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{
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"formula_full": "Ca1 Mg6 Si1 O8",
"formula_reduced": "CaMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.13108314,
"energy_per_atom": -6.25819269625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.63508314,
"band_gap": 0.4968000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.494000Z",
"spacegroup": 123
},
{
"id": "mp-652399",
"created_at": "2022-09-04T14:42:21.032837Z",
"structure_string": "Li3 Fe18 Ge18\n1.0\n4.350482 -7.535256 0.000000\n4.350482 7.535256 0.000000\n0.000000 0.000000 7.992789\nLi Fe Ge\n3 18 18\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.000000 Li\n0.333333 0.666667 0.000000 Li\n0.166859 0.333717 0.248250 Fe\n0.833141 0.666283 0.751750 Fe\n0.666283 0.833141 0.751750 Fe\n0.833141 0.666283 0.248250 Fe\n0.333717 0.166859 0.751750 Fe\n0.500000 0.000000 0.252946 Fe\n0.333717 0.166859 0.248250 Fe\n0.166859 0.833141 0.248250 Fe\n0.833141 0.166859 0.751750 Fe\n0.500000 0.500000 0.747054 Fe\n0.166859 0.333717 0.751750 Fe\n0.666283 0.833141 0.248250 Fe\n0.000000 0.500000 0.747054 Fe\n0.833141 0.166859 0.248250 Fe\n0.166859 0.833141 0.751750 Fe\n0.500000 0.500000 0.252946 Fe\n0.500000 0.000000 0.747054 Fe\n0.000000 0.500000 0.252946 Fe\n0.333333 0.666667 0.336971 Ge\n0.666667 0.333333 0.336971 Ge\n0.000000 0.671350 0.500000 Ge\n0.661439 0.661439 0.000000 Ge\n0.666667 0.333333 0.663029 Ge\n0.328650 0.328650 0.500000 Ge\n0.333333 0.666667 0.663029 Ge\n0.000000 0.328650 0.500000 Ge\n0.671350 0.000000 0.500000 Ge\n0.000000 0.661439 0.000000 Ge\n0.000000 0.000000 0.161876 Ge\n0.338561 0.000000 0.000000 Ge\n0.338561 0.338561 0.000000 Ge\n0.661439 0.000000 0.000000 Ge\n0.000000 0.000000 0.838124 Ge\n0.671350 0.671350 0.500000 Ge\n0.000000 0.338561 0.000000 Ge\n0.328650 0.000000 0.500000 Ge\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Li",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Li",
"density": 7.394401617836445,
"density_atomic": 0.07442192092336823,
"volume": 524.0391475538241,
"volume_molar": 8.091891052101381,
"formula_full": "Li3 Fe18 Ge18",
"formula_reduced": "Li(FeGe)6",
"formula_anonymous": "AB6C6",
"energy": -248.79835139,
"energy_per_atom": -6.379444907435897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.79835139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.1195009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.582000Z",
"spacegroup": 191
}
]
}