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{
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{
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"chemical_system": "Al-Au-Hf",
"density": 13.698361966870792,
"density_atomic": 0.05505026383334984,
"volume": 72.66086883995588,
"volume_molar": 10.939349497452806,
"formula_full": "Hf1 Al1 Au2",
"formula_reduced": "HfAlAu2",
"formula_anonymous": "ABC2",
"energy": -22.25628547,
"energy_per_atom": -5.5640713675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.25628547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.743000Z",
"spacegroup": 225
},
{
"id": "mp-1193765",
"created_at": "2022-09-04T14:40:28.249503Z",
"structure_string": "Fe2 S8 Br8 N10\n1.0\n9.123034 3.318607 0.000000\n-9.123034 3.318607 0.000000\n0.000000 0.179053 12.576517\nFe S Br N\n2 8 8 10\ndirect\n0.950053 0.547746 0.805079 Fe\n0.547746 0.950053 0.305079 Fe\n0.260004 0.373641 0.107850 S\n0.373641 0.260004 0.607850 S\n0.610877 0.474091 0.095564 S\n0.474091 0.610877 0.595564 S\n0.364116 0.300118 0.277196 S\n0.300118 0.364116 0.777196 S\n0.214325 0.058662 0.098086 S\n0.058662 0.214325 0.598086 S\n0.141313 0.587741 0.936332 Br\n0.587741 0.141313 0.436332 Br\n0.106709 0.638577 0.640499 Br\n0.638577 0.106709 0.140499 Br\n0.608508 0.198626 0.812057 Br\n0.198626 0.608508 0.312057 Br\n0.933887 0.769150 0.833504 Br\n0.769150 0.933887 0.333504 Br\n0.719584 0.945854 0.914818 N\n0.945854 0.719584 0.414818 N\n0.502343 0.536645 0.061394 N\n0.536645 0.502343 0.561394 N\n0.602508 0.464775 0.225511 N\n0.464775 0.602508 0.725511 N\n0.222063 0.066801 0.227843 N\n0.066801 0.222063 0.727843 N\n0.121341 0.137942 0.063967 N\n0.137942 0.121341 0.563967 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Fe",
"S",
"Br",
"N"
],
"chemical_system": "Br-Fe-N-S",
"density": 2.5021866445106684,
"density_atomic": 0.03676821403708339,
"volume": 761.5273336844696,
"volume_molar": 16.37865998584059,
"formula_full": "Fe2 S8 Br8 N10",
"formula_reduced": "FeS4Br4N5",
"formula_anonymous": "AB4C4D5",
"energy": -138.37341469,
"energy_per_atom": -4.9419076675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.49141469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1681652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.904000Z",
"spacegroup": 9
}
]
}