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"structure_string": "Hf18 Fe2 W8\n1.0\n0.000000 0.000000 -8.439685\n-4.357229 -7.544746 0.000000\n-4.357229 7.544746 0.000000\nHf Fe W\n18 2 8\ndirect\n0.559062 0.798833 0.597641 Hf\n0.559018 0.798814 0.201186 Hf\n0.559062 0.402359 0.201167 Hf\n0.440938 0.201167 0.402359 Hf\n0.440982 0.201186 0.798814 Hf\n0.440938 0.597641 0.798833 Hf\n0.059062 0.201167 0.402359 Hf\n0.059018 0.201186 0.798814 Hf\n0.059062 0.597641 0.798833 Hf\n0.940938 0.798833 0.597641 Hf\n0.940982 0.798814 0.201186 Hf\n0.940938 0.402359 0.201167 Hf\n0.750000 0.459962 0.919933 Hf\n0.750000 0.459962 0.540038 Hf\n0.750000 0.080067 0.540038 Hf\n0.250000 0.540038 0.080067 Hf\n0.250000 0.540038 0.459962 Hf\n0.250000 0.919933 0.459962 Hf\n0.750000 0.666695 0.333305 Fe\n0.250000 0.333305 0.666695 Fe\n0.750000 0.112247 0.224473 W\n0.750000 0.112244 0.887756 W\n0.750000 0.775527 0.887753 W\n0.250000 0.887753 0.775527 W\n0.250000 0.887756 0.112244 W\n0.250000 0.224473 0.112247 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 W\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Fe",
"W"
],
"chemical_system": "Fe-Hf-W",
"density": 14.349847907106062,
"density_atomic": 0.050459946912021755,
"volume": 554.8955501046946,
"volume_molar": 11.934496820814658,
"formula_full": "Hf18 Fe2 W8",
"formula_reduced": "Hf9FeW4",
"formula_anonymous": "AB4C9",
"energy": -302.94803647,
"energy_per_atom": -10.819572731071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.94803647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0186857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.629000Z",
"spacegroup": 194
},
{
"id": "mp-1078133",
"created_at": "2022-09-04T14:48:29.949021Z",
"structure_string": "U2 Re2 C3\n1.0\n1.521103 5.780893 0.000000\n-1.521103 5.780893 0.000000\n0.000000 1.464350 5.397462\nU Re C\n2 2 3\ndirect\n0.397577 0.397577 0.826622 U\n0.602423 0.602423 0.173378 U\n0.154800 0.154800 0.629604 Re\n0.845200 0.845200 0.370396 Re\n0.000000 0.000000 0.500000 C\n0.746419 0.746419 0.759899 C\n0.253581 0.253581 0.240101 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Re",
"C"
],
"chemical_system": "C-Re-U",
"density": 15.473042431296363,
"density_atomic": 0.073743695423356,
"volume": 94.92336883598824,
"volume_molar": 8.166312693481693,
"formula_full": "U2 Re2 C3",
"formula_reduced": "U2Re2C3",
"formula_anonymous": "A2B2C3",
"energy": -75.73198042,
"energy_per_atom": -10.818854345714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.73198042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.098000Z",
"spacegroup": 12
}
]
}