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"created_at": "2022-09-04T14:47:04.186531Z",
"structure_string": "Mn24 Cu12 O48\n1.0\n2.983479 5.359678 0.000000\n-2.983479 5.359678 0.000000\n0.000000 1.508257 29.481017\nMn Cu O\n24 12 48\ndirect\n0.004501 0.004501 0.000505 Mn\n0.832384 0.335159 0.895703 Mn\n0.335159 0.832384 0.895703 Mn\n0.666422 0.666422 0.978296 Mn\n0.168516 0.667965 0.729602 Mn\n0.001202 0.001202 0.812069 Mn\n0.990370 0.990370 0.622314 Mn\n0.339094 0.339094 0.834782 Mn\n0.667965 0.168516 0.729602 Mn\n0.499729 0.999972 0.562680 Mn\n0.677222 0.677222 0.669969 Mn\n0.999972 0.499729 0.562680 Mn\n0.323888 0.323888 0.455422 Mn\n0.833324 0.333332 0.395845 Mn\n0.657256 0.657256 0.288682 Mn\n0.333332 0.833324 0.395845 Mn\n0.009374 0.009374 0.503037 Mn\n0.167050 0.666273 0.229272 Mn\n0.342775 0.342775 0.336379 Mn\n0.666273 0.167050 0.229272 Mn\n0.988522 0.988522 0.123079 Mn\n0.496442 0.999662 0.062099 Mn\n0.676096 0.676096 0.169118 Mn\n0.999662 0.496442 0.062099 Mn\n0.328736 0.328736 0.958008 Cu\n0.662769 0.662769 0.790993 Cu\n0.834196 0.834196 0.895788 Cu\n0.167620 0.167620 0.729076 Cu\n0.334242 0.334242 0.646350 Cu\n0.499892 0.499892 0.562579 Cu\n0.666732 0.666732 0.479221 Cu\n0.833370 0.833370 0.395843 Cu\n0.000049 0.000049 0.312504 Cu\n0.167002 0.167002 0.229201 Cu\n0.333046 0.333046 0.145498 Cu\n0.499701 0.499701 0.062729 Cu\n0.509002 0.509002 0.935706 O\n0.655884 0.655884 0.859013 O\n0.962798 0.502298 0.934763 O\n0.844592 0.844592 0.768852 O\n0.163404 0.706812 0.856444 O\n0.502298 0.962798 0.934763 O\n0.011126 0.011126 0.931721 O\n0.706812 0.163404 0.856444 O\n0.986635 0.986635 0.691433 O\n0.294401 0.839079 0.768173 O\n0.839079 0.294401 0.768173 O\n0.155963 0.155963 0.856223 O\n0.170676 0.170676 0.598216 O\n0.498147 0.040218 0.692477 O\n0.040218 0.498147 0.692477 O\n0.347733 0.347733 0.766298 O\n0.317380 0.317380 0.524088 O\n0.624920 0.173008 0.599856 O\n0.504321 0.504321 0.431579 O\n0.173008 0.624920 0.599856 O\n0.498727 0.498727 0.694146 O\n0.826977 0.374677 0.525462 O\n0.374677 0.826977 0.525462 O\n0.650625 0.650625 0.357360 O\n0.682438 0.682438 0.601205 O\n0.958743 0.506356 0.432971 O\n0.506356 0.958743 0.432971 O\n0.828962 0.828962 0.527006 O\n0.837569 0.837569 0.264886 O\n0.160337 0.707974 0.358713 O\n0.707974 0.160337 0.358713 O\n0.016039 0.016039 0.434342 O\n0.985026 0.985026 0.191180 O\n0.292174 0.839624 0.266395 O\n0.839624 0.292174 0.266395 O\n0.162309 0.162309 0.360101 O\n0.494207 0.041534 0.191808 O\n0.165612 0.165612 0.097698 O\n0.348633 0.348633 0.267719 O\n0.041534 0.494207 0.191808 O\n0.319179 0.319179 0.025300 O\n0.628050 0.168151 0.099315 O\n0.168151 0.628050 0.099315 O\n0.496058 0.496058 0.193671 O\n0.825126 0.373823 0.022725 O\n0.679207 0.679207 0.099955 O\n0.373823 0.825126 0.022725 O\n0.819577 0.819577 0.022255 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.017795250652784,
"density_atomic": 0.08909332044159117,
"volume": 942.8316240056369,
"volume_molar": 6.759362800882547,
"formula_full": "Mn24 Cu12 O48",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -644.4593461100001,
"energy_per_atom": -7.672135072738096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.45134611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0060493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.157000Z",
"spacegroup": 8
}
]
}