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{
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{
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{
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{
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"structure_string": "Li16 Fe4 B8 O24\n1.0\n0.000056 -0.005073 6.728158\n9.310141 0.001098 3.364157\n0.003075 7.843125 -0.005761\nLi Fe B O\n16 4 8 24\ndirect\n0.223141 0.054032 0.175619 Li\n0.723124 0.053854 0.175502 Li\n0.777180 0.446109 0.675487 Li\n0.276775 0.445817 0.675690 Li\n0.723223 0.554184 0.324309 Li\n0.222823 0.553894 0.324513 Li\n0.776856 0.945972 0.824378 Li\n0.276877 0.946151 0.824495 Li\n0.900473 0.199290 0.008400 Li\n0.400106 0.199798 0.008454 Li\n0.099904 0.300309 0.508552 Li\n0.599725 0.300657 0.508486 Li\n0.900094 0.699692 0.491453 Li\n0.400279 0.699345 0.491516 Li\n0.599891 0.800206 0.991546 Li\n0.099529 0.800714 0.991600 Li\n0.499990 0.999982 0.499986 Fe\n0.500024 0.499931 0.999947 Fe\n0.000041 0.999936 0.500036 Fe\n0.999957 0.500075 0.000013 Fe\n0.148828 0.201519 0.770192 B\n0.649001 0.201676 0.770069 B\n0.850840 0.298419 0.269918 B\n0.350909 0.298433 0.270412 B\n0.649088 0.701574 0.729587 B\n0.149158 0.701587 0.730083 B\n0.851173 0.798483 0.229810 B\n0.350997 0.798326 0.229931 B\n0.191373 0.115593 0.620773 O\n0.691381 0.115762 0.620395 O\n0.808075 0.384506 0.119941 O\n0.307952 0.384136 0.120804 O\n0.692044 0.615867 0.879196 O\n0.191926 0.615497 0.880059 O\n0.808630 0.884409 0.379227 O\n0.308622 0.884241 0.379606 O\n0.925656 0.149023 0.256712 O\n0.426208 0.148871 0.257203 O\n0.074089 0.350946 0.756528 O\n0.574773 0.351178 0.756862 O\n0.925912 0.649057 0.243474 O\n0.425224 0.648824 0.243141 O\n0.573793 0.851134 0.742799 O\n0.074342 0.850979 0.743289 O\n0.182107 0.135825 0.926079 O\n0.682135 0.135806 0.925734 O\n0.817721 0.364229 0.425417 O\n0.317845 0.364135 0.426135 O\n0.682156 0.635866 0.573868 O\n0.182278 0.635774 0.574583 O\n0.817893 0.864177 0.073923 O\n0.317862 0.864198 0.074269 O\n",
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{
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{
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"structure_string": "Si12 O26\n1.0\n3.765181 12.653699 0.000000\n-3.765181 12.653699 0.000000\n0.000000 2.506033 9.921084\nSi O\n12 26\ndirect\n0.518946 0.917299 0.152241 Si\n0.917299 0.518946 0.152241 Si\n0.481054 0.082701 0.847759 Si\n0.082701 0.481054 0.847759 Si\n0.496258 0.921047 0.644595 Si\n0.921047 0.496258 0.644595 Si\n0.503742 0.078953 0.355405 Si\n0.078953 0.503742 0.355405 Si\n0.132760 0.132760 0.282708 Si\n0.867240 0.867240 0.717292 Si\n0.123951 0.123951 0.607562 Si\n0.876049 0.876049 0.392438 Si\n0.341446 0.990626 0.215905 O\n0.990626 0.341446 0.215905 O\n0.658554 0.009374 0.784095 O\n0.009374 0.658554 0.784095 O\n0.331288 0.974186 0.650088 O\n0.974186 0.331288 0.650088 O\n0.668712 0.025814 0.349912 O\n0.025814 0.668712 0.349912 O\n0.551828 0.974313 0.240732 O\n0.974313 0.551828 0.240732 O\n0.448172 0.025687 0.759268 O\n0.025687 0.448172 0.759268 O\n0.126413 0.126413 0.446017 O\n0.873587 0.873587 0.553983 O\n0.696707 0.696707 0.666929 O\n0.303293 0.303293 0.333071 O\n0.693633 0.693633 0.153706 O\n0.306367 0.306367 0.846294 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.073438 0.073438 0.241168 O\n0.926562 0.926562 0.758832 O\n0.058543 0.058543 0.685387 O\n0.941457 0.941457 0.314613 O\n",
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"spacegroup": 40
},
{
"id": "mp-1103121",
"created_at": "2022-09-04T14:40:05.998850Z",
"structure_string": "K2 Li4 O6\n1.0\n6.273774 -1.061066 0.000000\n-2.398171 5.368312 0.000000\n0.000000 0.000000 5.182135\nK Li O\n2 4 6\ndirect\n0.237554 0.179822 0.750000 K\n0.762446 0.820178 0.250000 K\n0.205141 0.678935 0.493895 Li\n0.794859 0.321065 0.993895 Li\n0.794859 0.321065 0.506105 Li\n0.205141 0.678935 0.006105 Li\n0.037251 0.386800 0.250000 O\n0.962749 0.613200 0.750000 O\n0.318989 0.987599 0.250000 O\n0.681011 0.012401 0.750000 O\n0.470039 0.744802 0.750000 O\n0.529961 0.255198 0.250000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Li",
"O"
],
"chemical_system": "K-Li-O",
"density": 2.078504618672116,
"density_atomic": 0.07437452955795085,
"volume": 161.34555836954758,
"volume_molar": 8.097047195851763,
"formula_full": "K2 Li4 O6",
"formula_reduced": "KLi2O3",
"formula_anonymous": "AB2C3",
"energy": -55.33374363,
"energy_per_atom": -4.6111453025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.36774363,
"band_gap": 0.0007999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.202000Z",
"spacegroup": 11
}
]
}