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{
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{
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{
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"structure_string": "Li4 Mn13 O24\n1.0\n6.030200 0.000000 0.000000\n-0.068949 8.343773 0.000000\n-2.740288 -4.137463 9.015492\nLi Mn O\n4 13 24\ndirect\n0.075452 0.207398 0.663301 Li\n0.416299 0.543653 0.335729 Li\n0.590408 0.456879 0.667714 Li\n0.918017 0.787333 0.330479 Li\n0.167555 0.661269 0.834196 Mn\n0.001749 0.499296 0.000355 Mn\n0.827075 0.831101 0.659834 Mn\n0.487203 0.990619 0.489083 Mn\n0.665256 0.165773 0.823731 Mn\n0.501160 0.498461 0.998276 Mn\n0.330585 0.832227 0.658529 Mn\n0.844677 0.343697 0.176450 Mn\n0.007654 0.501245 0.507396 Mn\n0.674313 0.171184 0.339427 Mn\n0.329864 0.825866 0.164436 Mn\n0.169619 0.173795 0.340588 Mn\n0.254683 0.120588 0.999689 Mn\n0.459597 0.727575 0.996851 O\n0.159148 0.435593 0.848002 O\n0.036836 0.732814 0.000860 O\n0.788062 0.064091 0.647457 O\n0.640138 0.919287 0.797169 O\n0.481983 0.769787 0.504303 O\n0.697232 0.411975 0.850567 O\n0.335550 0.057347 0.644216 O\n0.305680 0.596886 0.669053 O\n0.161875 0.418242 0.357009 O\n0.179169 0.891032 0.818019 O\n0.998143 0.272878 0.501229 O\n0.856667 0.124251 0.202627 O\n0.015823 0.745607 0.521947 O\n0.871831 0.599120 0.673668 O\n0.712094 0.424320 0.351361 O\n0.624111 0.914941 0.325664 O\n0.307284 0.583052 0.147656 O\n0.487668 0.220498 0.477139 O\n0.340908 0.065125 0.175734 O\n0.195792 0.924084 0.329314 O\n0.990382 0.268219 0.006399 O\n0.840838 0.561511 0.150312 O\n0.520673 0.262418 0.991311 O\n",
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"structure_string": "Na4 Cr13 Se23\n1.0\n1.842217 12.957532 0.000000\n-1.842217 12.957532 0.000000\n0.000000 1.507397 18.820669\nNa Cr Se\n4 13 23\ndirect\n0.499121 0.499121 0.722569 Na\n0.499176 0.499176 0.394679 Na\n0.998804 0.998804 0.222500 Na\n0.496563 0.496563 0.051061 Na\n0.745263 0.745263 0.913514 Cr\n0.866112 0.866112 0.900537 Cr\n0.137826 0.137826 0.767139 Cr\n0.360751 0.360751 0.742611 Cr\n0.632678 0.632678 0.600319 Cr\n0.749702 0.749702 0.583958 Cr\n0.867002 0.867002 0.565240 Cr\n0.138643 0.138643 0.426125 Cr\n0.360532 0.360532 0.405089 Cr\n0.638988 0.638988 0.260903 Cr\n0.859450 0.859450 0.238177 Cr\n0.143856 0.143856 0.098518 Cr\n0.360570 0.360570 0.074167 Cr\n0.305436 0.305436 0.965399 Se\n0.584541 0.584541 0.819657 Se\n0.806070 0.806070 0.800663 Se\n0.083107 0.083107 0.659705 Se\n0.193582 0.193582 0.871006 Se\n0.305954 0.305954 0.632080 Se\n0.417743 0.417743 0.842884 Se\n0.584865 0.584865 0.490862 Se\n0.692041 0.692041 0.700212 Se\n0.806525 0.806525 0.465801 Se\n0.913384 0.913384 0.677784 Se\n0.082351 0.082351 0.323297 Se\n0.193610 0.193610 0.534022 Se\n0.307831 0.307831 0.299304 Se\n0.418017 0.418017 0.509671 Se\n0.581629 0.581629 0.147122 Se\n0.691479 0.691479 0.364839 Se\n0.807686 0.807686 0.132802 Se\n0.915852 0.915852 0.344532 Se\n0.192394 0.192394 0.202560 Se\n0.416853 0.416853 0.176239 Se\n0.689194 0.689194 0.034468 Se\n0.916276 0.916276 0.008935 Se\n",
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{
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"structure_string": "Li28 Fe8 O26\n1.0\n27.390993 0.000000 0.000000\n0.000000 5.318665 0.000000\n0.000000 2.490588 4.752236\nLi Fe O\n28 8 26\ndirect\n0.323422 0.165413 0.849893 Li\n0.557705 0.209303 0.791813 Li\n0.176578 0.665413 0.849893 Li\n0.942295 0.709303 0.791813 Li\n0.387712 0.693798 0.778090 Li\n0.725270 0.768793 0.654251 Li\n0.501295 0.732409 0.733419 Li\n0.280493 0.732100 0.700360 Li\n0.613958 0.778961 0.695371 Li\n0.112288 0.193798 0.778090 Li\n0.113958 0.721039 0.304629 Li\n0.774730 0.268793 0.654251 Li\n0.998705 0.232409 0.733419 Li\n0.219507 0.232100 0.700360 Li\n0.780493 0.767900 0.299640 Li\n0.001295 0.767591 0.266581 Li\n0.225270 0.731207 0.345749 Li\n0.886042 0.278961 0.695371 Li\n0.887712 0.806202 0.221910 Li\n0.386042 0.221039 0.304629 Li\n0.719507 0.267900 0.299640 Li\n0.498705 0.267591 0.266581 Li\n0.274730 0.231207 0.345749 Li\n0.612288 0.306202 0.221910 Li\n0.057705 0.290697 0.208187 Li\n0.823422 0.334587 0.150107 Li\n0.442295 0.790697 0.208187 Li\n0.676578 0.834587 0.150107 Li\n0.668611 0.315763 0.693531 Fe\n0.055402 0.770637 0.728185 Fe\n0.831389 0.815763 0.693531 Fe\n0.555402 0.729363 0.271815 Fe\n0.444598 0.270637 0.728185 Fe\n0.168611 0.184237 0.306469 Fe\n0.944598 0.229363 0.271815 Fe\n0.331389 0.684237 0.306469 Fe\n0.441091 0.226690 0.090770 O\n0.672309 0.251706 0.063368 O\n0.058909 0.726690 0.090770 O\n0.279454 0.453826 0.550946 O\n0.056473 0.403550 0.775779 O\n0.825739 0.447816 0.734558 O\n0.827691 0.751706 0.063368 O\n0.391214 0.500653 0.494192 O\n0.220546 0.953826 0.550946 O\n0.443527 0.903550 0.775779 O\n0.674261 0.947816 0.734558 O\n0.891214 0.999347 0.505808 O\n0.000000 0.000000 0.500000 O\n0.108786 0.000653 0.494192 O\n0.325739 0.052184 0.265442 O\n0.556473 0.096450 0.224221 O\n0.779454 0.046174 0.449054 O\n0.608786 0.499347 0.505808 O\n0.500000 0.500000 0.500000 O\n0.172309 0.248294 0.936632 O\n0.174261 0.552184 0.265442 O\n0.943527 0.596450 0.224221 O\n0.720546 0.546174 0.449054 O\n0.941091 0.273310 0.909230 O\n0.327691 0.748294 0.936632 O\n0.558909 0.773310 0.909230 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 2.5354417316284814,
"density_atomic": 0.08955364678803182,
"volume": 692.3224483169327,
"volume_molar": 6.724618121084507,
"formula_full": "Li28 Fe8 O26",
"formula_reduced": "Li14Fe4O13",
"formula_anonymous": "A4B13C14",
"energy": -370.30734259,
"energy_per_atom": -5.972699074032258,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -334.39734259,
"band_gap": 2.3295,
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"is_magnetic": true,
"total_magnetization": 40.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.385000Z",
"spacegroup": 14
},
{
"id": "mp-31008",
"created_at": "2022-09-04T14:40:30.727617Z",
"structure_string": "Na28 Al8 O26\n1.0\n27.368528 0.000000 0.000000\n0.000000 6.010548 0.000000\n0.000000 2.973231 5.231621\nNa Al O\n28 8 26\ndirect\n0.446106 0.350042 0.502178 Na\n0.388841 0.749399 0.966731 Na\n0.999720 0.765813 0.466950 Na\n0.499720 0.234187 0.033050 Na\n0.000280 0.234187 0.533050 Na\n0.500280 0.765813 0.966950 Na\n0.112456 0.219715 0.534971 Na\n0.612456 0.780285 0.965029 Na\n0.887544 0.780285 0.465029 Na\n0.387544 0.219715 0.034971 Na\n0.611159 0.250601 0.033269 Na\n0.111159 0.749399 0.466731 Na\n0.275581 0.211854 0.060702 Na\n0.775581 0.788146 0.439298 Na\n0.724419 0.788146 0.939298 Na\n0.224419 0.211854 0.560702 Na\n0.339846 0.630645 0.507213 Na\n0.839846 0.369355 0.992787 Na\n0.218478 0.787148 0.451162 Na\n0.160154 0.630645 0.007213 Na\n0.660154 0.369355 0.492787 Na\n0.946106 0.649958 0.997822 Na\n0.553894 0.649958 0.497822 Na\n0.053894 0.350042 0.002178 Na\n0.281522 0.787148 0.951162 Na\n0.781522 0.212852 0.548838 Na\n0.718478 0.212852 0.048838 Na\n0.888841 0.250601 0.533269 Na\n0.334828 0.154824 0.500045 Al\n0.834828 0.845176 0.999955 Al\n0.665172 0.845176 0.499955 Al\n0.165172 0.154824 0.000045 Al\n0.445018 0.835856 0.500069 Al\n0.945018 0.164144 0.999931 Al\n0.554982 0.164144 0.499931 Al\n0.054982 0.835856 0.000069 Al\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.290009 0.935663 0.508048 O\n0.790009 0.064337 0.991952 O\n0.709991 0.064337 0.491952 O\n0.209991 0.935663 0.008048 O\n0.442863 0.536851 0.784000 O\n0.942863 0.463149 0.716000 O\n0.557137 0.463149 0.216000 O\n0.057137 0.536851 0.284000 O\n0.329171 0.453382 0.213673 O\n0.829171 0.546618 0.286327 O\n0.670829 0.546618 0.786327 O\n0.170829 0.453382 0.713673 O\n0.329742 0.179583 0.781485 O\n0.829742 0.820417 0.718515 O\n0.670258 0.820417 0.218515 O\n0.170258 0.179583 0.281485 O\n0.443075 0.817262 0.216915 O\n0.943075 0.182738 0.283085 O\n0.556925 0.182738 0.783085 O\n0.056925 0.817262 0.716915 O\n0.395269 0.029470 0.500333 O\n0.895269 0.970530 0.999667 O\n0.604731 0.970530 0.499667 O\n0.104731 0.029470 0.000333 O\n",
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"elements": [
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],
"chemical_system": "Al-Na-O",
"density": 2.4611885460863605,
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"volume": 860.6008762092383,
"volume_molar": 8.359128410824788,
"formula_full": "Na28 Al8 O26",
"formula_reduced": "Na14Al4O13",
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"updated_at": "2021-11-28T01:35:03.367000Z",
"spacegroup": 14
}
]
}