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"structure_string": "Hf18 Re8 Si2\n1.0\n4.280187 -7.413502 0.000000\n4.280187 7.413502 0.000000\n0.000000 0.000000 8.699443\nHf Re Si\n18 8 2\ndirect\n0.195501 0.804499 0.453021 Hf\n0.195501 0.391002 0.453021 Hf\n0.608998 0.804499 0.453021 Hf\n0.804499 0.195501 0.546979 Hf\n0.804499 0.608998 0.546979 Hf\n0.391002 0.195501 0.546979 Hf\n0.804499 0.195501 0.953021 Hf\n0.804499 0.608998 0.953021 Hf\n0.391002 0.195501 0.953021 Hf\n0.195501 0.804499 0.046979 Hf\n0.195501 0.391002 0.046979 Hf\n0.608998 0.804499 0.046979 Hf\n0.539434 0.460566 0.250000 Hf\n0.539434 0.078867 0.250000 Hf\n0.921133 0.460566 0.250000 Hf\n0.460566 0.539434 0.750000 Hf\n0.460566 0.921133 0.750000 Hf\n0.078867 0.539434 0.750000 Hf\n0.890904 0.109096 0.250000 Re\n0.890904 0.781807 0.250000 Re\n0.218193 0.109096 0.250000 Re\n0.109096 0.890904 0.750000 Re\n0.109096 0.218193 0.750000 Re\n0.781807 0.890904 0.750000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Re",
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],
"chemical_system": "Hf-Re-Si",
"density": 14.312812827609218,
"density_atomic": 0.05071663561884554,
"volume": 552.0870944679859,
"volume_molar": 11.874093552377245,
"formula_full": "Hf18 Re8 Si2",
"formula_reduced": "Hf9Re4Si",
"formula_anonymous": "AB4C9",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"total_magnetization": 0.008176,
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"updated_at": "2021-11-28T01:35:49.545000Z",
"spacegroup": 194
},
{
"id": "mp-1193767",
"created_at": "2022-09-04T14:42:07.813473Z",
"structure_string": "Hf18 W8 S2\n1.0\n4.350273 -7.534894 0.000000\n4.350273 7.534894 0.000000\n0.000000 0.000000 8.590053\nHf W S\n18 8 2\ndirect\n0.196476 0.803524 0.448791 Hf\n0.196476 0.392953 0.448791 Hf\n0.607047 0.803524 0.448791 Hf\n0.803524 0.196476 0.551209 Hf\n0.803524 0.607047 0.551209 Hf\n0.392953 0.196476 0.551209 Hf\n0.803524 0.196476 0.948791 Hf\n0.803524 0.607047 0.948791 Hf\n0.392953 0.196476 0.948791 Hf\n0.196476 0.803524 0.051209 Hf\n0.196476 0.392953 0.051209 Hf\n0.607047 0.803524 0.051209 Hf\n0.541913 0.458087 0.250000 Hf\n0.541913 0.083827 0.250000 Hf\n0.916173 0.458087 0.250000 Hf\n0.458087 0.541913 0.750000 Hf\n0.458087 0.916173 0.750000 Hf\n0.083827 0.541913 0.750000 Hf\n0.889306 0.110694 0.250000 W\n0.889306 0.778612 0.250000 W\n0.221388 0.110694 0.250000 W\n0.110694 0.889306 0.750000 W\n0.110694 0.221388 0.750000 W\n0.778612 0.889306 0.750000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"W",
"S"
],
"chemical_system": "Hf-S-W",
"density": 13.999422606666325,
"density_atomic": 0.04972084872591707,
"volume": 563.1440475674133,
"volume_molar": 12.111902580739637,
"formula_full": "Hf18 W8 S2",
"formula_reduced": "Hf9W4S",
"formula_anonymous": "AB4C9",
"energy": -300.15110563,
"energy_per_atom": -10.719682343928572,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -299.14510563,
"band_gap": 0.0,
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"total_magnetization": 0.0207139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.502000Z",
"spacegroup": 194
}
]
}