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"structure_string": "Te12 Rh2 Br6\n1.0\n8.736720 0.089053 -2.855844\n-3.962490 7.786969 -2.855844\n0.053981 0.089053 9.191475\nTe Rh Br\n12 2 6\ndirect\n0.922519 0.169786 0.192802 Te\n0.330213 0.577481 0.307198 Te\n0.577481 0.307198 0.330213 Te\n0.830213 0.807198 0.077482 Te\n0.807198 0.077480 0.830213 Te\n0.077481 0.830213 0.807198 Te\n0.307198 0.330213 0.577481 Te\n0.422519 0.692802 0.669787 Te\n0.692802 0.669787 0.422519 Te\n0.169787 0.192801 0.922518 Te\n0.192802 0.922519 0.169787 Te\n0.669787 0.422518 0.692802 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.478384 0.750000 0.021617 Br\n0.978384 0.521616 0.250000 Br\n0.250000 0.978384 0.521616 Br\n0.521616 0.249999 0.978384 Br\n0.750000 0.021616 0.478384 Br\n0.021616 0.478384 0.750000 Br\n",
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"structure_string": "Tm8 Se12\n1.0\n12.497957 0.004759 4.611429\n10.761432 6.349337 2.345751\n0.003068 -0.011210 6.957180\nTm Se\n8 12\ndirect\n0.333772 0.333773 0.166227 Tm\n0.166227 0.166228 0.333773 Tm\n0.916227 0.916228 0.083773 Tm\n0.083773 0.083773 0.916227 Tm\n0.997788 0.997790 0.502211 Tm\n0.502211 0.502211 0.997789 Tm\n0.252211 0.252211 0.747789 Tm\n0.747789 0.747789 0.252211 Tm\n0.411553 0.924806 0.585835 Se\n0.585835 0.077807 0.411554 Se\n0.172193 0.664166 0.325195 Se\n0.325194 0.838447 0.172194 Se\n0.838446 0.325195 0.664166 Se\n0.495856 0.004144 0.004144 Se\n0.754144 0.245856 0.245856 Se\n0.245855 0.754145 0.754144 Se\n0.924805 0.411554 0.077807 Se\n0.004144 0.495856 0.495856 Se\n0.664165 0.172194 0.838446 Se\n0.077806 0.585835 0.924805 Se\n",
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"structure_string": "K1 Ba3 Bi4 O12\n1.0\n6.157646 -0.000000 0.000000\n0.000000 6.208003 0.000000\n-0.000000 -0.000000 8.699477\nK Ba Bi O\n1 3 4 12\ndirect\n0.500000 0.008616 0.500000 K\n-0.000000 0.495978 -0.000000 Ba\n0.500000 0.996179 -0.000000 Ba\n-0.000000 0.493366 0.500000 Ba\n-0.000000 0.998000 0.252200 Bi\n0.500000 0.500767 0.747936 Bi\n-0.000000 0.998000 0.747800 Bi\n0.500000 0.500767 0.252064 Bi\n0.752084 0.746370 0.788451 O\n0.242623 0.258626 0.273963 O\n0.242623 0.258626 0.726037 O\n0.752084 0.746370 0.211549 O\n0.247917 0.746370 0.788451 O\n0.500000 0.560257 0.500000 O\n0.500000 0.440253 -0.000000 O\n-0.000000 0.935321 0.500000 O\n0.247917 0.746370 0.211549 O\n-0.000000 0.052509 -0.000000 O\n0.757377 0.258626 0.273963 O\n0.757377 0.258626 0.726037 O\n",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.886562 -0.002388 1.026375\n4.066407 2.709766 1.026375\n-0.029924 -0.009049 12.494933\nLi Mn Co O\n6 2 2 10\ndirect\n0.701530 0.701530 0.103196 Li\n0.102828 0.102828 0.318996 Li\n0.497483 0.497483 0.494913 Li\n0.902688 0.902688 0.691118 Li\n0.300233 0.300232 0.892438 Li\n0.793699 0.793700 0.407675 Li\n0.000187 0.000187 -0.003604 Mn\n0.402642 0.402642 0.207851 Mn\n0.599911 0.599911 0.798712 Co\n0.198238 0.198238 0.596752 Co\n0.562805 0.562804 0.656176 O\n0.040634 0.040633 0.141803 O\n0.454970 0.454970 0.334574 O\n0.830167 0.830167 0.557426 O\n0.231327 0.231326 0.749409 O\n0.638953 0.638952 0.948306 O\n0.364113 0.364114 0.046873 O\n0.769979 0.769979 0.242336 O\n0.146501 0.146500 0.463152 O\n0.961120 0.961120 0.851886 O\n",
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"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n5.273271 0.001865 7.905640\n2.396093 4.697460 7.905640\n0.003043 0.001865 9.502975\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.747846 0.747844 0.747848 Sr\n0.500000 0.499999 0.500001 Sr\n0.252154 0.252153 0.252155 Sr\n0.124474 0.124474 0.124475 Ti\n0.875525 0.875524 0.875528 Ti\n0.625242 0.625241 0.625243 Mn\n0.374758 0.374757 0.374759 Mn\n0.000000 0.000000 0.000000 Bi\n0.250217 0.752703 0.752705 O\n-0.000000 0.499999 0.500001 O\n-0.000000 -0.000001 0.500001 O\n0.247296 0.247295 0.749784 O\n0.752703 0.752703 0.250219 O\n0.500000 -0.000001 0.500001 O\n0.752704 0.250216 0.752705 O\n-0.000000 0.500000 0.000000 O\n0.749782 0.247295 0.247297 O\n0.247296 0.749782 0.247297 O\n0.500000 0.499999 0.000001 O\n0.500000 -0.000001 0.000000 O\n",
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"formula_full": "Co1 Mo4 O15",
"formula_reduced": "CoMo4O15",
"formula_anonymous": "AB4C15",
"energy_above_hull": 3.92662685,
"spacegroup": 2
}
]
}