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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.163000Z",
"spacegroup": 12
},
{
"id": "mp-989637",
"created_at": "2022-09-04T14:43:52.360880Z",
"structure_string": "Ba4 Re4 N12\n1.0\n5.708050 5.642095 0.000000\n-5.708050 5.642095 0.000000\n0.000000 1.433379 6.074385\nBa Re N\n4 4 12\ndirect\n0.327180 0.672820 0.250000 Ba\n0.099710 0.900290 0.750000 Ba\n0.672820 0.327180 0.750000 Ba\n0.900290 0.099710 0.250000 Ba\n0.205220 0.369220 0.758590 Re\n0.630780 0.794780 0.741410 Re\n0.369220 0.205220 0.258590 Re\n0.794780 0.630780 0.241410 Re\n0.764430 0.980350 0.677830 N\n0.644590 0.680470 0.490600 N\n0.355410 0.319530 0.509400 N\n0.980350 0.764430 0.177830 N\n0.851640 0.421800 0.319270 N\n0.235570 0.019650 0.322170 N\n0.148360 0.578200 0.680730 N\n0.421800 0.851640 0.819270 N\n0.578200 0.148360 0.180730 N\n0.680470 0.644590 0.990600 N\n0.319530 0.355410 0.009400 N\n0.019650 0.235570 0.822170 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Re",
"N"
],
"chemical_system": "Ba-N-Re",
"density": 6.205835720475003,
"density_atomic": 0.051117490208770176,
"volume": 391.25551583846385,
"volume_molar": 11.780978947528194,
"formula_full": "Ba4 Re4 N12",
"formula_reduced": "BaReN3",
"formula_anonymous": "ABC3",
"energy": -171.48350929999998,
"energy_per_atom": -8.574175465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.1515093,
"band_gap": 1.7855000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.339000Z",
"spacegroup": 15
}
]
}