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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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"structure_string": "Pr8 Sc12 Si16\n1.0\n7.251025 0.000000 0.000000\n0.000000 7.550387 0.000000\n0.000000 0.000000 14.256462\nPr Sc Si\n8 12 16\ndirect\n0.012002 0.172402 0.402406 Pr\n0.512002 0.327598 0.402406 Pr\n0.487998 0.672402 0.902406 Pr\n0.487998 0.672402 0.597594 Pr\n0.987998 0.827598 0.597594 Pr\n0.987998 0.827598 0.902406 Pr\n0.512002 0.327598 0.097594 Pr\n0.012002 0.172402 0.097594 Pr\n0.329025 0.175682 0.625123 Sc\n0.670975 0.824318 0.374877 Sc\n0.661820 0.999820 0.750000 Sc\n0.170975 0.675682 0.374877 Sc\n0.829025 0.324318 0.874877 Sc\n0.829025 0.324318 0.625123 Sc\n0.838180 0.499820 0.250000 Sc\n0.338180 0.000180 0.250000 Sc\n0.329025 0.175682 0.874877 Sc\n0.170975 0.675682 0.125123 Sc\n0.670975 0.824318 0.125123 Sc\n0.161820 0.500180 0.750000 Sc\n0.287186 0.882547 0.750000 Si\n0.465004 0.624654 0.250000 Si\n0.034996 0.124654 0.750000 Si\n0.534996 0.375346 0.750000 Si\n0.151375 0.463055 0.539664 Si\n0.965004 0.875346 0.250000 Si\n0.712814 0.117453 0.250000 Si\n0.848625 0.536945 0.039664 Si\n0.348625 0.963055 0.039664 Si\n0.151375 0.463055 0.960336 Si\n0.651375 0.036945 0.539664 Si\n0.348625 0.963055 0.460336 Si\n0.848625 0.536945 0.460336 Si\n0.787186 0.617453 0.750000 Si\n0.212814 0.382547 0.250000 Si\n0.651375 0.036945 0.960336 Si\n",
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"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n-5.497234 0.000000 0.000000\n-0.002657 -7.210024 0.000000\n1.245490 2.301322 14.772664\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.416179 0.169468 0.617473 Ba\n0.932294 0.706787 0.704955 Ba\n0.002606 0.994401 0.018150 Ba\n0.482479 0.457452 0.930402 Ba\n0.709112 0.578522 0.318152 Na\n0.208217 0.315742 0.318086 Na\n0.210605 0.857425 0.317630 Ca\n0.391082 0.644048 0.519268 Ti\n0.710249 0.095316 0.318299 Ti\n0.026790 0.520378 0.116318 Ti\n0.531292 0.804346 0.126613 Si\n0.887308 0.358320 0.508241 Si\n0.531298 0.240441 0.129394 Si\n0.887465 0.923059 0.507355 Si\n0.950076 0.283228 0.793447 S\n0.461404 0.881311 0.841305 S\n0.900309 0.153719 0.549091 O\n0.936710 0.083555 0.753609 O\n0.468425 0.081652 0.880003 O\n0.143865 0.467302 0.553949 O\n0.048808 0.562321 0.230656 O\n0.763820 0.695424 0.078901 O\n0.275175 0.321504 0.084451 O\n0.144472 0.843162 0.553020 O\n0.655992 0.841534 0.553955 O\n0.869962 0.323717 0.399100 O\n0.974034 0.309932 0.894960 O\n0.722989 0.380784 0.763210 O\n0.763807 0.321778 0.083268 O\n0.247694 0.786018 0.872451 O\n0.452639 0.093995 0.390325 O\n0.873449 0.889420 0.398610 O\n0.690357 0.787761 0.872579 O\n0.438248 0.852355 0.739782 O\n0.368325 0.612374 0.404910 O\n0.549326 0.273016 0.238451 O\n0.273290 0.696481 0.080150 O\n0.967717 0.049975 0.246095 O\n0.545936 0.837307 0.235423 O\n0.165371 0.376342 0.762345 O\n0.653073 0.466872 0.554783 O\n0.518550 0.010354 0.086730 O\n",
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{
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{
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"structure_string": "Li6 Co2 Ru2 O10\n1.0\n-4.485369 2.589629 -0.016854\n-1.503226 -7.782920 0.008427\n-1.480642 0.854848 4.833396\nLi Co Ru O\n6 2 2 10\ndirect\n0.000774 0.001547 0.000000 Li\n0.601644 0.203289 0.000000 Li\n0.200000 0.400000 0.000000 Li\n0.798356 0.596711 0.000000 Li\n0.399226 0.798453 0.000000 Li\n0.700000 0.400000 0.500000 Li\n0.897662 0.795324 0.500000 Co\n0.502338 0.004676 0.500000 Co\n0.300801 0.601603 0.500000 Ru\n0.099199 0.198397 0.500000 Ru\n0.860013 0.195874 0.270570 O\n0.428003 0.400000 0.266787 O\n0.064139 0.604126 0.270570 O\n0.632755 0.789930 0.266335 O\n0.242825 0.010070 0.266335 O\n0.539987 0.604126 0.729430 O\n0.157175 0.789930 0.733665 O\n0.767245 0.010070 0.733665 O\n0.335861 0.195874 0.729430 O\n0.971997 0.400000 0.733213 O\n",
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]
}