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"structure_string": "Gd4 As8 O22\n1.0\n2.684639 6.148042 0.000000\n-2.684639 6.148042 0.000000\n0.000000 1.926721 16.315045\nGd As O\n4 8 22\ndirect\n0.673324 0.119810 0.969160 Gd\n0.119810 0.673324 0.469160 Gd\n0.880190 0.326676 0.530840 Gd\n0.326676 0.880190 0.030840 Gd\n0.223734 0.651006 0.843006 As\n0.509173 0.136244 0.618817 As\n0.651006 0.223734 0.343006 As\n0.863756 0.490827 0.881183 As\n0.136244 0.509173 0.118817 As\n0.348994 0.776266 0.656994 As\n0.490827 0.863756 0.381183 As\n0.776266 0.348994 0.156994 As\n0.045435 0.093339 0.661163 O\n0.240912 0.380499 0.864216 O\n0.093339 0.045435 0.161163 O\n0.242727 0.302612 0.548633 O\n0.380499 0.240912 0.364216 O\n0.432343 0.588778 0.914849 O\n0.981328 0.207815 0.949201 O\n0.422472 0.577528 0.750000 O\n0.792185 0.018672 0.550799 O\n0.302612 0.242726 0.048633 O\n0.411222 0.567657 0.585151 O\n0.588778 0.432343 0.414849 O\n0.697388 0.757273 0.951367 O\n0.207815 0.981328 0.449201 O\n0.577528 0.422472 0.250000 O\n0.018672 0.792185 0.050799 O\n0.567657 0.411222 0.085151 O\n0.619501 0.759088 0.635784 O\n0.757273 0.697388 0.451367 O\n0.906661 0.954565 0.838837 O\n0.759088 0.619501 0.135784 O\n0.954565 0.906661 0.338837 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Gd",
"As",
"O"
],
"chemical_system": "As-Gd-O",
"density": 4.872636612285765,
"density_atomic": 0.0631303104113943,
"volume": 538.5685541293234,
"volume_molar": 9.539222476107248,
"formula_full": "Gd4 As8 O22",
"formula_reduced": "Gd2As4O11",
"formula_anonymous": "A2B4C11",
"energy": -283.04881999,
"energy_per_atom": -8.32496529382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.93481999,
"band_gap": 2.1943,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9924561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.822000Z",
"spacegroup": 15
},
{
"id": "mp-1221633",
"created_at": "2022-09-04T14:40:06.672437Z",
"structure_string": "Mn1 Al1 Fe1 Co1\n1.0\n0.000000 2.845705 2.845705\n2.845705 0.000000 2.845705\n2.845705 2.845705 0.000000\nMn Al Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Mn",
"Al",
"Fe",
"Co"
],
"chemical_system": "Al-Co-Fe-Mn",
"density": 7.086779598011405,
"density_atomic": 0.08678813679102598,
"volume": 46.08924846066756,
"volume_molar": 6.938898543818835,
"formula_full": "Mn1 Al1 Fe1 Co1",
"formula_reduced": "MnAlFeCo",
"formula_anonymous": "ABCD",
"energy": -29.50450158,
"energy_per_atom": -7.376125395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.50450158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9980984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.093000Z",
"spacegroup": 216
}
]
}