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"id": "mp-1194196",
"created_at": "2022-09-04T14:46:29.296844Z",
"structure_string": "Te2 I2 N2 O20\n1.0\n6.907697 0.000000 0.000000\n-2.389174 -8.687460 0.000000\n-3.259806 0.805382 -9.328643\nTe I N O\n2 2 2 20\ndirect\n0.974058 0.349401 0.664646 Te\n0.025942 0.650599 0.335354 Te\n0.536113 0.359393 0.241586 I\n0.463887 0.640607 0.758414 I\n0.886346 0.258312 0.952072 N\n0.113654 0.741688 0.047928 N\n0.416714 0.116151 0.769720 O\n0.583286 0.883849 0.230280 O\n0.103642 0.284532 0.555141 O\n0.896358 0.715468 0.444859 O\n0.710929 0.374231 0.577173 O\n0.289071 0.625769 0.422827 O\n0.160157 0.549915 0.761144 O\n0.839843 0.450085 0.238856 O\n0.257212 0.004370 0.737704 O\n0.742788 0.995630 0.262296 O\n0.991364 0.224223 0.824061 O\n0.008636 0.775777 0.175939 O\n0.075721 0.825788 0.962883 O\n0.924279 0.174212 0.037117 O\n0.531604 0.794912 0.892252 O\n0.468396 0.205088 0.107748 O\n0.598566 0.504133 0.845666 O\n0.401434 0.495867 0.154334 O\n0.580920 0.985013 0.539682 O\n0.419080 0.014987 0.460318 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Te",
"I",
"N",
"O"
],
"chemical_system": "I-N-O-Te",
"density": 2.5420880474898446,
"density_atomic": 0.04644391027315761,
"volume": 559.8150510386024,
"volume_molar": 12.9664809112348,
"formula_full": "Te2 I2 N2 O20",
"formula_reduced": "TeINO10",
"formula_anonymous": "ABCD10",
"energy": -132.34762528,
"energy_per_atom": -5.090293279999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.12762528,
"band_gap": 0.6393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0024628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.522000Z",
"spacegroup": 2
}
]
}