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{
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{
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"id": "mp-24144",
"created_at": "2022-09-04T14:43:03.682730Z",
"structure_string": "Na10 Sc2 H8 C8 O28\n1.0\n7.565862 0.000000 0.000000\n0.000000 7.565862 0.000000\n0.000000 0.000000 11.630554\nNa Sc H C O\n10 2 8 8 28\ndirect\n0.679947 0.819215 0.709037 Na\n0.320053 0.180785 0.709037 Na\n0.680785 0.820053 0.209037 Na\n0.180785 0.679947 0.290963 Na\n0.819215 0.320053 0.290963 Na\n0.820053 0.319215 0.790963 Na\n0.179947 0.680785 0.790963 Na\n0.319215 0.179947 0.209037 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.914656 0.560021 0.615343 H\n0.085344 0.439979 0.615343 H\n0.939979 0.585344 0.115343 H\n0.439979 0.914656 0.384657 H\n0.560021 0.085344 0.384657 H\n0.585344 0.060021 0.884657 H\n0.414656 0.939979 0.884657 H\n0.060021 0.414656 0.115343 H\n0.823340 0.719675 0.922917 C\n0.176660 0.280325 0.922917 C\n0.780325 0.676660 0.422917 C\n0.280325 0.823340 0.077083 C\n0.323340 0.780325 0.577083 C\n0.219675 0.323340 0.422917 C\n0.719675 0.176660 0.077083 C\n0.676660 0.219675 0.577083 C\n0.657904 0.252850 0.466175 O\n0.842096 0.752850 0.033825 O\n0.252850 0.342096 0.533825 O\n0.747150 0.657904 0.533825 O\n0.330808 0.406891 0.355219 O\n0.342096 0.747150 0.466175 O\n0.593109 0.330808 0.644781 O\n0.830808 0.093109 0.144781 O\n0.169192 0.906891 0.144781 O\n0.669192 0.593109 0.355219 O\n0.093109 0.169192 0.855219 O\n0.906891 0.830808 0.855219 O\n0.092984 0.231288 0.383943 O\n0.231288 0.907016 0.616057 O\n0.768712 0.092984 0.616057 O\n0.592984 0.268712 0.116057 O\n0.407016 0.731288 0.116057 O\n0.907016 0.768712 0.383943 O\n0.268712 0.407016 0.883943 O\n0.731288 0.592984 0.883943 O\n0.000000 0.500000 0.167248 O\n0.500000 0.000000 0.832752 O\n0.500000 0.000000 0.332752 O\n0.000000 0.500000 0.667248 O\n0.247150 0.842096 0.966175 O\n0.157904 0.247150 0.033825 O\n0.406891 0.669192 0.644781 O\n0.752850 0.157904 0.966175 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Sc",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-Sc",
"density": 2.1748002808089653,
"density_atomic": 0.08411448569053545,
"volume": 665.7592867657646,
"volume_molar": 7.159457387822571,
"formula_full": "Na10 Sc2 H8 C8 O28",
"formula_reduced": "Na5ScH4(C2O7)2",
"formula_anonymous": "AB4C4D5E14",
"energy": -381.80769101,
"energy_per_atom": -6.817994482321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.57169101,
"band_gap": 4.837,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.576000Z",
"spacegroup": 114
}
]
}