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"structure_string": "K2 Al2 N8\n1.0\n2.723262 -4.873243 0.000000\n2.723262 4.873243 0.000000\n0.000000 0.000000 9.692364\nK Al N\n2 2 8\ndirect\n0.780185 0.219815 0.250000 K\n0.219815 0.780185 0.750000 K\n0.544951 0.544951 0.500000 Al\n0.455049 0.455049 0.000000 Al\n0.766670 0.725004 0.338497 N\n0.274996 0.233330 0.161503 N\n0.233330 0.274996 0.838497 N\n0.725004 0.766670 0.661503 N\n0.503312 0.183413 0.523848 N\n0.816587 0.496688 0.976152 N\n0.496688 0.816587 0.023848 N\n0.183413 0.503312 0.476152 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Al",
"N"
],
"chemical_system": "Al-K-N",
"density": 1.5763446021141025,
"density_atomic": 0.04664596057504388,
"volume": 257.25700257998625,
"volume_molar": 12.910315675269668,
"formula_full": "K2 Al2 N8",
"formula_reduced": "KAlN4",
"formula_anonymous": "ABC4",
"energy": -56.09101473,
"energy_per_atom": -4.6742512275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.20301473,
"band_gap": 0.0903999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9980395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.024000Z",
"spacegroup": 20
},
{
"id": "mp-1227306",
"created_at": "2022-09-04T14:48:24.338134Z",
"structure_string": "Ba1 Sr1 N1\n1.0\n7.372274 -1.979919 0.000000\n7.372274 1.979919 0.000000\n6.840541 0.000000 3.387846\nBa Sr N\n1 1 1\ndirect\n0.734042 0.734042 0.734042 Ba\n0.268238 0.268238 0.268238 Sr\n0.997720 0.997720 0.997720 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"N"
],
"chemical_system": "Ba-N-Sr",
"density": 4.0119943208381335,
"density_atomic": 0.03033323342985352,
"volume": 98.90142463504878,
"volume_molar": 19.853276683893178,
"formula_full": "Ba1 Sr1 N1",
"formula_reduced": "BaSrN",
"formula_anonymous": "ABC",
"energy": -13.70279091,
"energy_per_atom": -4.567596969999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.34179091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.596000Z",
"spacegroup": 160
}
]
}