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{
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{
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"structure_string": "H9 C12 N1 O1\n1.0\n3.615410 -0.094677 -0.748843\n-2.079118 5.929925 -0.516636\n-0.174452 0.024886 9.428193\nH C N O\n9 12 1 1\ndirect\n0.639940 0.063541 0.098289 H\n0.524555 0.406627 0.510596 H\n0.130457 0.689784 0.979954 H\n0.146438 0.607999 0.442408 H\n0.898060 0.957812 0.887891 H\n0.676587 0.416541 0.203635 H\n0.457430 0.759340 0.646825 H\n0.100396 0.253323 0.335683 H\n0.959193 0.601944 0.749209 H\n0.847381 0.417244 0.728863 C\n0.014801 0.069833 0.309480 C\n0.596585 0.302942 0.591766 C\n0.752553 0.963417 0.174087 C\n0.954692 0.292109 0.835893 C\n0.165575 0.947651 0.411661 C\n0.037844 0.711234 0.368693 C\n0.626212 0.726360 0.135107 C\n0.813239 0.054659 0.804040 C\n0.562355 0.944376 0.666877 C\n0.772898 0.600195 0.232893 C\n0.442442 0.064687 0.556618 C\n0.365270 0.632874 0.992769 N\n0.189431 0.387018 0.977677 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.087389 0.105366 0.267174\n1.717864 4.080267 0.230123\n0.312191 -0.297183 11.300476\nZn H C O\n1 10 7 4\ndirect\n0.954397 0.035467 0.197310 Zn\n0.248531 0.801334 0.583089 H\n0.188051 0.782163 0.812992 H\n0.882310 0.598125 0.811206 H\n0.349884 0.123143 0.689771 H\n0.657198 0.304009 0.693826 H\n0.625455 0.265345 0.911711 H\n0.316418 0.088179 0.914183 H\n0.741343 0.277437 0.479377 H\n0.404585 0.146977 0.456513 H\n0.943863 0.618682 0.575316 H\n0.379757 0.563019 0.354094 C\n0.452363 0.370548 0.469223 C\n0.230849 0.560579 0.579991 C\n0.367551 0.364337 0.692865 C\n0.171364 0.541524 0.808853 C\n0.334127 0.328607 0.915614 C\n0.187331 0.471550 0.038670 C\n0.019145 0.786148 0.049540 O\n0.606826 0.477828 0.264053 O\n0.081196 0.819488 0.351970 O\n0.256180 0.268489 0.125207 O\n",
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"created_at": "2022-09-04T14:36:42.506462Z",
"updated_at": "2022-09-04T14:36:42.506490Z",
"structure_string": "Li2 Fe2 F6\n1.0\n2.923599 0.239074 0.432547\n0.399708 6.482395 -0.067200\n0.942654 2.051126 5.900117\nLi Fe F\n2 2 6\ndirect\n0.316129 0.998824 0.933562 Li\n0.419295 0.498225 0.531731 Li\n0.024093 0.499847 0.011255 Fe\n0.040626 0.003699 0.484273 Fe\n0.339426 0.522505 0.241155 F\n0.599979 0.803425 0.432608 F\n0.909847 0.840203 0.872718 F\n0.122377 0.165443 0.137502 F\n0.740458 0.468666 0.770279 F\n0.447354 0.175311 0.604390 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.637750134014766,
"density_atomic": 0.09144607671551011,
"volume": 109.3540626254544,
"volume_molar": 6.585455578083415,
"formula_full": "Li2 Fe2 F6",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.3022432695000001,
"spacegroup": 1
}
]
}