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{
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{
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{
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{
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"id": "mp-570942",
"created_at": "2022-09-04T14:44:09.534237Z",
"structure_string": "La12 C12 Cl8\n1.0\n12.906242 0.000000 0.000000\n0.000000 6.991340 0.000000\n0.000000 1.984313 7.574234\nLa C Cl\n12 12 8\ndirect\n0.150199 0.136926 0.264340 La\n0.650199 0.363074 0.735660 La\n0.178756 0.868285 0.880997 La\n0.992269 0.624276 0.190393 La\n0.507731 0.124276 0.190393 La\n0.321244 0.368285 0.880997 La\n0.821244 0.131715 0.119003 La\n0.349801 0.636926 0.264340 La\n0.678756 0.631715 0.119003 La\n0.492269 0.875724 0.809607 La\n0.849801 0.863074 0.735660 La\n0.007731 0.375724 0.809607 La\n0.295836 0.023540 0.113907 C\n0.632039 0.025110 0.994786 C\n0.795836 0.476460 0.886093 C\n0.867961 0.525110 0.994786 C\n0.469962 0.528754 0.058731 C\n0.704164 0.976460 0.886093 C\n0.132039 0.474890 0.005214 C\n0.204164 0.523540 0.113907 C\n0.530038 0.471246 0.941269 C\n0.030038 0.028754 0.058731 C\n0.969962 0.971246 0.941269 C\n0.367961 0.974890 0.005214 C\n0.313837 0.768188 0.614310 Cl\n0.556980 0.737667 0.449855 Cl\n0.443020 0.262333 0.550145 Cl\n0.186163 0.268188 0.614310 Cl\n0.943020 0.237667 0.449855 Cl\n0.813837 0.731812 0.385690 Cl\n0.056980 0.762333 0.550145 Cl\n0.686163 0.231812 0.385690 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"C",
"Cl"
],
"chemical_system": "C-Cl-La",
"density": 5.089264136663916,
"density_atomic": 0.0468221156065687,
"volume": 683.4377213726477,
"volume_molar": 12.861744246249202,
"formula_full": "La12 C12 Cl8",
"formula_reduced": "La3C3Cl2",
"formula_anonymous": "A2B3C3",
"energy": -223.72584997,
"energy_per_atom": -6.9914328115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.81384997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.006000Z",
"spacegroup": 14
}
]
}