440 Y\n0.523503 0.942613 0.356560 Y\n0.942613 0.523503 0.356560 Y\n0.476497 0.057387 0.643440 Y\n0.169326 0.169326 0.285940 Si\n0.830674 0.830674 0.714060 Si\n0.883148 0.625632 0.659201 Sn\n0.657576 0.802099 0.335467 Sn\n0.374368 0.116852 0.340799 Sn\n0.116852 0.374368 0.340799 Sn\n0.342424 0.197901 0.664533 Sn\n0.299574 0.700426 0.000000 Sn\n0.197901 0.342424 0.664533 Sn\n0.000000 0.000000 0.000000 Sn\n0.430312 0.569688 0.000000 Sn\n0.802099 0.657576 0.335467 Sn\n0.625632 0.883148 0.659201 Sn\n0.569688 0.430312 0.000000 Sn\n0.700426 0.299574 0.000000 Sn\n0.856718 0.143282 0.000000 Sb\n0.143282 0.856718 0.000000 Sb\n0.761600 0.037693 0.385714 O\n0.161530 0.606913 0.388751 O\n0.913196 0.913196 0.264557 O\n0.332634 0.332634 0.122936 O\n0.838470 0.393087 0.611249 O\n0.238400 0.962307 0.614286 O\n0.995734 0.612932 0.124823 O\n0.004266 0.387068 0.875177 O\n0.667366 0.667366 0.877064 O\n0.084549 0.256247 0.887052 O\n0.146451 0.248172 0.363301 O\n0.962307 0.238400 0.614286 O\n0.387068 0.004266 0.875177 O\n0.743753 0.915451 0.112948 O\n0.751828 0.853549 0.636699 O\n0.086804 0.086804 0.735443 O\n0.256247 0.084549 0.887052 O\n0.915451 0.743753 0.112948 O\n0.612932 0.995734 0.124823 O\n0.097695 0.386635 0.110889 O\n0.902305 0.613365 0.889111 O\n0.248172 0.146451 0.363301 O\n0.386635 0.097695 0.110889 O\n0.606913 0.161530 0.388751 O\n0.853549 0.751828 0.636699 O\n0.613365 0.902305 0.889111 O\n0.037693 0.761600 0.385714 O\n0.393087 0.838470 0.611249 O\n",
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{
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"structure_string": "Lu2 H48 C8 N8 Cl14\n1.0\n7.726552 0.000000 0.000000\n0.000000 9.924359 0.000000\n0.000000 0.200653 13.218725\nLu H C N Cl\n2 48 8 8 14\ndirect\n0.999909 0.500000 0.500000 Lu\n0.009533 0.000000 0.000000 Lu\n0.508376 0.894083 0.054290 H\n0.139782 0.099236 0.720214 H\n0.118106 0.678827 0.874336 H\n0.118106 0.321173 0.125664 H\n0.127527 0.496670 0.887260 H\n0.651743 0.268992 0.299960 H\n0.373721 0.306504 0.453231 H\n0.821070 0.938859 0.405830 H\n0.556149 0.784353 0.530715 H\n0.130541 0.841907 0.408575 H\n0.127527 0.503330 0.112740 H\n0.403046 0.750736 0.038798 H\n0.514043 0.661672 0.200225 H\n0.635953 0.814908 0.210424 H\n0.829077 0.573481 0.918117 H\n0.839812 0.491123 0.809849 H\n0.130541 0.158093 0.591425 H\n0.514043 0.338328 0.799775 H\n0.508376 0.105917 0.945710 H\n0.860380 0.187244 0.673441 H\n0.857951 0.973112 0.282686 H\n0.556149 0.215647 0.469285 H\n0.445231 0.651369 0.723270 H\n0.616345 0.250666 0.963459 H\n0.445231 0.348631 0.276730 H\n0.857951 0.026888 0.717314 H\n0.839812 0.508877 0.190151 H\n0.860380 0.812756 0.326559 H\n0.821070 0.061141 0.594170 H\n0.116936 0.574948 0.764521 H\n0.116936 0.425052 0.235479 H\n0.635953 0.185092 0.789576 H\n0.139782 0.900764 0.279786 H\n0.458603 0.171104 0.303683 H\n0.832559 0.659217 0.809790 H\n0.403046 0.249264 0.961202 H\n0.564284 0.383784 0.448029 H\n0.829077 0.426519 0.081883 H\n0.832559 0.340783 0.190210 H\n0.404907 0.181096 0.783130 H\n0.373721 0.693496 0.546769 H\n0.616345 0.749334 0.036541 H\n0.404907 0.818904 0.216870 H\n0.651743 0.731008 0.700040 H\n0.121024 0.979181 0.620780 H\n0.564284 0.616216 0.551971 H\n0.458603 0.828896 0.696317 H\n0.121024 0.020819 0.379220 H\n0.086430 0.919315 0.354905 C\n0.513839 0.269703 0.319270 C\n0.076696 0.582250 0.843372 C\n0.076696 0.417750 0.156628 C\n0.086430 0.080685 0.645095 C\n0.515803 0.229790 0.816802 C\n0.515803 0.770210 0.183198 C\n0.513839 0.730297 0.680730 C\n0.500255 0.703838 0.570944 N\n0.895441 0.088993 0.657169 N\n0.500255 0.296162 0.429056 N\n0.511026 0.207325 0.928627 N\n0.895441 0.911007 0.342831 N\n0.884058 0.575928 0.845903 N\n0.884058 0.424072 0.154097 N\n0.511026 0.792675 0.071373 N\n0.751401 0.417099 0.624672 Cl\n0.613291 0.000000 0.500000 Cl\n0.978683 0.770324 0.094555 Cl\n0.239876 0.587549 0.382783 Cl\n0.978683 0.229676 0.905445 Cl\n0.239876 0.412451 0.617217 Cl\n0.994981 0.272132 0.408015 Cl\n0.255702 0.083051 0.115269 Cl\n0.255702 0.916949 0.884731 Cl\n0.587967 0.500000 0.000000 Cl\n0.751401 0.582901 0.375328 Cl\n0.994981 0.727868 0.591985 Cl\n0.772064 0.912554 0.871823 Cl\n0.772064 0.087446 0.128177 Cl\n",
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"formula_full": "Lu2 H48 C8 N8 Cl14",
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{
"id": "mp-793779",
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"structure_string": "Li4 Fe3 Co3 Sn2 O16\n1.0\n2.986491 5.139622 0.000000\n-2.986491 5.139622 0.000000\n0.000000 0.114426 9.789891\nLi Fe Co Sn O\n4 3 3 2 16\ndirect\n0.664954 0.664954 0.105009 Li\n0.002979 0.002979 0.005100 Li\n0.002275 0.002275 0.506474 Li\n0.331655 0.331655 0.606225 Li\n0.830779 0.830779 0.786431 Fe\n0.170328 0.661901 0.285641 Fe\n0.661901 0.170328 0.285641 Fe\n0.338726 0.832810 0.785602 Co\n0.832810 0.338726 0.785602 Co\n0.169932 0.169932 0.285802 Co\n0.666093 0.666093 0.510152 Sn\n0.333513 0.333513 0.009897 Sn\n0.323554 0.840871 0.399573 O\n0.516116 0.516116 0.663412 O\n0.661374 0.661374 0.891427 O\n0.003597 0.003597 0.693360 O\n0.004430 0.004430 0.192042 O\n0.840871 0.323554 0.399573 O\n0.511342 0.964881 0.662264 O\n0.964881 0.511342 0.662264 O\n0.162849 0.162849 0.895899 O\n0.839544 0.839544 0.401862 O\n0.033370 0.477855 0.161031 O\n0.477855 0.033370 0.161031 O\n0.329884 0.329884 0.393262 O\n0.162922 0.678666 0.899619 O\n0.482663 0.482663 0.159183 O\n0.678666 0.162922 0.899619 O\n",
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"formula_full": "Li4 Fe3 Co3 Sn2 O16",
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{
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