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"created_at": "2022-09-04T14:35:49.196797Z",
"updated_at": "2022-09-04T14:35:49.196822Z",
"structure_string": "Ba12 Mn10 O32\n1.0\n5.738801 0.000000 0.000000\n-2.869401 6.638510 -0.000000\n0.000000 -0.000000 20.099536\nBa Mn O\n12 10 32\ndirect\n0.121408 0.242815 0.839358 Ba\n0.645685 0.291370 0.981266 Ba\n0.354315 0.708630 0.018734 Ba\n0.854315 0.708630 0.481266 Ba\n0.145685 0.291370 0.518734 Ba\n0.914174 0.828347 0.678509 Ba\n0.878592 0.757185 0.160642 Ba\n0.585826 0.171653 0.178509 Ba\n0.414174 0.828347 0.821491 Ba\n0.621408 0.242815 0.660642 Ba\n0.378592 0.757185 0.339358 Ba\n0.085826 0.171653 0.321491 Ba\n0.877200 0.754401 0.906291 Mn\n0.122800 0.245599 0.093709 Mn\n0.622800 0.245599 0.406291 Mn\n0.377200 0.754401 0.593709 Mn\n0.000000 0.000000 0.000000 Mn\n0.749881 0.499762 0.811126 Mn\n0.750119 0.500238 0.311126 Mn\n0.249881 0.499762 0.688874 Mn\n0.500000 0.000000 0.500000 Mn\n0.250119 0.500238 0.188874 Mn\n0.884975 0.769950 0.314149 O\n0.588092 0.176185 0.316016 O\n0.411908 0.823815 0.683984 O\n0.615025 0.230050 0.814149 O\n0.384975 0.769950 0.185851 O\n0.943005 0.450996 0.385331 O\n0.987689 0.475379 0.250000 O\n0.492009 0.549004 0.614669 O\n0.556995 0.549004 0.885331 O\n0.007991 0.450996 0.114669 O\n0.056995 0.549004 0.614669 O\n0.507991 0.450996 0.385331 O\n0.443005 0.450996 0.114669 O\n0.992009 0.549004 0.885331 O\n0.794324 0.037586 0.069274 O\n0.756738 0.962414 0.930726 O\n0.705676 0.962414 0.569274 O\n0.743262 0.037586 0.430726 O\n0.205676 0.962414 0.930726 O\n0.243262 0.037586 0.069274 O\n0.294324 0.037586 0.430726 O\n0.256738 0.962414 0.569274 O\n0.855096 0.710193 0.002516 O\n0.144904 0.289807 -0.002516 O\n0.644904 0.289807 0.502516 O\n0.355096 0.710193 0.497484 O\n0.911908 0.823815 0.816017 O\n0.088092 0.176185 0.183984 O\n0.012311 0.524621 0.750000 O\n0.487689 0.475379 0.250000 O\n0.512311 0.524621 0.750000 O\n0.115025 0.230050 0.685851 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.875245508477547,
"density_atomic": 0.07052059191800421,
"volume": 765.7337882640995,
"volume_molar": 8.539549365952674,
"formula_full": "Ba12 Mn10 O32",
"formula_reduced": "Ba6Mn5O16",
"formula_anonymous": "A5B6C16",
"energy_above_hull": 2.6727502972924646,
"spacegroup": 64
}
]
}