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"id": "mp-1329647",
"created_at": "2022-09-04T14:43:00.809324Z",
"structure_string": "Ca12 Cu8 Ge12 O48\n1.0\n-6.223202 6.223202 6.223202\n6.223202 -6.223202 6.223202\n6.223202 6.223202 -6.223202\nCa Cu Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.415740 0.814881 0.796680 O\n0.880940 0.399140 0.084260 O\n0.100860 0.981799 0.685119 O\n0.518201 0.619060 0.703320 O\n0.685119 0.084260 0.703320 O\n0.619060 0.703320 0.518201 O\n0.619060 0.415740 0.100860 O\n0.703320 0.518201 0.619060 O\n0.814881 0.518201 0.399140 O\n0.981799 0.796680 0.880940 O\n0.796680 0.880940 0.981799 O\n0.703320 0.685119 0.084260 O\n0.415740 0.100860 0.619060 O\n0.399140 0.814881 0.518201 O\n0.084260 0.703320 0.685119 O\n0.100860 0.619060 0.415740 O\n0.518201 0.399140 0.814881 O\n0.084260 0.880940 0.399140 O\n0.981799 0.685119 0.100860 O\n0.185119 0.481799 0.600860 O\n0.685119 0.100860 0.981799 O\n0.796680 0.415740 0.814881 O\n0.399140 0.084260 0.880940 O\n0.880940 0.981799 0.796680 O\n0.584260 0.185119 0.203320 O\n0.119060 0.600860 0.915740 O\n0.899140 0.018201 0.314881 O\n0.481799 0.380940 0.296680 O\n0.314881 0.915740 0.296680 O\n0.380940 0.296680 0.481799 O\n0.380940 0.584260 0.899140 O\n0.296680 0.481799 0.380940 O\n0.119060 0.018201 0.203320 O\n0.600860 0.915740 0.119060 O\n0.203320 0.584260 0.185119 O\n0.185119 0.203320 0.584260 O\n0.314881 0.899140 0.018201 O\n0.018201 0.314881 0.899140 O\n0.915740 0.119060 0.600860 O\n0.481799 0.600860 0.185119 O\n0.899140 0.380940 0.584260 O\n0.915740 0.296680 0.314881 O\n0.600860 0.185119 0.481799 O\n0.584260 0.899140 0.380940 O\n0.296680 0.314881 0.915740 O\n0.203320 0.119060 0.018201 O\n0.018201 0.203320 0.119060 O\n0.814881 0.796680 0.415740 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ge",
"O"
],
"chemical_system": "Ca-Cu-Ge-O",
"density": 4.528252101455045,
"density_atomic": 0.08298284143039616,
"volume": 964.0547204822084,
"volume_molar": 7.257091533857893,
"formula_full": "Ca12 Cu8 Ge12 O48",
"formula_reduced": "Ca3Cu2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -529.00052765,
"energy_per_atom": -6.612506595625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.02452765,
"band_gap": 0.5154000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0049023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.781000Z",
"spacegroup": 230
}
]
}