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{
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{
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{
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{
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"formula_full": "Mg5 Ge1",
"formula_reduced": "Mg5Ge",
"formula_anonymous": "AB5",
"energy": -12.671469809999998,
"energy_per_atom": -2.111911635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.671469809999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0193758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.633000Z",
"spacegroup": 8
},
{
"id": "mp-17304",
"created_at": "2022-09-04T14:41:48.504305Z",
"structure_string": "Ba8 Ru6 O20\n1.0\n2.934969 -6.696688 0.000000\n2.934969 6.696688 0.000000\n0.000000 0.000000 13.302910\nBa Ru O\n8 6 20\ndirect\n0.965386 0.034614 0.639494 Ba\n0.034614 0.965386 0.360506 Ba\n0.534614 0.465386 0.139494 Ba\n0.465386 0.534614 0.860506 Ba\n0.259628 0.740372 0.613100 Ba\n0.740372 0.259628 0.386900 Ba\n0.240372 0.759628 0.113100 Ba\n0.759628 0.240372 0.886900 Ba\n0.624151 0.375849 0.649113 Ru\n0.375849 0.624151 0.350887 Ru\n0.875849 0.124151 0.149113 Ru\n0.124151 0.875849 0.850887 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.769427 0.230573 0.650315 O\n0.230573 0.769427 0.349685 O\n0.730573 0.269427 0.150315 O\n0.269427 0.730573 0.849685 O\n0.620762 0.840695 0.464785 O\n0.840695 0.620762 0.535215 O\n0.879238 0.659305 0.964785 O\n0.659305 0.879238 0.035215 O\n0.379238 0.159305 0.535215 O\n0.159305 0.379238 0.464785 O\n0.120762 0.340695 0.035215 O\n0.340695 0.120762 0.964785 O\n0.464808 0.535192 0.649861 O\n0.535192 0.464808 0.350139 O\n0.369346 0.130654 0.750000 O\n0.130654 0.369346 0.250000 O\n0.630654 0.869346 0.250000 O\n0.869346 0.630654 0.750000 O\n0.964808 0.035192 0.850139 O\n0.035192 0.964808 0.149861 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"O"
],
"chemical_system": "Ba-O-Ru",
"density": 6.4304155581650235,
"density_atomic": 0.06501876027633112,
"volume": 522.9259963662684,
"volume_molar": 9.26215869759093,
"formula_full": "Ba8 Ru6 O20",
"formula_reduced": "Ba4Ru3O10",
"formula_anonymous": "A3B4C10",
"energy": -247.82788563,
"energy_per_atom": -7.2890554597058825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.08788563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9963734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.128000Z",
"spacegroup": 64
}
]
}