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{
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{
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{
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"structure_string": "Li4 Mn3 Co1 O8\n1.0\n4.967984 0.019784 2.929327\n1.682844 4.674323 2.929327\n0.028031 0.019784 5.767239\nLi Mn Co O\n4 3 1 8\ndirect\n0.499999 0.499999 0.500002 Li\n-0.000000 0.500000 0.000001 Li\n0.500000 -0.000000 0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000001 0.500001 Mn\n-0.000000 0.499999 0.500001 Mn\n0.499999 0.499999 0.000001 Mn\n0.000000 0.000000 0.000000 Co\n0.256804 0.256804 0.256805 O\n0.755912 0.262693 0.755915 O\n0.262694 0.755911 0.755914 O\n0.755912 0.755911 0.262696 O\n0.743195 0.743194 0.743198 O\n0.244087 0.737305 0.244088 O\n0.737305 0.244086 0.244089 O\n0.244087 0.244086 0.737307 O\n",
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"structure_string": "H20 Pb1 C12 O4\n1.0\n3.728836 -0.107218 -0.418973\n-0.525296 5.550421 -0.194993\n0.122626 0.516385 14.882531\nH Pb C O\n20 1 12 4\ndirect\n0.634251 0.552160 0.381348 H\n0.972058 0.401201 0.496888 H\n0.404825 0.176948 0.927409 H\n0.032774 0.443463 0.059787 H\n0.460026 0.434618 0.762998 H\n0.922661 0.429693 0.797081 H\n0.611671 0.695755 0.621532 H\n0.066549 0.664437 0.655406 H\n0.781927 0.948450 0.486335 H\n0.230575 0.898841 0.517993 H\n0.959419 0.171944 0.350287 H\n0.390478 0.097562 0.381727 H\n0.374169 0.636064 0.906514 H\n0.844465 0.685319 0.936732 H\n0.556286 0.893218 0.769658 H\n0.016289 0.882672 0.803047 H\n0.758371 0.151235 0.635923 H\n0.213010 0.114559 0.667163 H\n0.207677 0.613339 0.334542 H\n0.420362 0.345253 0.526687 H\n0.770376 0.960303 0.106878 Pb\n0.824232 0.304511 0.028877 C\n0.609379 0.323988 0.953359 C\n0.627713 0.557682 0.901848 C\n0.695615 0.535398 0.802489 C\n0.780182 0.785932 0.762225 C\n0.853831 0.781093 0.663231 C\n0.217711 0.241611 0.388452 C\n0.031894 0.025431 0.527021 C\n0.164635 0.270427 0.488091 C\n0.384007 0.468334 0.342858 C\n0.471748 0.399088 0.251084 C\n0.966272 0.032154 0.626544 C\n0.229354 0.788060 0.068055 O\n0.797452 0.790426 0.243803 O\n0.362938 0.201468 0.213628 O\n0.703621 0.541828 0.206435 O\n",
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"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
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"structure_string": "H4 Br1 N1\n1.0\n1.563386 0.902621 5.899808\n-1.563386 0.902621 5.899808\n0.000000 -1.805243 5.899808\nH Br N\n4 1 1\ndirect\n0.941753 0.941753 0.941753 H\n0.058247 0.058247 0.058247 H\n0.666057 0.666057 0.666057 H\n0.333943 0.333943 0.333943 H\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
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],
"chemical_system": "C-F-H",
"density": 2.1280792396297317,
"density_atomic": 0.12008222608681876,
"volume": 199.8630503622421,
"volume_molar": 5.01501425835163,
"formula_full": "H8 C8 F8",
"formula_reduced": "HCF",
"formula_anonymous": "ABC",
"energy_above_hull": 2.229106760833333,
"spacegroup": 14
}
]
}