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"formula_full": "Na1 Mg14 B1 O15",
"formula_reduced": "NaMg14BO15",
"formula_anonymous": "ABC14D15",
"energy": -188.06316679,
"energy_per_atom": -6.066553767419355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.75816679,
"band_gap": 3.7638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.934000Z",
"spacegroup": 25
},
{
"id": "mp-1096927",
"created_at": "2022-09-04T14:42:03.090120Z",
"structure_string": "Cs1 Ca1 Cl3\n1.0\n5.461911 -0.000324 -0.003548\n0.002582 5.462037 0.002731\n0.000571 -0.000279 5.464458\nCs Ca Cl\n1 1 3\ndirect\n0.000654 0.006929 0.002447 Cs\n0.499482 0.511965 0.500546 Ca\n0.999604 0.515483 0.506684 Cl\n0.497665 0.012511 0.499302 Cl\n0.502594 0.513114 0.001022 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"Cl"
],
"chemical_system": "Ca-Cl-Cs",
"density": 2.8453758182718136,
"density_atomic": 0.03067069394949816,
"volume": 163.02206947886197,
"volume_molar": 19.634836987764135,
"formula_full": "Cs1 Ca1 Cl3",
"formula_reduced": "CsCaCl3",
"formula_anonymous": "ABC3",
"energy": -21.65690194,
"energy_per_atom": -4.331380388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.81490194,
"band_gap": 5.3473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.107000Z",
"spacegroup": 99
}
]
}