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{
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"id": "mp-1245357",
"created_at": "2022-09-04T14:46:11.424850Z",
"structure_string": "Ba12 Mn24 N48\n1.0\n10.734644 0.000000 0.000000\n0.000000 10.734644 0.000000\n0.000000 0.000000 10.734644\nBa Mn N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.124797 0.875203 0.375203 Ba\n0.875203 0.375203 0.124797 Ba\n0.375203 0.124797 0.875203 Ba\n0.624797 0.624797 0.624797 Ba\n0.875203 0.124797 0.624797 Ba\n0.124797 0.624797 0.875203 Ba\n0.624797 0.875203 0.124797 Ba\n0.375203 0.375203 0.375203 Ba\n0.385468 0.693484 0.347224 Mn\n0.614532 0.193484 0.152776 Mn\n0.114532 0.306516 0.847224 Mn\n0.885468 0.806516 0.652776 Mn\n0.347224 0.385468 0.693484 Mn\n0.152776 0.614532 0.193484 Mn\n0.847224 0.114532 0.306516 Mn\n0.652776 0.885468 0.806516 Mn\n0.693484 0.347224 0.385468 Mn\n0.193484 0.152776 0.614532 Mn\n0.306516 0.847224 0.114532 Mn\n0.806516 0.652776 0.885468 Mn\n0.614532 0.306516 0.652776 Mn\n0.385468 0.806516 0.847224 Mn\n0.885468 0.693484 0.152776 Mn\n0.114532 0.193484 0.347224 Mn\n0.652776 0.614532 0.306516 Mn\n0.847224 0.385468 0.806516 Mn\n0.152776 0.885468 0.693484 Mn\n0.347224 0.114532 0.193484 Mn\n0.306516 0.652776 0.614532 Mn\n0.806516 0.847224 0.385468 Mn\n0.693484 0.152776 0.885468 Mn\n0.193484 0.347224 0.114532 Mn\n0.374270 0.830496 0.261252 N\n0.625730 0.330496 0.238748 N\n0.125730 0.169504 0.761252 N\n0.874270 0.669504 0.738748 N\n0.261252 0.374270 0.830496 N\n0.238748 0.625730 0.330496 N\n0.761252 0.125730 0.169504 N\n0.738748 0.874270 0.669504 N\n0.830496 0.261252 0.374270 N\n0.330496 0.238748 0.625730 N\n0.169504 0.761252 0.125730 N\n0.669504 0.738748 0.874270 N\n0.625730 0.169504 0.738748 N\n0.374270 0.669504 0.761252 N\n0.874270 0.830496 0.238748 N\n0.125730 0.330496 0.261252 N\n0.738748 0.625730 0.169504 N\n0.761252 0.374270 0.669504 N\n0.238748 0.874270 0.830496 N\n0.261252 0.125730 0.330496 N\n0.169504 0.738748 0.625730 N\n0.669504 0.761252 0.374270 N\n0.830496 0.238748 0.874270 N\n0.330496 0.261252 0.125730 N\n0.410777 0.726064 0.503426 N\n0.589223 0.226064 0.996574 N\n0.089223 0.273936 0.003426 N\n0.910777 0.773936 0.496574 N\n0.503426 0.410777 0.726064 N\n0.996574 0.589223 0.226064 N\n0.003426 0.089223 0.273936 N\n0.496574 0.910777 0.773936 N\n0.726064 0.503426 0.410777 N\n0.226064 0.996574 0.589223 N\n0.273936 0.003426 0.089223 N\n0.773936 0.496574 0.910777 N\n0.589223 0.273936 0.496574 N\n0.410777 0.773936 0.003426 N\n0.910777 0.726064 0.996574 N\n0.089223 0.226064 0.503426 N\n0.496574 0.589223 0.273936 N\n0.003426 0.410777 0.773936 N\n0.996574 0.910777 0.726064 N\n0.503426 0.089223 0.226064 N\n0.273936 0.496574 0.589223 N\n0.773936 0.003426 0.410777 N\n0.726064 0.996574 0.910777 N\n0.226064 0.503426 0.089223 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 4.884717063519348,
"density_atomic": 0.06790728188971461,
"volume": 1236.9807428961876,
"volume_molar": 8.868181132297872,
"formula_full": "Ba12 Mn24 N48",
"formula_reduced": "Ba(MnN2)2",
"formula_anonymous": "AB2C4",
"energy": -693.1259999399999,
"energy_per_atom": -8.251499999285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -675.79799994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1324372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.658000Z",
"spacegroup": 205
}
]
}