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"updated_at": "2021-11-28T01:35:06.382000Z",
"spacegroup": 221
},
{
"id": "mp-778589",
"created_at": "2022-09-04T14:45:09.562907Z",
"structure_string": "Ba24 Ce12 O42\n1.0\n11.379336 0.000000 0.000000\n0.000000 7.866913 0.000000\n0.000000 0.423796 19.193173\nBa Ce O\n24 12 42\ndirect\n0.599133 0.163305 0.085761 Ba\n0.247834 0.025604 0.089119 Ba\n0.900867 0.663305 0.085761 Ba\n0.252166 0.525604 0.089119 Ba\n0.055764 0.301336 0.248851 Ba\n0.728093 0.468704 0.254145 Ba\n0.444236 0.801336 0.248851 Ba\n0.771907 0.968704 0.254145 Ba\n0.220770 0.983932 0.419682 Ba\n0.554841 0.167227 0.410151 Ba\n0.279230 0.483932 0.419682 Ba\n0.945159 0.667227 0.410151 Ba\n0.054841 0.332773 0.589849 Ba\n0.720770 0.516068 0.580318 Ba\n0.445159 0.832773 0.589849 Ba\n0.779230 0.016068 0.580318 Ba\n0.228093 0.031296 0.745855 Ba\n0.555764 0.198664 0.751149 Ba\n0.271907 0.531296 0.745855 Ba\n0.944236 0.698664 0.751149 Ba\n0.747834 0.474396 0.910881 Ba\n0.099133 0.336695 0.914239 Ba\n0.752166 0.974396 0.910881 Ba\n0.400867 0.836695 0.914239 Ba\n0.924748 0.173844 0.081286 Ce\n0.575252 0.673844 0.081286 Ce\n0.422448 0.310713 0.240843 Ce\n0.077552 0.810713 0.240843 Ce\n0.920238 0.177503 0.417056 Ce\n0.579762 0.677503 0.417056 Ce\n0.420238 0.322497 0.582944 Ce\n0.079762 0.822497 0.582944 Ce\n0.922448 0.189287 0.759157 Ce\n0.577552 0.689287 0.759157 Ce\n0.424748 0.326156 0.918714 Ce\n0.075252 0.826156 0.918714 Ce\n0.791542 0.213409 0.002393 O\n0.708458 0.713409 0.002393 O\n0.040919 0.388062 0.078085 O\n0.459081 0.888062 0.078085 O\n0.805693 0.235285 0.162574 O\n0.495096 0.448209 0.147928 O\n0.694307 0.735285 0.162574 O\n0.004904 0.948209 0.147928 O\n0.255710 0.245169 0.195673 O\n0.543631 0.100214 0.237591 O\n0.244290 0.745169 0.195673 O\n0.956369 0.600214 0.237591 O\n0.499054 0.470498 0.331490 O\n0.767544 0.216266 0.349906 O\n0.000946 0.970498 0.331490 O\n0.732456 0.716266 0.349906 O\n0.062778 0.355296 0.389932 O\n0.437222 0.855296 0.389932 O\n0.346425 0.189672 0.489474 O\n0.846425 0.310328 0.510526 O\n0.500000 0.500000 0.500000 O\n0.153575 0.689672 0.489474 O\n0.653575 0.810328 0.510526 O\n0.000000 0.000000 0.500000 O\n0.562778 0.144704 0.610068 O\n0.937222 0.644704 0.610068 O\n0.267544 0.283734 0.650094 O\n0.999054 0.029502 0.668510 O\n0.232456 0.783734 0.650094 O\n0.500946 0.529502 0.668510 O\n0.043631 0.399786 0.762409 O\n0.755710 0.254831 0.804327 O\n0.456369 0.899786 0.762409 O\n0.744290 0.754831 0.804327 O\n0.995096 0.051791 0.852072 O\n0.305693 0.264715 0.837426 O\n0.504904 0.551791 0.852072 O\n0.194307 0.764715 0.837426 O\n0.540919 0.111938 0.921915 O\n0.959081 0.611938 0.921915 O\n0.291542 0.286591 0.997607 O\n0.208458 0.786591 0.997607 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O",
"density": 5.459704521023581,
"density_atomic": 0.04539693752321167,
"volume": 1718.1775744259892,
"volume_molar": 13.265522056241903,
"formula_full": "Ba24 Ce12 O42",
"formula_reduced": "Ba4Ce2O7",
"formula_anonymous": "A2B4C7",
"energy": -568.4973555900001,
"energy_per_atom": -7.288427635769232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.64335559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2419975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.159000Z",
"spacegroup": 14
}
]
}