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"structure_string": "Ca1 H12 Cl2 O6\n1.0\n3.921329 -6.791942 -0.000000\n3.921329 6.791942 0.000000\n-0.000000 -0.000000 3.877679\nCa H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.439168 0.338508 0.104815 H\n0.661492 0.100660 0.104815 H\n0.100660 0.661492 0.895185 H\n0.338508 0.439168 0.895185 H\n0.560832 0.899341 0.895185 H\n0.899341 0.560832 0.104815 H\n0.348427 0.115087 0.527103 H\n0.766661 0.651574 0.527103 H\n0.115087 0.348427 0.472897 H\n0.651574 0.766661 0.472897 H\n0.233339 0.884913 0.472897 H\n0.884913 0.233339 0.527103 H\n0.666667 0.333333 0.427783 Cl\n0.333333 0.666667 0.572217 Cl\n0.685842 0.000000 0.000000 O\n0.785366 0.785366 0.500000 O\n0.214634 0.000000 0.500000 O\n0.000000 0.214634 0.500000 O\n0.314158 0.314158 0.000000 O\n0.000000 0.685842 0.000000 O\n",
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"structure_string": "Sn1 H10 C6 O4\n1.0\n4.766386 -0.063273 -0.064045\n-0.854146 6.050266 -0.502140\n0.060752 -0.270936 6.862455\nSn H C O\n1 10 6 4\ndirect\n0.859829 0.845708 0.343503 Sn\n0.909358 0.628495 0.658080 H\n0.093860 0.511454 0.452176 H\n0.250758 0.146794 0.211088 H\n0.909678 0.228327 0.175867 H\n0.715810 0.443011 0.461104 H\n0.760829 0.251087 0.753496 H\n0.529562 0.109611 0.910689 H\n0.197720 0.396621 0.911375 H\n0.412891 0.534007 0.744345 H\n0.019941 0.007138 0.011439 H\n0.030046 0.089369 0.162554 C\n0.898379 0.572808 0.500326 C\n0.369624 0.078471 0.621855 C\n0.593742 0.571370 0.029459 C\n0.537925 0.217240 0.792346 C\n0.416995 0.429913 0.864298 C\n0.854796 0.560296 0.050979 O\n0.103698 0.078999 0.611796 O\n0.489627 0.956774 0.491277 O\n0.476565 0.708162 0.150139 O\n",
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"structure_string": "Sr4 Zn3 F14\n1.0\n6.834331 -0.000000 0.000934\n3.417166 5.918062 0.000467\n-0.001520 -0.000000 7.147279\nSr Zn F\n4 3 14\ndirect\n0.005581 0.000000 0.469486 Sr\n0.338895 0.333333 0.231749 Sr\n0.672229 0.666666 0.231749 Sr\n0.005561 0.000000 0.994016 Sr\n0.464210 0.541350 0.731754 Zn\n0.005560 0.458650 0.731754 Zn\n0.546930 0.000000 0.731748 Zn\n0.765262 0.240249 0.731749 F\n0.005514 0.390268 0.001398 F\n0.395782 0.609732 0.001398 F\n0.245849 0.000000 0.731760 F\n0.738801 0.266744 0.231763 F\n0.005545 0.733256 0.231764 F\n0.005511 0.759751 0.731750 F\n0.615292 0.000000 0.462103 F\n0.672224 0.666645 0.731758 F\n0.338869 0.333355 0.731758 F\n0.005569 0.390222 0.462110 F\n0.395792 0.609778 0.462110 F\n0.272316 0.000000 0.231722 F\n0.615313 0.000000 0.001396 F\n",
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"structure_string": "Cd7 I14\n1.0\n4.286250 0.000000 -0.000000\n-2.143124 3.712001 -0.000000\n-0.000000 -0.000000 48.104887\nCd I\n7 14\ndirect\n0.666667 0.333333 0.035749 Cd\n0.333334 0.666667 0.607115 Cd\n0.333334 0.666667 0.892834 Cd\n0.333334 0.666667 0.749979 Cd\n0.333334 0.666667 0.178639 Cd\n0.333334 0.666667 0.464293 Cd\n0.333334 0.666667 0.321424 Cd\n0.000000 0.000000 0.713939 I\n0.000000 0.000000 0.571072 I\n0.666667 0.333333 0.786012 I\n0.666667 0.333333 0.500331 I\n0.000000 0.000000 0.999692 I\n0.666667 0.333333 0.643155 I\n0.333334 0.666667 0.071771 I\n0.666667 0.333333 0.928867 I\n0.000000 0.000000 0.856791 I\n0.666667 0.333333 0.357461 I\n0.666667 0.333333 0.214662 I\n0.000000 0.000000 0.142583 I\n0.000000 0.000000 0.428247 I\n0.000000 0.000000 0.285382 I\n",
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"structure_string": "Li3 Fe3 Si3 O12\n1.0\n2.749404 -4.762108 0.000000\n2.749404 4.762108 -0.000000\n0.000000 -0.000000 11.437591\nLi Fe Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.500000 -0.000001 0.500000 Fe\n0.499999 0.499999 0.166667 Fe\n-0.000001 0.500000 0.833333 Fe\n0.500000 -0.000001 0.000000 Si\n0.499999 0.499999 0.666667 Si\n-0.000001 0.500000 0.333333 Si\n0.393522 0.221544 0.582954 O\n0.393523 0.171978 0.083713 O\n0.778455 0.606476 0.750379 O\n0.828020 0.606476 0.249621 O\n0.171978 0.393523 0.249621 O\n0.221543 0.828021 0.916287 O\n0.606476 0.828020 0.083713 O\n0.606476 0.778455 0.582954 O\n0.778455 0.171978 0.916287 O\n0.171978 0.778455 0.417046 O\n0.221544 0.393522 0.750379 O\n0.828021 0.221543 0.417046 O\n",
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"structure_string": "Sm2 Mn12 P7\n1.0\n0.000000 9.332538 0.000552\n3.645639 0.000000 0.000000\n0.000000 -4.665617 -8.082270\nSm Mn P\n2 12 7\ndirect\n0.666664 0.500000 0.333332 Sm\n0.333332 0.000000 0.666667 Sm\n0.895228 0.500000 0.121921 Mn\n0.226690 0.500000 0.104770 Mn\n0.878082 0.500000 0.773309 Mn\n0.392951 0.500000 0.437165 Mn\n0.044212 0.500000 0.607048 Mn\n0.562837 0.500000 0.955788 Mn\n0.155159 0.000000 0.274699 Mn\n0.119539 0.000000 0.844838 Mn\n0.952133 0.000000 0.375542 Mn\n0.423408 0.000000 0.047868 Mn\n0.624459 0.000000 0.576594 Mn\n0.725305 0.000000 0.880463 Mn\n0.408273 0.000000 0.291825 P\n0.279756 0.500000 0.875619 P\n0.124381 0.500000 0.404137 P\n0.595863 0.500000 0.720245 P\n0.000001 0.000000 -0.000000 P\n0.883550 0.000000 0.591725 P\n0.708180 0.000000 0.116454 P\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": "Mg1 H12 Cl2 O6\n1.0\n4.879763 3.472891 -0.330139\n-4.879763 3.472891 0.330139\n-0.005156 0.000000 6.126307\nMg H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.081860 0.319557 0.318962 H\n0.680443 0.918139 0.318962 H\n0.319556 0.081861 0.681038 H\n0.330805 0.279994 0.286020 H\n0.720006 0.669195 0.286020 H\n0.918139 0.680443 0.681038 H\n0.279994 0.330806 0.713981 H\n0.279038 0.720961 0.013046 H\n0.720961 0.279039 0.986954 H\n0.242816 0.757183 0.263912 H\n0.757183 0.242817 0.736089 H\n0.669194 0.720006 0.713981 H\n0.687862 0.312138 0.390886 Cl\n0.312138 0.687862 0.609114 Cl\n0.742721 0.829951 0.221696 O\n0.796161 0.203838 0.889242 O\n0.203838 0.796162 0.110759 O\n0.257278 0.170050 0.778305 O\n0.829950 0.742722 0.778305 O\n0.170049 0.257279 0.221696 O\n",
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"structure_string": "Sr4 Zn3 F14\n1.0\n6.834331 -0.000000 0.000933\n3.417166 5.918015 0.000467\n-0.001520 -0.000000 7.147279\nSr Zn F\n4 3 14\ndirect\n0.005581 0.000000 0.469486 Sr\n0.338895 0.333333 0.231749 Sr\n0.672229 0.666666 0.231749 Sr\n0.005561 0.000000 0.994016 Sr\n0.464210 0.541350 0.731754 Zn\n0.005560 0.458649 0.731754 Zn\n0.546930 0.000000 0.731748 Zn\n0.765262 0.240249 0.731749 F\n0.005514 0.390268 0.001398 F\n0.395782 0.609732 0.001398 F\n0.245849 0.000000 0.731760 F\n0.738801 0.266744 0.231763 F\n0.005545 0.733255 0.231764 F\n0.005511 0.759750 0.731750 F\n0.615292 0.000000 0.462103 F\n0.672225 0.666644 0.731758 F\n0.338869 0.333355 0.731758 F\n0.005569 0.390222 0.462110 F\n0.395792 0.609777 0.462110 F\n0.272316 0.000000 0.231722 F\n0.615313 0.000000 0.001396 F\n",
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"density": 4.668295439442117,
"density_atomic": 0.07264512515880346,
"volume": 289.07652033214407,
"volume_molar": 8.289807123100827,
"formula_full": "Sr4 Zn3 F14",
"formula_reduced": "Sr4Zn3F14",
"formula_anonymous": "A3B4C14",
"energy_above_hull": 0.1936298511904761,
"spacegroup": 189
}
]
}