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"density_atomic": 0.06283141976507912,
"volume": 286.4808732207602,
"volume_molar": 9.584600797684068,
"formula_full": "Na2 B2 O14",
"formula_reduced": "NaBO7",
"formula_anonymous": "ABC7",
"energy": -101.72093282,
"energy_per_atom": -5.651162934444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.46693282,
"band_gap": 0.2804999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9985718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.625000Z",
"spacegroup": 2
},
{
"id": "mp-1246568",
"created_at": "2022-09-04T14:47:13.764428Z",
"structure_string": "Ba6 Mo6 N10\n1.0\n6.220051 0.036182 0.109770\n-0.655624 7.540569 0.083050\n-2.036029 -2.989481 8.542095\nBa Mo N\n6 6 10\ndirect\n0.816588 0.425990 0.613426 Ba\n0.183412 0.574010 0.386574 Ba\n0.651046 0.865901 0.882878 Ba\n0.348954 0.134099 0.117122 Ba\n0.645528 0.657186 0.213200 Ba\n0.354472 0.342814 0.786800 Ba\n0.917009 0.317212 0.972018 Mo\n0.082991 0.682788 0.027982 Mo\n0.694876 0.957691 0.571105 Mo\n0.305124 0.042309 0.428895 Mo\n0.109865 0.900615 0.701577 Mo\n0.890135 0.099385 0.298423 Mo\n0.918138 0.117507 0.776708 N\n0.081862 0.882493 0.223292 N\n0.862432 0.742386 0.525635 N\n0.137568 0.257614 0.474365 N\n0.775884 0.536433 0.933990 N\n0.224116 0.463567 0.066010 N\n0.380359 0.943010 0.618073 N\n0.619641 0.056990 0.381927 N\n0.153711 0.789589 0.869617 N\n0.846289 0.210411 0.130383 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"N"
],
"chemical_system": "Ba-Mo-N",
"density": 6.323897199277774,
"density_atomic": 0.05441655188079966,
"volume": 404.2887547926843,
"volume_molar": 11.066744495666677,
"formula_full": "Ba6 Mo6 N10",
"formula_reduced": "Ba3Mo3N5",
"formula_anonymous": "A3B3C5",
"energy": -173.98194313000002,
"energy_per_atom": -7.908270142272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.37194313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.078000Z",
"spacegroup": 2
}
]
}