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{
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"structure_string": "Li8 Co4 C8 S2 O32\n1.0\n9.145502 0.000000 0.000000\n-0.206285 9.154006 0.000000\n-4.466277 -4.572147 6.676386\nLi Co C S O\n8 4 8 2 32\ndirect\n0.333961 0.664462 0.748414 Li\n0.677627 0.915226 0.248636 Li\n0.918840 0.673024 0.762488 Li\n0.329400 0.083416 0.175297 Li\n0.074020 0.337219 0.254751 Li\n0.914060 0.085127 0.748660 Li\n0.322651 0.077908 0.730463 Li\n0.680091 0.339587 0.254635 Li\n0.500672 0.998043 0.498670 Co\n0.500282 0.498766 0.997928 Co\n0.999473 0.499151 0.998479 Co\n0.498994 0.499480 0.499685 Co\n0.354519 0.283573 0.572354 C\n0.716021 0.643448 0.924208 C\n0.710077 0.276547 0.925385 C\n0.721308 0.286952 0.570656 C\n0.286929 0.718090 0.067957 C\n0.280744 0.710065 0.425971 C\n0.645807 0.714538 0.424010 C\n0.283141 0.349302 0.070903 C\n0.129462 0.880958 0.760907 S\n0.872417 0.129955 0.252119 S\n0.415604 0.869749 0.213580 O\n0.343366 0.413521 0.548843 O\n0.586066 0.655053 0.949070 O\n0.638429 0.698097 0.274161 O\n0.698890 0.642897 0.776692 O\n0.068799 0.957065 0.640589 O\n0.060296 0.942948 0.890914 O\n0.856443 0.637735 0.049877 O\n0.358866 0.141709 0.443634 O\n0.693465 0.401780 0.057932 O\n0.593214 0.301266 0.435770 O\n0.069202 0.684729 0.640227 O\n0.327874 0.948454 0.891115 O\n0.136680 0.700396 0.046846 O\n0.298568 0.862355 0.451255 O\n0.862376 0.420024 0.719614 O\n0.138548 0.576465 0.274942 O\n0.862982 0.293397 0.948407 O\n0.705779 0.134904 0.548694 O\n0.672880 0.068365 0.129790 O\n0.932055 0.329937 0.372838 O\n0.404946 0.692298 0.559898 O\n0.306914 0.592204 0.939932 O\n0.653198 0.862910 0.557738 O\n0.137870 0.348796 0.942838 O\n0.945333 0.076660 0.129077 O\n0.927643 0.059625 0.377491 O\n0.298896 0.341983 0.215293 O\n0.357829 0.298348 0.719247 O\n0.414963 0.347113 0.052589 O\n0.653239 0.584820 0.446845 O\n0.578287 0.133106 0.775232 O\n",
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{
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"structure_string": "Ba10 Sr2 Nd4 Fe8 O30\n1.0\n10.266919 5.945808 0.000000\n-10.266919 5.945808 0.000000\n0.000000 0.008658 7.093779\nBa Sr Nd Fe O\n10 2 4 8 30\ndirect\n0.000051 0.000160 0.498539 Ba\n0.000160 0.000051 0.998539 Ba\n0.333049 0.668920 0.018534 Ba\n0.668920 0.333049 0.518534 Ba\n0.828519 0.651936 0.833828 Ba\n0.346657 0.170934 0.836513 Ba\n0.826114 0.174062 0.834464 Ba\n0.170934 0.346657 0.336513 Ba\n0.651936 0.828519 0.333828 Ba\n0.174062 0.826114 0.334464 Ba\n0.521591 0.043626 0.166357 Sr\n0.043626 0.521591 0.666357 Sr\n0.956886 0.478188 0.165117 Nd\n0.521471 0.477899 0.162173 Nd\n0.478188 0.956886 0.665117 Nd\n0.477899 0.521471 0.662173 Nd\n0.664904 0.330970 0.975785 Fe\n0.330970 0.664904 0.475785 Fe\n0.176639 0.819160 0.836517 Fe\n0.179122 0.358187 0.839927 Fe\n0.643666 0.819807 0.836206 Fe\n0.819160 0.176639 0.336517 Fe\n0.819807 0.643666 0.336206 Fe\n0.358187 0.179122 0.339927 Fe\n0.935634 0.328458 0.466033 O\n0.665582 0.603915 0.472371 O\n0.392722 0.064342 0.482425 O\n0.934920 0.606476 0.465598 O\n0.670330 0.062682 0.482161 O\n0.395898 0.333251 0.473331 O\n0.062682 0.670330 0.982161 O\n0.333251 0.395898 0.973331 O\n0.606476 0.934920 0.965598 O\n0.064342 0.392722 0.982425 O\n0.328458 0.935634 0.966033 O\n0.603915 0.665582 0.972371 O\n0.418257 0.581180 0.333266 O\n0.415799 0.829617 0.338927 O\n0.168313 0.583033 0.324662 O\n0.581180 0.418257 0.833266 O\n0.583033 0.168313 0.824662 O\n0.829617 0.415799 0.838927 O\n0.755347 0.256105 0.160095 O\n0.748335 0.501393 0.159622 O\n0.498954 0.257093 0.160708 O\n0.256105 0.755347 0.660095 O\n0.257093 0.498954 0.660708 O\n0.501393 0.748335 0.659622 O\n0.097079 0.193426 0.734769 O\n0.809059 0.902818 0.733222 O\n0.094438 0.902866 0.733334 O\n0.902818 0.809059 0.233222 O\n0.193426 0.097079 0.234769 O\n0.902866 0.094438 0.233334 O\n",
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{
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"structure_string": "Fe18 O18 F18\n1.0\n3.087707 0.000000 0.000000\n0.000000 14.239799 0.000000\n0.000000 0.009157 14.239818\nFe O F\n18 18 18\ndirect\n0.000000 0.993714 0.015678 Fe\n0.000000 0.327902 0.011629 Fe\n0.000000 0.672769 0.995521 Fe\n0.500000 0.161931 0.153834 Fe\n0.500000 0.493905 0.155058 Fe\n0.500000 0.842739 0.179271 Fe\n0.000000 0.994481 0.341553 Fe\n0.000000 0.336727 0.343175 Fe\n0.000000 0.676704 0.335613 Fe\n0.500000 0.504239 0.484571 Fe\n0.500000 0.143334 0.501013 Fe\n0.500000 0.832489 0.487626 Fe\n0.000000 0.003868 0.673631 Fe\n0.000000 0.329444 0.676500 Fe\n0.000000 0.665698 0.680142 Fe\n0.500000 0.163868 0.820233 Fe\n0.500000 0.495343 0.817595 Fe\n0.500000 0.835243 0.816663 Fe\n0.500000 0.269756 0.068102 O\n0.500000 0.930896 0.065357 O\n0.000000 0.103265 0.102847 O\n0.000000 0.435632 0.101377 O\n0.000000 0.904335 0.235225 O\n0.500000 0.729443 0.266549 O\n0.500000 0.601363 0.394243 O\n0.500000 0.939645 0.402438 O\n0.000000 0.106722 0.430686 O\n0.000000 0.431407 0.433035 O\n0.000000 0.767429 0.439480 O\n0.500000 0.062111 0.605528 O\n0.500000 0.268738 0.729825 O\n0.500000 0.602160 0.731430 O\n0.500000 0.937123 0.729687 O\n0.000000 0.102210 0.772950 O\n0.000000 0.433952 0.765952 O\n0.000000 0.769274 0.767619 O\n0.500000 0.602210 0.067652 F\n0.000000 0.769612 0.105571 F\n0.000000 0.239142 0.239130 F\n0.000000 0.557493 0.228962 F\n0.500000 0.072885 0.268220 F\n0.500000 0.395715 0.269045 F\n0.500000 0.268440 0.398007 F\n0.000000 0.235636 0.560622 F\n0.000000 0.564124 0.564381 F\n0.000000 0.894263 0.567827 F\n0.500000 0.401342 0.597549 F\n0.500000 0.730868 0.602171 F\n0.000000 0.234736 0.900163 F\n0.000000 0.560010 0.897808 F\n0.000000 0.899783 0.896921 F\n0.500000 0.065615 0.938002 F\n0.500000 0.398005 0.936485 F\n0.500000 0.740268 0.929846 F\n",
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{
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"structure_string": "Li4 Mn6 Si12 O32\n1.0\n7.077739 0.000000 0.000000\n1.434182 9.756444 0.000000\n3.478173 1.502021 9.631921\nLi Mn Si O\n4 6 12 32\ndirect\n0.907620 0.885460 0.467459 Li\n0.829986 0.584165 0.818828 Li\n0.170014 0.415835 0.181172 Li\n0.092380 0.114540 0.532541 Li\n0.421683 0.859381 0.472790 Mn\n0.844216 0.883568 0.115111 Mn\n0.349010 0.874865 0.111322 Mn\n0.650990 0.125135 0.888678 Mn\n0.155784 0.116432 0.884889 Mn\n0.578317 0.140619 0.527210 Mn\n0.987902 0.863773 0.763726 Si\n0.548661 0.866129 0.767774 Si\n0.217687 0.680791 0.937779 Si\n0.257062 0.606557 0.355875 Si\n0.649421 0.594845 0.135144 Si\n0.805957 0.603141 0.374542 Si\n0.194043 0.396859 0.625458 Si\n0.350579 0.405155 0.864856 Si\n0.742938 0.393443 0.644125 Si\n0.782313 0.319209 0.062221 Si\n0.451339 0.133871 0.232226 Si\n0.012098 0.136227 0.236274 Si\n0.939564 0.979585 0.867953 O\n0.451067 0.978560 0.875199 O\n0.119589 0.916239 0.605468 O\n0.548891 0.927246 0.611592 O\n0.783415 0.806951 0.755589 O\n0.069891 0.713376 0.840400 O\n0.263454 0.770305 0.355726 O\n0.438614 0.721871 0.832898 O\n0.650064 0.757152 0.074787 O\n0.736494 0.766810 0.376320 O\n0.136476 0.761160 0.069812 O\n0.245980 0.509028 0.984672 O\n0.221514 0.451606 0.757284 O\n0.048289 0.559848 0.348210 O\n0.416548 0.554250 0.212663 O\n0.307820 0.502515 0.486102 O\n0.692180 0.497485 0.513898 O\n0.583452 0.445750 0.787337 O\n0.951711 0.440152 0.651790 O\n0.778486 0.548394 0.242716 O\n0.754020 0.490972 0.015328 O\n0.863524 0.238840 0.930188 O\n0.263506 0.233190 0.623680 O\n0.349936 0.242848 0.925213 O\n0.561386 0.278129 0.167102 O\n0.736546 0.229695 0.644274 O\n0.930109 0.286624 0.159600 O\n0.216585 0.193049 0.244411 O\n0.451109 0.072754 0.388408 O\n0.880411 0.083761 0.394532 O\n0.548933 0.021440 0.124801 O\n0.060436 0.020415 0.132047 O\n",
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"chemical_system": "Co-Li-O",
"density": 4.379408928679571,
"density_atomic": 0.10226853294088224,
"volume": 528.0216548252967,
"volume_molar": 5.888556906826054,
"formula_full": "Li8 Co14 O32",
"formula_reduced": "Li4Co7O16",
"formula_anonymous": "A4B7C16",
"energy": -347.08015692,
"energy_per_atom": -6.427410313333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.16415692,
"band_gap": 0.0399,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9998999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.915000Z",
"spacegroup": 4
}
]
}