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{
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{
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{
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"structure_string": "Rb2 Ce1 Cu1 Br6\n1.0\n0.000000 5.588599 5.588599\n5.588599 0.000000 5.588599\n5.588599 5.588599 0.000000\nRb Ce Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.759580 0.240420 0.240420 Br\n0.240420 0.240420 0.759580 Br\n0.240420 0.759580 0.759580 Br\n0.240420 0.759580 0.240420 Br\n0.759580 0.240420 0.759580 Br\n0.759580 0.759580 0.240420 Br\n",
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{
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"structure_string": "H12 C4 O8 F4\n1.0\n0.000000 -6.587226 0.000000\n-6.693551 0.000000 0.000000\n0.000000 0.000000 -7.233102\nH C O F\n12 4 8 4\ndirect\n0.750000 0.118630 0.638970 H\n0.750000 0.618630 0.861030 H\n0.250000 0.881370 0.361030 H\n0.250000 0.381370 0.138970 H\n0.750000 0.394890 0.176973 H\n0.750000 0.894890 0.323027 H\n0.250000 0.605110 0.823027 H\n0.250000 0.105110 0.676973 H\n0.750000 0.108726 0.950195 H\n0.750000 0.608726 0.549805 H\n0.250000 0.891274 0.049805 H\n0.250000 0.391274 0.450195 H\n0.750000 0.253907 0.877716 C\n0.750000 0.753907 0.622284 C\n0.250000 0.746093 0.122284 C\n0.250000 0.246093 0.377716 C\n0.750000 0.413689 0.967235 O\n0.750000 0.913689 0.532765 O\n0.250000 0.586311 0.032765 O\n0.250000 0.086311 0.467235 O\n0.750000 0.258132 0.698532 O\n0.750000 0.758132 0.801468 O\n0.250000 0.741868 0.301468 O\n0.250000 0.241868 0.198532 O\n0.750000 0.390972 0.313304 F\n0.750000 0.890972 0.186696 F\n0.250000 0.609028 0.686696 F\n0.250000 0.109028 0.813304 F\n",
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{
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"structure_string": "Ba1 Ag2 Ge1 Se4\n1.0\n-3.564622 3.685043 4.244347\n3.564622 -3.685043 4.244347\n3.564622 3.685043 -4.244347\nBa Ag Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.707299 0.207299 0.500000 Ag\n0.292701 0.792701 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.147737 0.531123 0.002688 Se\n0.528435 0.145049 0.997312 Se\n0.471565 0.468877 0.616614 Se\n0.852263 0.854951 0.383386 Se\n",
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{
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"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.889050 0.000000 0.000000\n0.000000 8.731993 0.000000\n0.000000 8.505705 12.590380\nLi Mn P O\n20 8 12 48\ndirect\n0.901128 0.609657 0.308504 Li\n0.274959 0.625238 0.253010 Li\n0.324717 0.868494 0.035604 Li\n0.476533 0.278369 0.648364 Li\n0.225433 0.981138 0.819156 Li\n0.725433 0.018862 0.680844 Li\n0.824717 0.131506 0.464396 Li\n0.774959 0.374762 0.246990 Li\n0.401128 0.390343 0.191496 Li\n0.976533 0.721631 0.851636 Li\n0.023467 0.278369 0.148364 Li\n0.598872 0.609657 0.808504 Li\n0.225041 0.625238 0.753010 Li\n0.175283 0.868494 0.535604 Li\n0.274567 0.981138 0.319156 Li\n0.774567 0.018862 0.180844 Li\n0.523467 0.721631 0.351636 Li\n0.675283 0.131506 0.964396 Li\n0.725041 0.374762 0.746990 Li\n0.098872 0.390343 0.691496 Li\n0.957038 0.661280 0.096315 Mn\n0.457038 0.338720 0.403685 Mn\n0.050354 0.147544 0.605963 Mn\n0.550354 0.852456 0.894037 Mn\n0.449646 0.147544 0.105963 Mn\n0.949646 0.852456 0.394037 Mn\n0.542962 0.661280 0.596315 Mn\n0.042962 0.338720 0.903685 Mn\n0.748359 0.437760 0.506459 P\n0.611020 0.745079 0.152873 P\n0.892878 0.054448 0.842618 P\n0.111020 0.254921 0.347127 P\n0.392878 0.945552 0.657382 P\n0.248359 0.562240 0.993541 P\n0.751641 0.437760 0.006459 P\n0.607122 0.054448 0.342618 P\n0.888980 0.745079 0.652873 P\n0.107122 0.945552 0.157382 P\n0.388980 0.254921 0.847127 P\n0.251641 0.562240 0.493541 P\n0.133102 0.410294 0.555832 O\n0.136299 0.803090 0.126893 O\n0.315146 0.572512 0.394800 O\n0.406712 0.127774 0.805400 O\n0.620209 0.483982 0.425909 O\n0.607725 0.865873 0.029571 O\n0.766027 0.644537 0.191516 O\n0.019545 0.133614 0.757059 O\n0.740046 0.035863 0.800362 O\n0.815369 0.242556 0.545857 O\n0.478896 0.603855 0.197799 O\n0.948028 0.862971 0.934433 O\n0.978896 0.396145 0.302201 O\n0.448028 0.137029 0.565567 O\n0.266027 0.355463 0.308484 O\n0.107725 0.134127 0.470429 O\n0.315369 0.757444 0.954143 O\n0.240046 0.964137 0.699638 O\n0.519545 0.866386 0.742941 O\n0.120209 0.516018 0.074091 O\n0.815146 0.427488 0.105200 O\n0.636299 0.196910 0.373107 O\n0.906712 0.872226 0.694600 O\n0.633102 0.589706 0.944168 O\n0.366898 0.410294 0.055832 O\n0.093288 0.127774 0.305400 O\n0.363701 0.803090 0.626893 O\n0.184854 0.572512 0.894800 O\n0.879791 0.483982 0.925909 O\n0.480455 0.133614 0.257059 O\n0.759954 0.035863 0.300362 O\n0.684631 0.242556 0.045857 O\n0.892275 0.865873 0.529571 O\n0.733973 0.644537 0.691516 O\n0.551972 0.862971 0.434433 O\n0.021104 0.603855 0.697799 O\n0.051972 0.137029 0.065567 O\n0.521104 0.396145 0.802201 O\n0.184631 0.757444 0.454143 O\n0.259954 0.964137 0.199638 O\n0.980455 0.866386 0.242941 O\n0.233973 0.355463 0.808484 O\n0.392275 0.134127 0.970429 O\n0.379791 0.516018 0.574091 O\n0.593288 0.872226 0.194600 O\n0.684854 0.427488 0.605200 O\n0.863701 0.196910 0.873107 O\n0.866898 0.589706 0.444168 O\n",
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{
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"structure_string": "Mg1 Cr3 S6 O24\n1.0\n7.833025 -4.166557 0.000000\n7.833025 4.166557 0.000000\n5.616742 0.000000 6.867946\nMg Cr S O\n1 3 6 24\ndirect\n0.852640 0.852640 0.852640 Mg\n0.644780 0.644780 0.644780 Cr\n0.356082 0.356082 0.356082 Cr\n0.150025 0.150025 0.150025 Cr\n0.961560 0.255250 0.532801 S\n0.460767 0.043166 0.747335 S\n0.747335 0.460767 0.043166 S\n0.255250 0.532801 0.961560 S\n0.532801 0.961560 0.255250 S\n0.043166 0.747335 0.460767 S\n0.702804 0.482477 0.891953 O\n0.891953 0.702804 0.482477 O\n0.986827 0.054460 0.666321 O\n0.978254 0.286654 0.340418 O\n0.647311 0.027347 0.718890 O\n0.952303 0.322735 0.018461 O\n0.482477 0.891953 0.702804 O\n0.764812 0.388794 0.613307 O\n0.322735 0.018461 0.952303 O\n0.618556 0.370330 0.239359 O\n0.370330 0.239359 0.618556 O\n0.718890 0.647311 0.027347 O\n0.286654 0.340418 0.978254 O\n0.613307 0.764812 0.388794 O\n0.388794 0.613307 0.764812 O\n0.666321 0.986827 0.054460 O\n0.239359 0.618556 0.370330 O\n0.504646 0.107633 0.310953 O\n0.054460 0.666321 0.986827 O\n0.340418 0.978254 0.286654 O\n0.027347 0.718890 0.647311 O\n0.018461 0.952303 0.322735 O\n0.107633 0.310953 0.504646 O\n0.310953 0.504646 0.107633 O\n",
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{
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{
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{
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"structure_string": "Li3 Co3 S6 O24\n1.0\n8.292397 0.000000 0.000000\n-4.122129 7.272982 0.000000\n-4.036880 -2.362498 7.512677\nLi Co S O\n3 3 6 24\ndirect\n0.682807 0.846351 0.546518 Li\n0.042850 0.222281 0.627104 Li\n0.807768 0.584002 0.626599 Li\n0.294635 0.653331 0.941335 Co\n0.708741 0.349299 0.066347 Co\n0.296134 0.141570 0.442187 Co\n0.495906 0.531919 0.753685 S\n0.787046 0.251079 0.748899 S\n0.216607 0.966232 0.748393 S\n0.792985 0.045384 0.249870 S\n0.208074 0.744654 0.252643 S\n0.501872 0.458966 0.249700 S\n0.379815 0.489284 0.082170 O\n0.596078 0.895988 0.083552 O\n0.648662 0.654523 0.701568 O\n0.190973 0.700248 0.076048 O\n0.312785 0.339777 0.611578 O\n0.384998 0.619630 0.775339 O\n0.001964 0.380118 0.761084 O\n0.712592 0.051859 0.700676 O\n0.133689 0.763137 0.760706 O\n0.973940 0.020091 0.290678 O\n0.761538 0.039170 0.400742 O\n0.366454 0.718744 0.389891 O\n0.634682 0.296775 0.609144 O\n0.270600 0.979743 0.607340 O\n0.044262 0.999247 0.703827 O\n0.858537 0.240377 0.226089 O\n0.272666 0.949375 0.288372 O\n0.989331 0.617069 0.224169 O\n0.608509 0.368816 0.222389 O\n0.674893 0.637864 0.398392 O\n0.819814 0.313112 0.923313 O\n0.342011 0.321485 0.294221 O\n0.414039 0.099893 0.922282 O\n0.613144 0.503406 0.924350 O\n",
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"formula_full": "Li3 Co3 S6 O24",
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{
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"structure_string": "Mo1 W3 Se2 S6\n1.0\n1.609810 -2.788272 0.000000\n1.609810 2.788272 0.000000\n0.000000 0.000000 36.389646\nMo W Se S\n1 3 2 6\ndirect\n0.000000 0.000000 0.093911 Mo\n0.000000 0.000000 0.469651 W\n0.333333 0.666667 0.281809 W\n0.333333 0.666667 0.657540 W\n0.333333 0.666667 0.046890 Se\n0.333333 0.666667 0.140930 Se\n0.000000 0.000000 0.324743 S\n0.000000 0.000000 0.700501 S\n0.333333 0.666667 0.426716 S\n0.333333 0.666667 0.512608 S\n0.000000 0.000000 0.238867 S\n0.000000 0.000000 0.614581 S\n",
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{
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"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-0.000034 5.733394 -0.010930\n-0.000019 -0.003447 8.098454\n5.762629 -0.000034 -0.000014\nSr Mn Mo O\n4 2 2 12\ndirect\n0.494387 0.249541 0.531114 Sr\n0.005612 0.250459 0.031114 Sr\n0.994388 0.749541 0.968886 Sr\n0.505613 0.750459 0.468887 Sr\n0.999995 0.500000 0.499996 Mn\n0.500003 0.999995 0.999998 Mn\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.768498 0.534760 0.203686 O\n0.231502 0.465241 0.796315 O\n0.268436 0.034778 0.296406 O\n0.731564 0.965223 0.703595 O\n0.568348 0.264023 0.984652 O\n0.931659 0.236127 0.484650 O\n0.068342 0.763874 0.515351 O\n0.431653 0.735978 0.015348 O\n0.299192 0.462919 0.270229 O\n0.799274 0.962903 0.229839 O\n0.200726 0.037098 0.770161 O\n0.700808 0.537082 0.729771 O\n",
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]
}