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"structure_string": "Yb1 Si2 Ru2\n1.0\n-2.111143 2.111143 4.715890\n2.111143 -2.111143 4.715890\n2.111143 2.111143 -4.715890\nYb Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.634358 0.634358 0.000000 Si\n0.365642 0.365642 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-Yb",
"density": 8.51963414984932,
"density_atomic": 0.05947179453835271,
"volume": 84.0734677473967,
"volume_molar": 10.12604513912286,
"formula_full": "Yb1 Si2 Ru2",
"formula_reduced": "Yb(SiRu)2",
"formula_anonymous": "AB2C2",
"energy": -34.83859207,
"energy_per_atom": -6.967718413999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.98059207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.473000Z",
"spacegroup": 139
},
{
"id": "mp-19953",
"created_at": "2022-09-04T14:39:46.491566Z",
"structure_string": "Zr2 Cu2 Si4\n1.0\n3.701889 0.000000 0.000000\n0.000000 3.701889 0.000000\n0.000000 0.000000 9.144661\nZr Cu Si\n2 2 4\ndirect\n0.500000 0.000000 0.265918 Zr\n0.000000 0.500000 0.734082 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.170363 Si\n0.500000 0.000000 0.829637 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Zr",
"density": 5.590178793112922,
"density_atomic": 0.06383745896213022,
"volume": 125.31827127934046,
"volume_molar": 9.433553368050669,
"formula_full": "Zr2 Cu2 Si4",
"formula_reduced": "ZrCuSi2",
"formula_anonymous": "ABC2",
"energy": -50.94270558,
"energy_per_atom": -6.3678381975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.22670558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.334000Z",
"spacegroup": 129
}
]
}