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"density_atomic": 0.07374258424465886,
"volume": 433.94193908138965,
"volume_molar": 8.166435746298355,
"formula_full": "Zr6 Al7 Cu16 H3",
"formula_reduced": "Zr6Al7Cu16H3",
"formula_anonymous": "A3B6C7D16",
"energy": -165.19109323,
"energy_per_atom": -5.1622216634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.65409323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.01019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.237000Z",
"spacegroup": 44
},
{
"id": "mp-505576",
"created_at": "2022-09-04T14:44:17.810677Z",
"structure_string": "Zr6 Al7 Cu16 H9\n1.0\n0.000000 6.051695 6.051695\n6.051695 0.000000 6.051695\n6.051695 6.051695 0.000000\nZr Al Cu H\n6 7 16 9\ndirect\n0.200355 0.799645 0.200355 Zr\n0.200355 0.799645 0.799645 Zr\n0.799645 0.200355 0.200355 Zr\n0.799645 0.799645 0.200355 Zr\n0.200355 0.200355 0.799645 Zr\n0.799645 0.200355 0.799645 Zr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.175316 0.175316 0.175316 Cu\n0.525949 0.824684 0.824684 Cu\n0.824684 0.525949 0.824684 Cu\n0.824684 0.824684 0.525949 Cu\n0.175316 0.474051 0.175316 Cu\n0.175316 0.175316 0.474051 Cu\n0.474051 0.175316 0.175316 Cu\n0.824684 0.824684 0.824684 Cu\n0.380712 0.380712 0.380712 Cu\n0.142136 0.619288 0.619288 Cu\n0.619288 0.142136 0.619288 Cu\n0.619288 0.619288 0.142136 Cu\n0.380712 0.857864 0.380712 Cu\n0.380712 0.380712 0.857864 Cu\n0.857864 0.380712 0.380712 Cu\n0.619288 0.619288 0.619288 Cu\n0.000000 0.000000 0.000000 H\n0.093674 0.093674 0.093674 H\n0.281023 0.906326 0.906326 H\n0.906326 0.281023 0.906326 H\n0.906326 0.906326 0.281023 H\n0.093674 0.718977 0.093674 H\n0.093674 0.093674 0.718977 H\n0.718977 0.093674 0.093674 H\n0.906326 0.906326 0.906326 H\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Zr",
"Al",
"Cu",
"H"
],
"chemical_system": "Al-Cu-H-Zr",
"density": 6.600842791777815,
"density_atomic": 0.08572796318045413,
"volume": 443.26260172554703,
"volume_molar": 7.024709950618587,
"formula_full": "Zr6 Al7 Cu16 H9",
"formula_reduced": "Zr6Al7Cu16H9",
"formula_anonymous": "A6B7C9D16",
"energy": -187.06468699,
"energy_per_atom": -4.922754920789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.45368699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.691000Z",
"spacegroup": 225
}
]
}