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{
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{
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{
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{
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"id": "mp-30185",
"created_at": "2022-09-04T14:48:13.633523Z",
"structure_string": "Ba2 Si46\n1.0\n10.273466 0.000000 0.000000\n0.000000 10.273466 0.000000\n0.000000 0.000000 10.273466\nBa Si\n2 46\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.684854 0.315146 0.684854 Si\n0.315146 0.684854 0.315146 Si\n0.684854 0.684854 0.315146 Si\n0.315146 0.315146 0.684854 Si\n0.315146 0.684854 0.684854 Si\n0.684854 0.315146 0.315146 Si\n0.315146 0.315146 0.315146 Si\n0.684854 0.684854 0.684854 Si\n0.184854 0.184854 0.815146 Si\n0.815146 0.815146 0.184854 Si\n0.184854 0.815146 0.184854 Si\n0.815146 0.184854 0.815146 Si\n0.815146 0.184854 0.184854 Si\n0.184854 0.815146 0.815146 Si\n0.815146 0.815146 0.815146 Si\n0.184854 0.184854 0.184854 Si\n0.616698 0.190265 0.500000 Si\n0.809735 0.500000 0.616698 Si\n0.500000 0.383302 0.809735 Si\n0.383302 0.809735 0.500000 Si\n0.190265 0.500000 0.383302 Si\n0.500000 0.616698 0.190265 Si\n0.616698 0.809735 0.500000 Si\n0.809735 0.500000 0.383302 Si\n0.383302 0.190265 0.500000 Si\n0.190265 0.500000 0.616698 Si\n0.500000 0.616698 0.809735 Si\n0.500000 0.383302 0.190265 Si\n0.116698 0.000000 0.690265 Si\n0.309735 0.116698 0.000000 Si\n0.000000 0.309735 0.883302 Si\n0.883302 0.000000 0.309735 Si\n0.690265 0.883302 0.000000 Si\n0.000000 0.690265 0.116698 Si\n0.116698 0.000000 0.309735 Si\n0.309735 0.883302 0.000000 Si\n0.883302 0.000000 0.690265 Si\n0.690265 0.116698 0.000000 Si\n0.000000 0.309735 0.116698 Si\n0.000000 0.690265 0.883302 Si\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 2.3991237601289974,
"density_atomic": 0.04426803793719775,
"volume": 1084.3037603811742,
"volume_molar": 13.603812232526547,
"formula_full": "Ba2 Si46",
"formula_reduced": "BaSi23",
"formula_anonymous": "AB23",
"energy": -248.23187232,
"energy_per_atom": -5.17149734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.49787232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.397000Z",
"spacegroup": 223
}
]
}