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{
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{
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n2.869211 0.000000 0.000000\n1.434606 19.507259 0.751688\n0.000000 -0.148526 5.398570\nLi Mn O\n9 7 16\ndirect\n0.440220 0.119560 0.181662 Li\n0.312713 0.374575 0.562890 Li\n0.187326 0.625349 0.937820 Li\n0.059355 0.881289 0.317299 Li\n0.940645 0.118711 0.682701 Li\n0.812674 0.374651 0.062180 Li\n0.687287 0.625425 0.437110 Li\n0.559780 0.880440 0.818338 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.875413 0.249174 0.373732 Mn\n0.749995 0.500010 0.750009 Mn\n0.624975 0.750050 0.127074 Mn\n0.375025 0.249950 0.872926 Mn\n0.250005 0.499990 0.249991 Mn\n0.124587 0.750826 0.626268 Mn\n0.471404 0.057192 0.858722 O\n0.346052 0.307896 0.238094 O\n0.220956 0.558088 0.614147 O\n0.097000 0.806000 0.986909 O\n0.972485 0.055030 0.296899 O\n0.845811 0.308379 0.735815 O\n0.720961 0.558079 0.113936 O\n0.596115 0.807770 0.485555 O\n0.403885 0.192230 0.514445 O\n0.279039 0.441921 0.886064 O\n0.154189 0.691621 0.264185 O\n0.027515 0.944970 0.703101 O\n0.903000 0.194000 0.013091 O\n0.779044 0.441912 0.385853 O\n0.653948 0.692104 0.761906 O\n0.528596 0.942808 0.141278 O\n",
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{
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{
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"total_magnetization": 0.0016574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.402000Z",
"spacegroup": 216
},
{
"id": "mp-761024",
"created_at": "2022-09-04T14:42:47.030999Z",
"structure_string": "Na4 Cd4 O6\n1.0\n5.943396 0.000000 0.000000\n0.000000 6.259014 0.000000\n0.000000 2.896697 5.931587\nNa Cd O\n4 4 6\ndirect\n0.313592 0.131185 0.130385 Na\n0.186408 0.631185 0.130385 Na\n0.813592 0.368815 0.869615 Na\n0.686408 0.868815 0.869615 Na\n0.648549 0.422692 0.336656 Cd\n0.148549 0.077308 0.663344 Cd\n0.851451 0.922692 0.336656 Cd\n0.351451 0.577308 0.663344 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.983682 0.275373 0.326114 O\n0.483682 0.224627 0.673886 O\n0.516318 0.775373 0.326114 O\n0.016318 0.724627 0.673886 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Cd",
"O"
],
"chemical_system": "Cd-Na-O",
"density": 4.798279636492854,
"density_atomic": 0.06344779598037317,
"volume": 220.65384279590634,
"volume_molar": 9.491489289656144,
"formula_full": "Na4 Cd4 O6",
"formula_reduced": "Na2Cd2O3",
"formula_anonymous": "A2B2C3",
"energy": -58.751409460000005,
"energy_per_atom": -4.196529247142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.62940946,
"band_gap": 0.3854999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.146000Z",
"spacegroup": 14
}
]
}