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{
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{
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{
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"structure_string": "Ca4 H16 N8\n1.0\n7.328605 0.000000 0.000000\n0.000000 6.308532 0.000000\n0.000000 2.112017 5.999458\nCa H N\n4 16 8\ndirect\n0.379133 0.995688 0.750952 Ca\n0.879133 0.504312 0.249048 Ca\n0.620867 0.004312 0.249048 Ca\n0.120867 0.495688 0.750952 Ca\n0.028277 0.876539 0.933913 H\n0.528277 0.623461 0.066087 H\n0.971723 0.123461 0.066087 H\n0.471723 0.376539 0.933913 H\n0.181319 0.751879 0.117819 H\n0.681319 0.748121 0.882181 H\n0.818681 0.248121 0.882181 H\n0.318681 0.251879 0.117819 H\n0.229645 0.334465 0.372386 H\n0.729645 0.165535 0.627614 H\n0.770355 0.665535 0.627614 H\n0.270355 0.834465 0.372386 H\n0.088188 0.128406 0.467286 H\n0.588188 0.371594 0.532714 H\n0.911812 0.871594 0.532714 H\n0.411812 0.628406 0.467286 H\n0.119056 0.744654 0.975530 N\n0.619056 0.755346 0.024470 N\n0.880944 0.255346 0.024470 N\n0.380944 0.244654 0.975530 N\n0.137032 0.268232 0.498592 N\n0.637032 0.231768 0.501408 N\n0.862968 0.731768 0.501408 N\n0.362968 0.768232 0.498592 N\n",
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{
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{
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"structure_string": "Mg14 Cr1 Sb1\n1.0\n6.328013 -0.000000 -0.000000\n-3.164007 5.480220 0.000000\n0.000000 -0.000000 10.354712\nMg Cr Sb\n14 1 1\ndirect\n0.167132 0.833566 0.125000 Mg\n0.164623 0.832311 0.625000 Mg\n0.666434 0.332868 0.125000 Mg\n0.667689 0.335377 0.625000 Mg\n0.666434 0.833566 0.125000 Mg\n0.667689 0.832311 0.625000 Mg\n0.332237 0.167763 0.368906 Mg\n0.332237 0.167763 0.881094 Mg\n0.332237 0.664475 0.368906 Mg\n0.332237 0.664475 0.881094 Mg\n0.835525 0.167763 0.368906 Mg\n0.835525 0.167763 0.881094 Mg\n0.833333 0.666667 0.374272 Mg\n0.833333 0.666667 0.875728 Mg\n0.166667 0.333333 0.125000 Cr\n0.166667 0.333333 0.625000 Sb\n",
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{
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{
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{
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"structure_string": "Li10 Mn4 Fe2 B8 O24\n1.0\n9.159014 0.000000 0.000000\n0.000000 5.297302 0.000000\n0.000000 4.997649 9.762095\nLi Mn Fe B O\n10 4 2 8 24\ndirect\n0.235319 0.489217 0.348637 Li\n0.918708 0.458216 0.370641 Li\n0.245335 0.936973 0.879203 Li\n0.418628 0.545670 0.127067 Li\n0.733724 0.500238 0.161215 Li\n0.754665 0.936973 0.379203 Li\n0.764681 0.489217 0.848637 Li\n0.081292 0.458216 0.870641 Li\n0.581372 0.545670 0.627067 Li\n0.266276 0.500238 0.661215 Li\n0.571000 0.972079 0.880476 Mn\n0.080639 0.025223 0.623225 Mn\n0.429000 0.972079 0.380476 Mn\n0.919361 0.025223 0.123225 Mn\n0.744999 0.068436 0.609950 Fe\n0.255001 0.068436 0.109950 Fe\n0.574761 0.452987 0.381968 B\n0.914820 0.969154 0.864852 B\n0.074673 0.545624 0.121065 B\n0.410348 0.035652 0.631579 B\n0.085180 0.969154 0.364852 B\n0.425239 0.452987 0.881968 B\n0.589652 0.035652 0.131579 B\n0.925327 0.545624 0.621065 B\n0.585486 0.821174 0.091033 O\n0.916724 0.324326 0.585148 O\n0.203160 0.679478 0.124346 O\n0.939225 0.614901 0.153353 O\n0.541313 0.128338 0.666395 O\n0.282979 0.158830 0.643012 O\n0.439082 0.387811 0.346295 O\n0.698713 0.290918 0.389316 O\n0.783445 0.864761 0.843222 O\n0.045954 0.880608 0.831010 O\n0.084256 0.170308 0.414819 O\n0.411192 0.679078 0.912172 O\n0.083276 0.324326 0.085148 O\n0.414514 0.821174 0.591033 O\n0.458687 0.128338 0.166395 O\n0.717021 0.158830 0.143012 O\n0.796840 0.679478 0.624346 O\n0.060775 0.614901 0.653353 O\n0.216555 0.864761 0.343222 O\n0.954046 0.880608 0.331010 O\n0.560918 0.387811 0.846295 O\n0.301287 0.290918 0.889316 O\n0.588808 0.679078 0.412172 O\n0.915744 0.170308 0.914819 O\n",
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"formula_full": "Li10 Mn4 Fe2 B8 O24",
"formula_reduced": "Li5Mn2Fe(BO3)4",
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{
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"structure_string": "Li4 Fe3 Co3 Te2 O16\n1.0\n2.987118 5.192830 0.000000\n-2.987118 5.192830 0.000000\n0.000000 0.109802 9.749844\nLi Fe Co Te O\n4 3 3 2 16\ndirect\n0.664896 0.664896 0.910899 Li\n0.001611 0.001611 0.986442 Li\n0.004860 0.004860 0.482657 Li\n0.333452 0.333452 0.410787 Li\n0.829980 0.829980 0.214219 Fe\n0.659156 0.168881 0.712716 Fe\n0.168881 0.659156 0.712716 Fe\n0.824901 0.344375 0.210460 Co\n0.344375 0.824901 0.210460 Co\n0.172728 0.172728 0.712051 Co\n0.664740 0.664740 0.482450 Te\n0.330860 0.330860 0.985129 Te\n0.825462 0.342724 0.589090 O\n0.518813 0.518813 0.351701 O\n0.667941 0.667941 0.113053 O\n0.003043 0.003043 0.292089 O\n0.997308 0.997308 0.797310 O\n0.342724 0.825462 0.589090 O\n0.963279 0.524650 0.353462 O\n0.524650 0.963279 0.353462 O\n0.168874 0.168874 0.090058 O\n0.826764 0.826764 0.592995 O\n0.487461 0.037266 0.855312 O\n0.037266 0.487461 0.855312 O\n0.340578 0.340578 0.609244 O\n0.654145 0.168937 0.091565 O\n0.480286 0.480286 0.852138 O\n0.168937 0.654145 0.091565 O\n",
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"formula_full": "Li4 Fe3 Co3 Te2 O16",
"formula_reduced": "Li4Fe3Co3(TeO8)2",
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{
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"structure_string": "Na2 Fe1 Hg1 F6\n1.0\n6.246849 0.000000 0.000000\n3.123425 5.409930 0.000000\n3.123425 1.803310 5.100531\nNa Fe Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Hg\n0.221796 0.778204 0.221796 F\n0.778204 0.778204 0.221796 F\n0.778204 0.221796 0.778204 F\n0.778204 0.221796 0.221796 F\n0.221796 0.778204 0.778204 F\n0.221796 0.221796 0.778204 F\n",
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"formula_full": "Na2 Fe1 Hg1 F6",
"formula_reduced": "Na2FeHgF6",
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]
}