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{
"id": "mp-530628",
"created_at": "2022-09-04T14:44:12.059459Z",
"structure_string": "Li10 Mn21 O48\n1.0\n2.927369 5.085503 0.000000\n-2.927369 5.085503 0.000000\n0.000000 0.374630 28.700640\nLi Mn O\n10 21 48\ndirect\n0.493640 0.493640 0.439795 Li\n0.831950 0.831950 0.601494 Li\n0.160881 0.160881 0.771650 Li\n0.506360 0.506360 0.560205 Li\n0.499671 0.499671 0.933815 Li\n0.828122 0.828122 0.106245 Li\n0.171878 0.171878 0.893755 Li\n0.500329 0.500329 0.066185 Li\n0.839119 0.839119 0.228350 Li\n0.168050 0.168050 0.398506 Li\n0.500000 0.000000 0.500000 Mn\n0.334396 0.334396 0.666750 Mn\n0.000000 0.500000 0.500000 Mn\n0.166160 0.166160 0.580812 Mn\n0.831853 0.334241 0.666768 Mn\n0.334241 0.831853 0.666768 Mn\n0.500051 0.500051 0.751987 Mn\n0.168532 0.666206 0.833294 Mn\n0.000000 0.000000 0.000000 Mn\n0.666206 0.168532 0.833294 Mn\n0.832650 0.832650 0.913834 Mn\n0.500000 0.000000 0.000000 Mn\n0.167350 0.167350 0.086166 Mn\n0.000000 0.500000 0.000000 Mn\n0.831468 0.333794 0.166706 Mn\n0.665604 0.665604 0.333250 Mn\n0.499949 0.499949 0.248013 Mn\n0.333794 0.831468 0.166706 Mn\n0.168147 0.665759 0.333232 Mn\n0.833840 0.833840 0.419188 Mn\n0.665759 0.168147 0.333232 Mn\n0.126096 0.656917 0.455175 O\n0.818391 0.818391 0.534118 O\n0.656917 0.126096 0.455175 O\n0.680796 0.680796 0.460759 O\n0.319204 0.319204 0.539241 O\n0.465485 0.019440 0.628378 O\n0.343083 0.873904 0.544825 O\n0.165446 0.165446 0.701064 O\n0.019440 0.465485 0.628378 O\n0.181609 0.181609 0.465882 O\n0.019537 0.019537 0.627304 O\n0.873904 0.343083 0.544825 O\n0.645055 0.645055 0.704773 O\n0.793153 0.320305 0.788271 O\n0.646658 0.205177 0.703817 O\n0.485912 0.485912 0.867160 O\n0.501681 0.501681 0.631452 O\n0.320305 0.793153 0.788271 O\n0.347640 0.347640 0.794207 O\n0.205177 0.646658 0.703817 O\n0.985793 0.985793 0.872825 O\n0.133054 0.686158 0.961963 O\n0.008647 0.540961 0.878091 O\n0.846254 0.846254 0.800560 O\n0.836070 0.836070 0.035661 O\n0.686158 0.133054 0.961963 O\n0.685889 0.685889 0.960793 O\n0.540961 0.008647 0.878091 O\n0.314111 0.314111 0.039207 O\n0.459039 0.991353 0.121909 O\n0.313842 0.866946 0.038037 O\n0.153746 0.153746 0.199440 O\n0.991353 0.459039 0.121909 O\n0.163930 0.163930 0.964339 O\n0.014207 0.014207 0.127175 O\n0.866946 0.313842 0.038037 O\n0.652360 0.652360 0.205793 O\n0.794823 0.353342 0.296183 O\n0.679695 0.206847 0.211729 O\n0.498319 0.498319 0.368548 O\n0.514088 0.514088 0.132840 O\n0.353342 0.794823 0.296183 O\n0.354945 0.354945 0.295227 O\n0.206847 0.679695 0.211729 O\n0.980463 0.980463 0.372696 O\n0.980560 0.534515 0.371622 O\n0.834554 0.834554 0.298936 O\n0.534515 0.980560 0.371622 O\n",
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],
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"volume": 854.5411114783462,
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"formula_full": "Li10 Mn21 O48",
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"energy": -598.83747943,
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"spacegroup": 12
},
{
"id": "mp-772954",
"created_at": "2022-09-04T14:40:32.574042Z",
"structure_string": "La15 Mn16 O48\n1.0\n5.531288 0.000000 0.000000\n2.583015 12.143084 0.000000\n2.704772 0.620041 14.516812\nLa Mn O\n15 16 48\ndirect\n0.972031 0.214668 0.846446 La\n0.779931 0.542044 0.908444 La\n0.905113 0.656849 0.532158 La\n0.717840 0.968226 0.596240 La\n0.842150 0.093082 0.216697 La\n0.530995 0.281323 0.658474 La\n0.657251 0.406911 0.279571 La\n0.470859 0.720724 0.337411 La\n0.336878 0.597585 0.723494 La\n0.151739 0.902541 0.793605 La\n0.281181 0.030718 0.404769 La\n0.408246 0.144784 0.028179 La\n0.222851 0.468466 0.091591 La\n0.093504 0.343976 0.468931 La\n0.035545 0.784583 0.144371 La\n0.936063 0.437522 0.687972 Mn\n0.875199 0.875377 0.374538 Mn\n0.749841 0.750656 0.752298 Mn\n0.813097 0.312351 0.062115 Mn\n0.561201 0.060702 0.814254 Mn\n0.686920 0.187580 0.437696 Mn\n0.376460 0.375016 0.875464 Mn\n0.621853 0.627850 0.123775 Mn\n0.499243 0.500760 0.500078 Mn\n0.187496 0.690828 0.938049 Mn\n0.442024 0.935443 0.185357 Mn\n0.311817 0.813127 0.562753 Mn\n0.125998 0.123563 0.625578 Mn\n0.249693 0.249960 0.249226 Mn\n0.062717 0.562453 0.311866 Mn\n0.000340 0.996623 0.999028 Mn\n0.951650 0.722651 0.849593 O\n0.960218 0.711067 0.368850 O\n0.834533 0.585410 0.741047 O\n0.664684 0.914661 0.756124 O\n0.830363 0.029968 0.888356 O\n0.957119 0.139415 0.514709 O\n0.696728 0.380440 0.788028 O\n0.946026 0.630368 0.039194 O\n0.822498 0.505910 0.414422 O\n0.580118 0.766360 0.638273 O\n0.706052 0.891306 0.265129 O\n0.928587 0.244868 0.335986 O\n0.803474 0.118069 0.708871 O\n0.668910 0.485627 0.609890 O\n0.546211 0.358507 0.984668 O\n0.794521 0.605232 0.234593 O\n0.430104 0.731871 0.828253 O\n0.687687 0.999618 0.096132 O\n0.553297 0.868682 0.460317 O\n0.788223 0.039673 0.382207 O\n0.909716 0.166137 0.010597 O\n0.461579 0.212793 0.866183 O\n0.715593 0.458392 0.117519 O\n0.584476 0.335724 0.494351 O\n0.415168 0.664542 0.504946 O\n0.292139 0.536937 0.884955 O\n0.533711 0.784215 0.148102 O\n0.087526 0.836956 0.987425 O\n0.209065 0.960261 0.621572 O\n0.444757 0.130934 0.540087 O\n0.572565 0.259215 0.166244 O\n0.295304 0.024233 0.910284 O\n0.206643 0.391240 0.764700 O\n0.330628 0.514039 0.389359 O\n0.439508 0.627892 0.022041 O\n0.066857 0.756761 0.661676 O\n0.197132 0.886164 0.290856 O\n0.418315 0.235028 0.360333 O\n0.300410 0.112130 0.732837 O\n0.050548 0.369991 0.960248 O\n0.175928 0.492557 0.583939 O\n0.302086 0.616520 0.210626 O\n0.046240 0.861047 0.485749 O\n0.171391 0.986014 0.110310 O\n0.332658 0.086732 0.243946 O\n0.165529 0.412447 0.256803 O\n0.039861 0.288850 0.631138 O\n0.083034 0.262342 0.139190 O\n",
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{
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"structure_string": "Fe13 Cu5 O24\n1.0\n0.027820 -4.188594 -4.310424\n0.000590 4.231310 -4.349005\n12.684489 -0.067720 4.289903\nFe Cu O\n13 5 24\ndirect\n0.993699 0.006811 0.002610 Fe\n0.589412 0.077036 0.164080 Fe\n0.124235 0.378969 0.250799 Fe\n0.120080 0.873400 0.247690 Fe\n0.662197 0.654998 0.336645 Fe\n0.457744 0.210555 0.419745 Fe\n0.269188 0.764071 0.499657 Fe\n0.792282 0.041831 0.583380 Fe\n0.314708 0.319469 0.666885 Fe\n0.125282 0.872813 0.747223 Fe\n0.921414 0.427609 0.830301 Fe\n0.462481 0.209094 0.918147 Fe\n0.459423 0.703825 0.915905 Fe\n0.790415 0.540818 0.083005 Cu\n0.292081 0.541595 0.082956 Cu\n0.957792 0.210823 0.417365 Cu\n0.791655 0.541888 0.584079 Cu\n0.625982 0.872039 0.749510 Cu\n0.559676 0.285976 0.075851 O\n0.538980 0.774987 0.076123 O\n0.043853 0.308098 0.090026 O\n0.024286 0.800207 0.090206 O\n0.355816 0.621243 0.244551 O\n0.900957 0.636949 0.260824 O\n0.360801 0.122060 0.254028 O\n0.895179 0.135678 0.256428 O\n0.234107 0.461250 0.411216 O\n0.205216 0.978555 0.409009 O\n0.684836 0.956010 0.424601 O\n0.707669 0.435224 0.422204 O\n0.530515 0.263883 0.578587 O\n0.013460 0.289504 0.576468 O\n0.571063 0.794504 0.590923 O\n0.052392 0.819969 0.588284 O\n0.876342 0.647209 0.745358 O\n0.898312 0.127028 0.742619 O\n0.378184 0.103255 0.756937 O\n0.349637 0.622851 0.755609 O\n0.222513 0.960117 0.912259 O\n0.688008 0.946452 0.909591 O\n0.680992 0.447825 0.905712 O\n0.227134 0.463520 0.922602 O\n",
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{
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{
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{
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"structure_string": "Gd8 Sb6\n1.0\n-4.672374 4.672374 4.672374\n4.672374 -4.672374 4.672374\n4.672374 4.672374 -4.672374\nGd Sb\n8 6\ndirect\n0.500000 0.000000 0.352767 Gd\n0.500000 0.000000 0.852767 Gd\n0.647233 0.647233 0.647233 Gd\n0.000000 0.352767 0.500000 Gd\n0.147233 0.147233 0.147233 Gd\n0.852767 0.500000 0.000000 Gd\n0.000000 0.852767 0.500000 Gd\n0.352767 0.500000 0.000000 Gd\n0.125000 0.750000 0.875000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.875000 0.125000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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"id": "mp-1224936",
"created_at": "2022-09-04T14:40:59.071780Z",
"structure_string": "Fe15 O16\n1.0\n10.438133 -3.107630 0.000000\n10.438133 3.107630 0.000000\n9.512933 0.000000 5.302462\nFe O\n15 16\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.749248 0.749248 0.246832 Fe\n0.250752 0.250752 0.753168 Fe\n0.749248 0.246832 0.749248 Fe\n0.250752 0.753168 0.250752 Fe\n0.246832 0.749248 0.749248 Fe\n0.753168 0.250752 0.250752 Fe\n0.820217 0.820217 0.820217 Fe\n0.179783 0.179783 0.179783 Fe\n0.258646 0.258646 0.258646 Fe\n0.741354 0.741354 0.741354 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.881329 0.881329 0.881329 O\n0.375402 0.375402 0.375402 O\n0.126776 0.126776 0.625782 O\n0.628539 0.628539 0.115659 O\n0.126776 0.625782 0.126776 O\n0.628539 0.115659 0.628539 O\n0.625782 0.126776 0.126776 O\n0.115659 0.628539 0.628539 O\n0.624598 0.624598 0.624598 O\n0.118671 0.118671 0.118671 O\n0.371461 0.371461 0.884341 O\n0.873224 0.873224 0.374218 O\n0.371461 0.884341 0.371461 O\n0.873224 0.374218 0.873224 O\n0.884341 0.371461 0.371461 O\n0.374218 0.873224 0.873224 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.279270051147933,
"density_atomic": 0.09011601980282216,
"volume": 344.0009897000486,
"volume_molar": 6.682652843719365,
"formula_full": "Fe15 O16",
"formula_reduced": "Fe15O16",
"formula_anonymous": "A15B16",
"energy": -250.68605314,
"energy_per_atom": -8.086646875483872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.85405314,
"band_gap": 1.4826,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 61.9995819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.711000Z",
"spacegroup": 166
}
]
}