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{
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{
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{
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"id": "mp-1045",
"created_at": "2022-09-04T14:42:14.855725Z",
"structure_string": "Nd16 O24\n1.0\n-5.590539 5.590539 5.590539\n5.590539 -5.590539 5.590539\n5.590539 5.590539 -5.590539\nNd O\n16 24\ndirect\n0.719223 0.469223 0.250000 Nd\n0.750000 0.780777 0.030777 Nd\n0.030777 0.750000 0.780777 Nd\n0.250000 0.719223 0.469223 Nd\n0.469223 0.250000 0.719223 Nd\n0.780777 0.030777 0.750000 Nd\n0.280777 0.530777 0.750000 Nd\n0.250000 0.219223 0.969223 Nd\n0.969223 0.250000 0.219223 Nd\n0.750000 0.280777 0.530777 Nd\n0.530777 0.750000 0.280777 Nd\n0.219223 0.969223 0.250000 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.488002 0.758985 0.028166 O\n0.269181 0.741015 0.229017 O\n0.011998 0.040164 0.270983 O\n0.459836 0.471834 0.230819 O\n0.471834 0.230819 0.459836 O\n0.028166 0.488002 0.758985 O\n0.741015 0.229017 0.269181 O\n0.270983 0.011998 0.040164 O\n0.758985 0.028166 0.488002 O\n0.229017 0.269181 0.741015 O\n0.040164 0.270983 0.011998 O\n0.230819 0.459836 0.471834 O\n0.511998 0.241015 0.971834 O\n0.730819 0.258985 0.770983 O\n0.988002 0.959836 0.729017 O\n0.540164 0.528166 0.769181 O\n0.769181 0.540164 0.528166 O\n0.959836 0.729017 0.988002 O\n0.770983 0.730819 0.258985 O\n0.241015 0.971834 0.511998 O\n0.729017 0.988002 0.959836 O\n0.258985 0.770983 0.730819 O\n0.971834 0.511998 0.241015 O\n0.528166 0.769181 0.540164 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Nd",
"O"
],
"chemical_system": "Nd-O",
"density": 6.39558306004057,
"density_atomic": 0.057232004312777675,
"volume": 698.9096481995749,
"volume_molar": 10.522330699949801,
"formula_full": "Nd16 O24",
"formula_reduced": "Nd2O3",
"formula_anonymous": "A2B3",
"energy": -346.3033167,
"energy_per_atom": -8.6575829175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.8153166999999,
"band_gap": 3.708,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.359000Z",
"spacegroup": 206
}
]
}