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{
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{
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{
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{
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{
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{
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"energy_uncorrected": -14.78297889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.376000Z",
"spacegroup": 123
},
{
"id": "mp-770465",
"created_at": "2022-09-04T14:47:29.990138Z",
"structure_string": "Ba8 Ce4 O14\n1.0\n3.104142 -7.120828 0.000000\n3.104142 7.120828 0.000000\n0.000000 0.000000 12.261844\nBa Ce O\n8 4 14\ndirect\n0.628702 0.937357 0.880292 Ba\n0.562643 0.871298 0.380292 Ba\n0.937357 0.628702 0.880292 Ba\n0.128702 0.437357 0.619708 Ba\n0.871298 0.562643 0.380292 Ba\n0.062643 0.371298 0.119708 Ba\n0.437357 0.128702 0.619708 Ba\n0.371298 0.062643 0.119708 Ba\n0.768687 0.768687 0.630869 Ce\n0.731313 0.731313 0.130869 Ce\n0.268687 0.268687 0.869131 Ce\n0.231313 0.231313 0.369131 Ce\n0.596487 0.920117 0.617728 O\n0.579883 0.903513 0.117728 O\n0.000000 0.000000 0.000000 O\n0.901400 0.901400 0.289498 O\n0.096487 0.420117 0.882272 O\n0.920117 0.596487 0.617728 O\n0.079883 0.403513 0.382272 O\n0.903513 0.579883 0.117728 O\n0.598600 0.598600 0.789498 O\n0.500000 0.500000 0.500000 O\n0.401400 0.401400 0.210502 O\n0.420117 0.096487 0.882272 O\n0.403513 0.079883 0.382272 O\n0.098600 0.098600 0.710502 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O",
"density": 5.768435926529657,
"density_atomic": 0.04796401057144047,
"volume": 542.0731021079657,
"volume_molar": 12.555540473477006,
"formula_full": "Ba8 Ce4 O14",
"formula_reduced": "Ba4Ce2O7",
"formula_anonymous": "A2B4C7",
"energy": -190.8056212,
"energy_per_atom": -7.338677738461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.1876212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.885000Z",
"spacegroup": 64
}
]
}