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{
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{
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"structure_string": "Cd1 H18 C11 O4\n1.0\n4.076932 -0.062235 -0.245048\n-1.131116 4.152269 -0.270901\n-0.220572 -0.026474 15.629449\nCd H C O\n1 18 11 4\ndirect\n0.673604 0.245222 0.146969 Cd\n0.694081 0.901790 0.544742 H\n0.557574 0.042704 0.407184 H\n0.632517 0.862870 0.889798 H\n0.776797 0.832086 0.694337 H\n0.377126 0.780034 0.735292 H\n0.099974 0.699567 0.588233 H\n0.046041 0.334975 0.525236 H\n0.636704 0.540039 0.479941 H\n0.047435 0.937752 0.855712 H\n0.157808 0.491767 0.936269 H\n0.726583 0.375465 0.962123 H\n0.878862 0.380095 0.776225 H\n0.469510 0.307247 0.812691 H\n0.569362 0.264845 0.620796 H\n0.179687 0.213454 0.666598 H\n0.191499 0.364260 0.362569 H\n0.909343 0.593874 0.339660 H\n0.166918 0.975684 0.453123 H\n0.040242 0.816483 0.029635 C\n0.938173 0.581749 0.949865 C\n0.828106 0.744670 0.871999 C\n0.684617 0.500378 0.794044 C\n0.560250 0.648808 0.715845 C\n0.351203 0.853962 0.430071 C\n0.238638 0.531987 0.564062 C\n0.500193 0.707177 0.505575 C\n0.182792 0.611804 0.352237 C\n0.338606 0.691889 0.267685 C\n0.387930 0.395337 0.641456 C\n0.301982 0.057589 0.028706 O\n0.242601 0.473049 0.203546 O\n0.558254 0.960631 0.264265 O\n0.854486 0.772336 0.093284 O\n",
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"structure_string": "Sr5 Fe4 Co1 O10\n1.0\n3.871624 -0.000000 0.000000\n0.000000 3.871624 0.000000\n-0.000000 -0.000000 17.558944\nSr Fe Co O\n5 4 1 10\ndirect\n0.499999 0.499999 0.097488 Sr\n0.499999 0.499999 0.299803 Sr\n0.499999 0.499999 0.500000 Sr\n0.499999 0.499999 0.700197 Sr\n0.499999 0.499999 0.902512 Sr\n0.000000 0.000000 0.202040 Fe\n0.000000 0.000000 0.400228 Fe\n0.000000 0.000000 0.599772 Fe\n0.000000 0.000000 0.797959 Fe\n0.000000 0.000000 0.000000 Co\n-0.000000 0.499999 -0.000000 O\n-0.000000 0.499999 0.200671 O\n-0.000000 0.499999 0.400243 O\n-0.000000 0.499999 0.599757 O\n-0.000000 0.499999 0.799329 O\n0.499999 0.000000 -0.000000 O\n0.499999 0.000000 0.200671 O\n0.499999 0.000000 0.400243 O\n0.499999 0.000000 0.599757 O\n0.499999 0.000000 0.799329 O\n",
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"structure_string": "Zn8 Si4 O16\n1.0\n4.977014 0.000000 0.000000\n-0.000000 5.063446 0.000000\n0.000000 0.000000 10.443896\nZn Si O\n8 4 16\ndirect\n0.499036 0.051564 0.163799 Zn\n0.999035 0.448437 0.836201 Zn\n0.500963 0.551564 0.336201 Zn\n0.000964 0.948437 0.663799 Zn\n0.500963 0.948437 0.836201 Zn\n0.000964 0.551564 0.163799 Zn\n0.499036 0.448437 0.663799 Zn\n0.999035 0.051564 0.336201 Zn\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.111633 0.453459 0.340838 O\n0.611633 0.046542 0.659163 O\n0.111633 0.046542 0.840838 O\n0.611633 0.453459 0.159162 O\n0.888366 0.546542 0.659163 O\n0.388366 0.953459 0.340838 O\n0.197375 0.291555 0.047482 O\n0.197375 0.208446 0.547482 O\n0.802625 0.791555 0.452518 O\n0.302625 0.708446 0.547482 O\n0.802625 0.708446 0.952518 O\n0.302625 0.791555 0.047482 O\n0.388366 0.546542 0.840838 O\n0.697374 0.291555 0.452518 O\n0.697374 0.208446 0.952518 O\n0.888366 0.953459 0.159162 O\n",
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"structure_string": "Li4 Mn2 P4 O16\n1.0\n9.904947 0.026929 0.125222\n0.008564 5.680759 0.164063\n-0.013456 0.017880 4.677858\nLi Mn P O\n4 2 4 16\ndirect\n-0.000000 -0.000000 0.000000 Li\n0.230582 0.750042 0.465294 Li\n0.500000 0.500000 0.500000 Li\n0.769417 0.249958 0.534706 Li\n0.278774 0.255304 0.988553 Mn\n0.721225 0.744697 0.011446 Mn\n0.898462 0.745662 0.587349 P\n0.588814 0.242540 0.067171 P\n0.101537 0.254338 0.412650 P\n0.411185 0.757461 0.932828 P\n0.559327 0.748681 0.802202 O\n0.822711 0.952697 0.750604 O\n0.816557 0.542717 0.746440 O\n0.659710 0.458673 0.214059 O\n0.661110 0.020756 0.202984 O\n0.591751 0.258331 0.748076 O\n0.440672 0.251320 0.197798 O\n0.177289 0.047303 0.249396 O\n0.340290 0.541327 0.785940 O\n0.338889 0.979244 0.797015 O\n0.183443 0.457283 0.253560 O\n0.876605 0.753444 0.259983 O\n0.123394 0.246556 0.740017 O\n0.045797 0.756525 0.658736 O\n0.408249 0.741669 0.251924 O\n0.954203 0.243476 0.341264 O\n",
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"structure_string": "Mn2 Cd2 Se8\n1.0\n6.417245 -0.000000 0.000000\n0.000000 6.410341 0.125468\n-0.000000 0.042160 6.397387\nMn Cd Se\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n-0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.640096 0.140821 0.082984 Se\n0.140097 0.359179 0.917017 Se\n0.404850 0.600713 0.364889 Se\n0.904850 0.899287 0.635112 Se\n0.359903 0.859179 0.917017 Se\n0.859903 0.640821 0.082984 Se\n0.595149 0.399287 0.635112 Se\n0.095149 0.100713 0.364889 Se\n",
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"volume": 263.1241236064238,
"volume_molar": 6.602377123789679,
"formula_full": "Ni3 Sn1 P4 O16",
"formula_reduced": "Ni3Sn(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 2.798038620833334,
"spacegroup": 6
}
]
}