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{
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{
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"structure_string": "Yb46 Mg8 Cu14\n1.0\n5.040168 -8.729827 0.000000\n5.040168 8.729827 0.000000\n0.000000 0.000000 23.170394\nYb Mg Cu\n46 8 14\ndirect\n0.790615 0.209385 0.970334 Yb\n0.077054 0.538527 0.331794 Yb\n0.870081 0.129919 0.383801 Yb\n0.922946 0.461473 0.668206 Yb\n0.666667 0.333333 0.385348 Yb\n0.461473 0.538527 0.331794 Yb\n0.666667 0.333333 0.114652 Yb\n0.748219 0.874109 0.250000 Yb\n0.125891 0.251781 0.250000 Yb\n0.870081 0.740162 0.383801 Yb\n0.538527 0.077054 0.831794 Yb\n0.129919 0.259838 0.616199 Yb\n0.209385 0.418771 0.029666 Yb\n0.129919 0.870081 0.616199 Yb\n0.874109 0.125891 0.750000 Yb\n0.418771 0.209385 0.970334 Yb\n0.740162 0.870081 0.883801 Yb\n0.870081 0.740162 0.116199 Yb\n0.209385 0.418771 0.470334 Yb\n0.581229 0.790615 0.470334 Yb\n0.251781 0.125891 0.750000 Yb\n0.461473 0.922946 0.168206 Yb\n0.209385 0.790615 0.470334 Yb\n0.125891 0.874109 0.250000 Yb\n0.461473 0.538527 0.168206 Yb\n0.333333 0.666667 0.614652 Yb\n0.740162 0.870081 0.616199 Yb\n0.461473 0.922946 0.331794 Yb\n0.418771 0.209385 0.529666 Yb\n0.209385 0.790615 0.029666 Yb\n0.259838 0.129919 0.116199 Yb\n0.129919 0.870081 0.883801 Yb\n0.581229 0.790615 0.029666 Yb\n0.538527 0.077054 0.668206 Yb\n0.259838 0.129919 0.383801 Yb\n0.922946 0.461473 0.831794 Yb\n0.874109 0.748219 0.750000 Yb\n0.870081 0.129919 0.116199 Yb\n0.077054 0.538527 0.168206 Yb\n0.333333 0.666667 0.885348 Yb\n0.538527 0.461473 0.831794 Yb\n0.129919 0.259838 0.883801 Yb\n0.538527 0.461473 0.668206 Yb\n0.790615 0.209385 0.529666 Yb\n0.790615 0.581229 0.970334 Yb\n0.790615 0.581229 0.529666 Yb\n0.000000 0.000000 0.500000 Mg\n0.770317 0.229683 0.250000 Mg\n0.540635 0.770317 0.750000 Mg\n0.229683 0.770317 0.750000 Mg\n0.770317 0.540635 0.250000 Mg\n0.229683 0.459365 0.750000 Mg\n0.459365 0.229683 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.524659 0.475341 0.050778 Cu\n0.524659 0.475341 0.449222 Cu\n0.524659 0.049317 0.449222 Cu\n0.524659 0.049317 0.050778 Cu\n0.475341 0.524659 0.949222 Cu\n0.475341 0.950683 0.550778 Cu\n0.950683 0.475341 0.449222 Cu\n0.950683 0.475341 0.050778 Cu\n0.666667 0.333333 0.750000 Cu\n0.049317 0.524659 0.550778 Cu\n0.475341 0.950683 0.949222 Cu\n0.475341 0.524659 0.550778 Cu\n0.049317 0.524659 0.949222 Cu\n0.333333 0.666667 0.250000 Cu\n",
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"volume_molar": 18.057434746941055,
"formula_full": "Yb46 Mg8 Cu14",
"formula_reduced": "Yb23Mg4Cu7",
"formula_anonymous": "A4B7C23",
"energy": -150.11532463,
"energy_per_atom": -2.207578303382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.11532463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6499403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.943000Z",
"spacegroup": 194
},
{
"id": "mp-1186104",
"created_at": "2022-09-04T14:42:50.655496Z",
"structure_string": "Na6 Zr2\n1.0\n3.474052 -6.017234 0.000000\n3.474052 6.017234 0.000000\n0.000000 0.000000 5.597598\nNa Zr\n6 2\ndirect\n0.166582 0.333165 0.250000 Na\n0.666835 0.833418 0.250000 Na\n0.166582 0.833418 0.250000 Na\n0.833418 0.666835 0.750000 Na\n0.333165 0.166582 0.750000 Na\n0.833418 0.166582 0.750000 Na\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Zr"
],
"chemical_system": "Na-Zr",
"density": 2.273309388140944,
"density_atomic": 0.034184172399558524,
"volume": 234.02643499724792,
"volume_molar": 17.616751663930216,
"formula_full": "Na6 Zr2",
"formula_reduced": "Na3Zr",
"formula_anonymous": "AB3",
"energy": -18.8487586,
"energy_per_atom": -2.356094825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.8487586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2768393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.436000Z",
"spacegroup": 194
}
]
}