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{
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{
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{
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{
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"structure_string": "Li1 Fe2 C3 O9\n1.0\n4.983600 0.000000 0.000000\n0.000000 5.873776 0.000000\n0.000000 1.921725 5.771175\nLi Fe C O\n1 2 3 9\ndirect\n0.500000 0.225604 0.189634 Li\n0.000000 0.077420 0.910587 Fe\n0.500000 0.408517 0.603047 Fe\n0.000000 0.539863 0.864118 C\n0.000000 0.149852 0.449170 C\n0.500000 0.757189 0.242545 C\n0.000000 0.737029 0.900626 O\n0.000000 0.110950 0.255903 O\n0.222444 0.420816 0.852597 O\n0.223340 0.163541 0.558216 O\n0.500000 0.764843 0.456528 O\n0.500000 0.945792 0.068264 O\n0.500000 0.536811 0.236375 O\n0.777556 0.420816 0.852597 O\n0.776660 0.163541 0.558216 O\n",
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{
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{
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"id": "mp-1202279",
"created_at": "2022-09-04T14:45:16.691685Z",
"structure_string": "K18 Ho18 F72\n1.0\n7.086062 -12.273419 0.000000\n7.086062 12.273419 0.000000\n0.000000 0.000000 10.236030\nK Ho F\n18 18 72\ndirect\n0.781463 0.062734 0.012335 K\n0.937266 0.718729 0.345668 K\n0.281271 0.218537 0.679002 K\n0.267211 0.047315 0.985230 K\n0.952685 0.219896 0.318563 K\n0.780104 0.732789 0.651896 K\n0.103746 0.708360 0.018396 K\n0.291640 0.395386 0.351729 K\n0.604614 0.896254 0.685062 K\n0.611070 0.733853 0.987536 K\n0.266147 0.877218 0.320869 K\n0.122782 0.388930 0.654203 K\n0.948866 0.386018 0.988548 K\n0.613982 0.562848 0.321881 K\n0.437152 0.051134 0.655215 K\n0.455923 0.390939 0.018539 K\n0.609061 0.064984 0.351873 K\n0.935016 0.544077 0.685206 K\n0.131045 0.240464 0.003655 Ho\n0.759536 0.890581 0.336988 Ho\n0.109419 0.868955 0.670321 Ho\n0.283159 0.551124 0.013835 Ho\n0.448876 0.732035 0.347169 Ho\n0.267965 0.716841 0.680502 Ho\n0.779674 0.573118 0.993487 Ho\n0.426882 0.206556 0.326820 Ho\n0.793444 0.220326 0.660153 Ho\n0.942843 0.883857 0.008155 Ho\n0.116143 0.058986 0.341488 Ho\n0.941014 0.057157 0.674822 Ho\n0.453011 0.907755 0.010037 Ho\n0.092245 0.545256 0.343370 Ho\n0.454744 0.546989 0.676704 Ho\n0.604505 0.218122 0.988155 Ho\n0.781878 0.386384 0.321489 Ho\n0.613616 0.395495 0.654822 Ho\n0.131471 0.195578 0.219709 F\n0.804422 0.935893 0.553042 F\n0.064107 0.868529 0.886376 F\n0.068017 0.189665 0.795118 F\n0.810335 0.878352 0.128451 F\n0.121648 0.931983 0.461784 F\n0.212179 0.616776 0.866683 F\n0.383224 0.595402 0.200017 F\n0.404598 0.787821 0.533350 F\n0.335623 0.606176 0.680757 F\n0.393824 0.729447 0.014091 F\n0.270553 0.664377 0.347424 F\n0.736303 0.532422 0.777317 F\n0.467578 0.203881 0.110650 F\n0.796119 0.263697 0.443984 F\n0.788646 0.518979 0.201587 F\n0.481021 0.269667 0.534920 F\n0.730333 0.211354 0.868254 F\n0.998285 0.937887 0.672484 F\n0.062113 0.060398 0.005817 F\n0.939602 0.001715 0.339151 F\n0.879587 0.955832 0.859340 F\n0.044168 0.923755 0.192674 F\n0.076245 0.120413 0.526007 F\n0.389841 0.851629 0.801846 F\n0.148371 0.538212 0.135180 F\n0.461788 0.610159 0.468513 F\n0.456987 0.866611 0.225934 F\n0.133389 0.590376 0.559267 F\n0.409624 0.543013 0.892600 F\n0.548232 0.257144 0.799459 F\n0.742856 0.291088 0.132792 F\n0.708912 0.451768 0.466125 F\n0.734673 0.340136 0.656615 F\n0.659864 0.394537 0.989949 F\n0.605463 0.265327 0.323282 F\n0.767157 0.038043 0.268064 F\n0.961957 0.729115 0.601397 F\n0.270885 0.232843 0.934731 F\n0.808105 0.084763 0.757732 F\n0.915237 0.723342 0.091066 F\n0.276658 0.191895 0.424399 F\n0.247025 0.023785 0.726178 F\n0.976215 0.223239 0.059512 F\n0.776761 0.752975 0.392845 F\n0.809345 0.734085 0.903751 F\n0.265915 0.075259 0.237085 F\n0.924741 0.190655 0.570418 F\n0.130639 0.736955 0.765515 F\n0.263045 0.393684 0.098848 F\n0.606316 0.869361 0.432181 F\n0.092081 0.688389 0.271992 F\n0.311611 0.403692 0.605325 F\n0.596308 0.907919 0.938658 F\n0.154478 0.398163 0.910227 F\n0.601837 0.756315 0.243561 F\n0.243685 0.845522 0.576894 F\n0.588348 0.705055 0.730296 F\n0.294945 0.883294 0.063629 F\n0.116706 0.411652 0.396963 F\n0.937490 0.361889 0.733443 F\n0.638111 0.575601 0.066777 F\n0.424399 0.062510 0.400110 F\n0.468287 0.057080 0.908424 F\n0.942920 0.411207 0.241758 F\n0.588793 0.531713 0.575091 F\n0.484571 0.415426 0.763779 F\n0.584574 0.069145 0.097112 F\n0.930855 0.515429 0.430446 F\n0.453104 0.365692 0.275339 F\n0.634308 0.087413 0.608672 F\n0.912587 0.546896 0.942005 F\n",
"nsites": 108,
"nelements": 3,
"elements": [
"K",
"Ho",
"F"
],
"chemical_system": "F-Ho-K",
"density": 4.700911361335765,
"density_atomic": 0.06065850481575843,
"volume": 1780.4593161014209,
"volume_molar": 9.927941313903787,
"formula_full": "K18 Ho18 F72",
"formula_reduced": "KHoF4",
"formula_anonymous": "ABC4",
"energy": -675.61928162,
"energy_per_atom": -6.255734089074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.35528162,
"band_gap": 6.9055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.066000Z",
"spacegroup": 144
}
]
}