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{
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"structure_string": "Zr12 Cr12 Ge24\n1.0\n8.207170 0.000000 0.000000\n0.000000 9.365307 0.000000\n0.000000 0.000000 10.115777\nZr Cr Ge\n12 12 24\ndirect\n0.745183 0.828759 0.047118 Zr\n0.745183 0.171241 0.952882 Zr\n0.254817 0.671241 0.547118 Zr\n0.254817 0.328759 0.452882 Zr\n0.254817 0.171241 0.952882 Zr\n0.254817 0.828759 0.047118 Zr\n0.745183 0.328759 0.452882 Zr\n0.745183 0.671241 0.547118 Zr\n0.500000 0.833803 0.320553 Zr\n0.500000 0.166197 0.679447 Zr\n0.500000 0.666197 0.820553 Zr\n0.500000 0.333803 0.179447 Zr\n0.749614 0.582692 0.244868 Cr\n0.749614 0.417308 0.755132 Cr\n0.250386 0.917308 0.744868 Cr\n0.250386 0.082692 0.255132 Cr\n0.250386 0.417308 0.755132 Cr\n0.250386 0.582692 0.244868 Cr\n0.749614 0.082692 0.255132 Cr\n0.749614 0.917308 0.744868 Cr\n0.745439 0.000000 0.500000 Cr\n0.254561 0.500000 0.000000 Cr\n0.254561 0.000000 0.500000 Cr\n0.745439 0.500000 0.000000 Cr\n0.842807 0.831966 0.317749 Ge\n0.842807 0.168034 0.682251 Ge\n0.157193 0.668034 0.817749 Ge\n0.157193 0.331966 0.182251 Ge\n0.157193 0.168034 0.682251 Ge\n0.157193 0.831966 0.317749 Ge\n0.842807 0.331966 0.182251 Ge\n0.842807 0.668034 0.817749 Ge\n0.500000 0.541349 0.377948 Ge\n0.500000 0.458651 0.622052 Ge\n0.500000 0.958651 0.877948 Ge\n0.500000 0.041349 0.122052 Ge\n0.000000 0.544795 0.376226 Ge\n0.000000 0.455205 0.623774 Ge\n0.000000 0.955205 0.876226 Ge\n0.000000 0.044795 0.123774 Ge\n0.500000 0.631637 0.101666 Ge\n0.500000 0.368363 0.898334 Ge\n0.500000 0.868363 0.601666 Ge\n0.500000 0.131637 0.398334 Ge\n0.000000 0.625013 0.095561 Ge\n0.000000 0.374987 0.904439 Ge\n0.000000 0.874987 0.595561 Ge\n0.000000 0.125013 0.404439 Ge\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Zr",
"density": 7.393696457992616,
"density_atomic": 0.06173430209851872,
"volume": 777.5255954687748,
"volume_molar": 9.754934542532874,
"formula_full": "Zr12 Cr12 Ge24",
"formula_reduced": "ZrCrGe2",
"formula_anonymous": "ABC2",
"energy": -351.81823707,
"energy_per_atom": -7.3295466056250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.81823707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0154909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.044000Z",
"spacegroup": 55
},
{
"id": "mp-631429",
"created_at": "2022-09-04T14:46:57.743683Z",
"structure_string": "Zr1 Cr1 Fe1\n1.0\n0.000000 2.927601 2.927601\n2.927601 0.000000 2.927601\n2.927601 2.927601 0.000000\nZr Cr Fe\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Cr\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Zr",
"density": 6.586862045228424,
"density_atomic": 0.05977995703431961,
"volume": 50.18404409822013,
"volume_molar": 10.07384591551763,
"formula_full": "Zr1 Cr1 Fe1",
"formula_reduced": "ZrCrFe",
"formula_anonymous": "ABC",
"energy": -24.47156502,
"energy_per_atom": -8.15718834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.47156502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5976135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.547000Z",
"spacegroup": 216
}
]
}