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"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
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"structure_string": "Li8 Bi2 Pd1 O10\n1.0\n4.190368 0.000000 0.814926\n1.932621 4.790238 1.243365\n0.012999 0.020221 11.114116\nLi Bi Pd O\n8 2 1 10\ndirect\n0.620433 0.222347 0.536788 Li\n0.249973 0.407603 0.092451 Li\n0.079596 0.454231 0.386576 Li\n0.920404 0.545769 0.613425 Li\n0.750027 0.592397 0.907550 Li\n0.379568 0.777653 0.463213 Li\n0.545614 0.712091 0.196682 Li\n0.454386 0.287909 0.803319 Li\n0.185445 0.910178 0.718931 Bi\n0.814555 0.089822 0.281070 Bi\n0.000000 0.000000 0.000000 Pd\n0.962195 0.244491 0.831120 O\n0.673751 0.908192 0.744306 O\n0.326249 0.091808 0.255695 O\n0.405987 0.547796 0.640229 O\n0.594013 0.452204 0.359772 O\n0.211556 0.665336 0.911554 O\n0.037805 0.755510 0.168881 O\n0.131155 0.187991 0.549700 O\n0.868845 0.812009 0.450301 O\n0.788445 0.334664 0.088447 O\n",
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{
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"structure_string": "Sr2 Li2 Nb4 O13\n1.0\n0.000000 3.999658 -0.000000\n1.999828 -1.999828 17.151040\n3.999658 0.000000 0.000000\nSr Li Nb O\n2 2 4 13\ndirect\n0.617475 0.234948 0.382526 Sr\n0.382526 0.765052 0.617475 Sr\n0.250000 0.500000 0.250000 Li\n0.750000 0.500000 0.750001 Li\n0.943373 0.886747 0.056627 Nb\n0.820469 0.640939 0.179532 Nb\n0.056627 0.113253 0.943374 Nb\n0.179532 0.359061 0.820469 Nb\n0.563294 0.126586 0.936707 O\n0.673700 0.347400 0.826301 O\n0.235006 0.470014 0.764995 O\n0.117634 0.235268 0.882366 O\n0.882366 0.764732 0.117635 O\n0.173700 0.347400 0.326301 O\n0.436706 0.873414 0.063294 O\n0.326300 0.652600 0.173700 O\n0.936707 0.873414 0.563294 O\n0.063293 0.126586 0.436707 O\n0.000000 0.000000 0.000000 O\n0.764994 0.529986 0.235006 O\n0.826300 0.652600 0.673700 O\n",
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{
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"structure_string": "Sr1 H12 Cl2 O6\n1.0\n3.967803 -6.872437 -0.000000\n3.967803 6.872437 0.000000\n0.000000 -0.000000 4.053107\nSr H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.551116 0.900850 0.898177 H\n0.099149 0.650266 0.898177 H\n0.448883 0.349733 0.101824 H\n0.650266 0.099149 0.101824 H\n0.900850 0.551116 0.101824 H\n0.349733 0.448883 0.898177 H\n0.114219 0.357340 0.482199 H\n0.243120 0.885780 0.482199 H\n0.756879 0.642659 0.517802 H\n0.357340 0.114219 0.517802 H\n0.885780 0.243120 0.517802 H\n0.642659 0.756879 0.482199 H\n0.666667 0.333332 0.421264 Cl\n0.333332 0.666667 0.578737 Cl\n-0.000000 0.674062 0.000000 O\n0.224595 -0.000000 0.500000 O\n-0.000000 0.224595 0.500000 O\n0.775405 0.775405 0.500000 O\n0.674062 -0.000000 0.000000 O\n0.325937 0.325937 0.000000 O\n",
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{
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"structure_string": "Cd7 I14\n1.0\n4.286224 0.000000 0.000000\n-2.143112 3.711980 -0.000000\n0.000000 0.000000 48.144284\nCd I\n7 14\ndirect\n0.000000 0.000000 0.178565 Cd\n0.333333 0.666667 0.035695 Cd\n0.333333 0.666667 0.892866 Cd\n0.000000 0.000000 0.749972 Cd\n0.333333 0.666667 0.321428 Cd\n0.333333 0.666667 0.464258 Cd\n0.000000 0.000000 0.607151 Cd\n0.666667 0.333333 0.071729 I\n0.666667 0.333333 0.786009 I\n0.666667 0.333333 0.500298 I\n0.333333 0.666667 0.142569 I\n0.666667 0.333333 0.643173 I\n0.000000 0.000000 0.856861 I\n0.333333 0.666667 0.713971 I\n0.666667 0.333333 0.928890 I\n0.000000 0.000000 -0.000308 I\n0.333333 0.666667 0.571144 I\n0.000000 0.000000 0.428257 I\n0.666667 0.333333 0.214602 I\n0.666667 0.333333 0.357451 I\n0.000000 0.000000 0.285421 I\n",
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"structure_string": "Ca5 Sc2 Co2 O12\n1.0\n6.334864 -0.055341 -0.325572\n-0.333856 6.375307 -0.195580\n-0.050608 0.076874 6.386375\nCa Sc Co O\n5 2 2 12\ndirect\n0.112045 0.743000 0.378809 Ca\n0.387954 0.121190 0.757001 Ca\n0.624388 0.888721 0.246766 Ca\n0.875610 0.253234 0.611280 Ca\n0.249999 0.616519 0.883481 Ca\n0.250000 0.253629 0.246371 Sc\n0.749999 0.740464 0.759536 Sc\n0.496182 0.502599 0.497860 Co\n0.003817 0.002140 0.997401 Co\n0.453846 0.786041 0.588745 O\n0.394945 0.558148 0.219346 O\n0.205675 0.413448 0.539062 O\n0.574694 0.454132 0.780410 O\n0.717319 0.030591 0.901770 O\n0.046152 0.911255 0.713960 O\n0.294324 0.960938 0.086552 O\n0.925304 0.719591 0.045868 O\n0.105054 0.280654 0.941853 O\n0.968555 0.072774 0.288934 O\n0.531444 0.211067 0.427227 O\n0.782679 0.598231 0.469409 O\n",
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"structure_string": "Pr2 Co12 P7\n1.0\n0.000000 9.126915 0.000151\n3.651717 0.000000 0.000000\n0.000000 -4.563311 -7.904305\nPr Co P\n2 12 7\ndirect\n0.666671 0.000000 0.333338 Pr\n0.333328 0.500000 0.666667 Pr\n0.769989 0.500000 0.897535 Co\n0.127544 0.500000 0.230000 Co\n0.102469 0.500000 0.872458 Co\n0.880623 0.000000 0.150268 Co\n0.269640 0.000000 0.119374 Co\n0.849731 0.000000 0.730361 Co\n0.949149 0.500000 0.380507 Co\n0.431368 0.500000 0.050863 Co\n0.568000 0.000000 0.941675 Co\n0.373678 0.000000 0.431994 Co\n0.058317 0.000000 0.626321 Co\n0.619492 0.500000 0.568637 Co\n0.106409 0.000000 0.400913 P\n0.395862 0.500000 0.292250 P\n0.707748 0.500000 0.103609 P\n0.896396 0.500000 0.604145 P\n-0.000005 0.000000 -0.000001 P\n0.294513 0.000000 0.893598 P\n0.599076 0.000000 0.705483 P\n",
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"P"
],
"chemical_system": "Co-P-Pr",
"density": 7.600716109814113,
"density_atomic": 0.07971473998408692,
"volume": 263.4393589465654,
"volume_molar": 7.554613815716105,
"formula_full": "Pr2 Co12 P7",
"formula_reduced": "Pr2Co12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 3.808128523809524,
"spacegroup": 174
}
]
}