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"created_at": "2022-09-04T14:39:20.438148Z",
"structure_string": "Mn16 Al16 N32\n1.0\n5.191256 0.000000 0.000000\n0.000000 10.622424 0.000000\n0.000000 0.000000 12.938855\nMn Al N\n16 16 32\ndirect\n0.658035 0.952619 0.441116 Mn\n0.158035 0.547381 0.558884 Mn\n0.341965 0.452619 0.058884 Mn\n0.841965 0.047381 0.941116 Mn\n0.341965 0.047381 0.558884 Mn\n0.841965 0.452619 0.441116 Mn\n0.658035 0.547381 0.941116 Mn\n0.158035 0.952619 0.058884 Mn\n0.809344 0.294239 0.306578 Mn\n0.309344 0.205761 0.693422 Mn\n0.190656 0.794239 0.193422 Mn\n0.690656 0.705761 0.806578 Mn\n0.190656 0.705761 0.693422 Mn\n0.690656 0.794239 0.306578 Mn\n0.809344 0.205761 0.806578 Mn\n0.309344 0.294239 0.193422 Mn\n0.630118 0.038642 0.185334 Al\n0.130118 0.461358 0.814666 Al\n0.369882 0.538642 0.314666 Al\n0.869882 0.961358 0.685334 Al\n0.369882 0.961358 0.814666 Al\n0.869882 0.538642 0.185334 Al\n0.630118 0.461358 0.685334 Al\n0.130118 0.038642 0.314666 Al\n0.808250 0.290971 0.063996 Al\n0.308250 0.209029 0.936004 Al\n0.191750 0.790971 0.436004 Al\n0.691750 0.709029 0.563996 Al\n0.191750 0.709029 0.936004 Al\n0.691750 0.790971 0.063996 Al\n0.808250 0.209029 0.563996 Al\n0.308250 0.290971 0.436004 Al\n0.709061 0.475030 0.305453 N\n0.209061 0.024970 0.694547 N\n0.290939 0.975030 0.194547 N\n0.790939 0.524970 0.805453 N\n0.290939 0.524970 0.694547 N\n0.790939 0.975030 0.305453 N\n0.709061 0.024970 0.805453 N\n0.209061 0.475030 0.194547 N\n0.673741 0.289425 0.445795 N\n0.173741 0.210575 0.554205 N\n0.326259 0.789425 0.054205 N\n0.826259 0.710575 0.945795 N\n0.326259 0.710575 0.554205 N\n0.826259 0.789425 0.445795 N\n0.673741 0.210575 0.945795 N\n0.173741 0.289425 0.054205 N\n0.707436 0.464104 0.069388 N\n0.207436 0.035896 0.930612 N\n0.292564 0.964104 0.430612 N\n0.792564 0.535896 0.569388 N\n0.292564 0.535896 0.930612 N\n0.792564 0.964104 0.069388 N\n0.707436 0.035896 0.569388 N\n0.207436 0.464104 0.430612 N\n0.652340 0.215054 0.181579 N\n0.152340 0.284946 0.818421 N\n0.347660 0.715054 0.318421 N\n0.847660 0.784946 0.681579 N\n0.347660 0.784946 0.818421 N\n0.847660 0.715054 0.181579 N\n0.652340 0.284946 0.681579 N\n0.152340 0.215054 0.318421 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Mn",
"Al",
"N"
],
"chemical_system": "Al-Mn-N",
"density": 4.093597799602887,
"density_atomic": 0.08969909253897167,
"volume": 713.4966273175378,
"volume_molar": 6.713714252330427,
"formula_full": "Mn16 Al16 N32",
"formula_reduced": "MnAlN2",
"formula_anonymous": "ABC2",
"energy": -522.70893498,
"energy_per_atom": -8.1673271090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.15693498,
"band_gap": 0.1150999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0045851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.124000Z",
"spacegroup": 61
},
{
"id": "mp-1022078",
"created_at": "2022-09-04T14:39:20.446770Z",
"structure_string": "Mg12 Nb2 Cu2\n1.0\n4.836606 0.000000 0.000000\n0.000000 6.052544 0.000000\n0.000000 0.000000 10.808511\nMg Nb Cu\n12 2 2\ndirect\n0.000000 0.741265 0.085516 Mg\n0.000000 0.258735 0.085516 Mg\n0.000000 0.000000 0.330619 Mg\n0.500000 0.257421 0.418610 Mg\n0.500000 0.742579 0.418610 Mg\n0.500000 0.000000 0.166869 Mg\n0.000000 0.241265 0.585516 Mg\n0.000000 0.758735 0.585516 Mg\n0.000000 0.500000 0.830619 Mg\n0.500000 0.757421 0.918610 Mg\n0.500000 0.242579 0.918610 Mg\n0.500000 0.500000 0.666869 Mg\n0.500000 0.500000 0.177959 Nb\n0.500000 0.000000 0.677959 Nb\n0.000000 0.500000 0.316300 Cu\n0.000000 0.000000 0.816300 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"Cu"
],
"chemical_system": "Cu-Mg-Nb",
"density": 3.1728342982333877,
"density_atomic": 0.05056796167535889,
"volume": 316.4058718189662,
"volume_molar": 11.909004358652075,
"formula_full": "Mg12 Nb2 Cu2",
"formula_reduced": "Mg6NbCu",
"formula_anonymous": "ABC6",
"energy": -44.87530123,
"energy_per_atom": -2.804706326875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.87530123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.109000Z",
"spacegroup": 38
}
]
}