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{
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{
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"id": "mp-1192291",
"created_at": "2022-09-04T14:39:08.578274Z",
"structure_string": "Gd4 B16 Ru4\n1.0\n3.578138 0.000000 0.000000\n0.000000 5.983704 0.000000\n0.000000 0.000000 11.571416\nGd B Ru\n4 16 4\ndirect\n0.000000 0.629718 0.350364 Gd\n0.000000 0.370282 0.649636 Gd\n0.000000 0.129718 0.149636 Gd\n0.000000 0.870282 0.850364 Gd\n0.500000 0.789080 0.185107 B\n0.500000 0.210920 0.814893 B\n0.500000 0.289080 0.314893 B\n0.500000 0.710920 0.685107 B\n0.500000 0.862961 0.030671 B\n0.500000 0.137039 0.969329 B\n0.500000 0.362961 0.469329 B\n0.500000 0.637039 0.530671 B\n0.500000 0.888888 0.453495 B\n0.500000 0.111112 0.546505 B\n0.500000 0.388888 0.046505 B\n0.500000 0.611112 0.953495 B\n0.500000 0.978122 0.308845 B\n0.500000 0.021878 0.691155 B\n0.500000 0.478122 0.191155 B\n0.500000 0.521878 0.808845 B\n0.000000 0.640311 0.092286 Ru\n0.000000 0.359689 0.907714 Ru\n0.000000 0.140311 0.407714 Ru\n0.000000 0.859689 0.592286 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"B",
"Ru"
],
"chemical_system": "B-Gd-Ru",
"density": 8.084904399420072,
"density_atomic": 0.09687183949266484,
"volume": 247.75001822709567,
"volume_molar": 6.216606179400566,
"formula_full": "Gd4 B16 Ru4",
"formula_reduced": "GdB4Ru",
"formula_anonymous": "ABC4",
"energy": -214.89329858,
"energy_per_atom": -8.953887440833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.89329858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.7802081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.936000Z",
"spacegroup": 55
},
{
"id": "mp-1180139",
"created_at": "2022-09-04T14:39:08.908380Z",
"structure_string": "Mn2 C8 Br6 N2\n1.0\n6.239205 0.000000 0.000000\n0.000000 8.406568 0.000000\n0.000000 3.597083 7.912470\nMn C Br N\n2 8 6 2\ndirect\n0.003195 0.000257 0.999886 Mn\n0.503195 0.999743 0.000114 Mn\n0.758900 0.185713 0.395197 C\n0.784896 0.449662 0.168025 C\n0.769265 0.338204 0.461492 C\n0.258900 0.814287 0.604803 C\n0.284896 0.550338 0.831975 C\n0.269265 0.661796 0.538508 C\n0.902865 0.345648 0.316391 C\n0.402865 0.654352 0.683609 C\n0.253787 0.164473 0.752754 Br\n0.253332 0.099067 0.170649 Br\n0.253673 0.734547 0.069051 Br\n0.753787 0.835527 0.247246 Br\n0.753332 0.900933 0.829351 Br\n0.753673 0.265453 0.930949 Br\n0.635888 0.359408 0.301562 N\n0.135888 0.640592 0.698438 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Mn-N",
"density": 2.854444389151276,
"density_atomic": 0.043372298997750296,
"volume": 415.01143393237356,
"volume_molar": 13.884762623056632,
"formula_full": "Mn2 C8 Br6 N2",
"formula_reduced": "MnC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -100.19116548,
"energy_per_atom": -5.5661758599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.26516548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.976829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.014000Z",
"spacegroup": 4
}
]
}