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"density_atomic": 0.057427063988888645,
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"volume_molar": 10.48659001819282,
"formula_full": "Zr6 Zn2 N2",
"formula_reduced": "Zr3ZnN",
"formula_anonymous": "ABC3",
"energy": -80.07242708,
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"energy_above_hull": null,
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"energy_uncorrected": -79.35042708,
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"updated_at": "2021-11-28T01:38:15.723000Z",
"spacegroup": 63
},
{
"id": "mp-1206842",
"created_at": "2022-09-04T14:39:14.070086Z",
"structure_string": "Zr3 Zn1 F6\n1.0\n-2.810693 -4.834460 -2.553717\n-2.652813 4.823199 1.194359\n-2.262115 -5.674992 -14.864666\nZr Zn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Zn\n0.902866 0.342146 0.877421 F\n0.097134 0.657854 0.122579 F\n0.946056 0.950705 0.629007 F\n0.053944 0.049295 0.370993 F\n0.543077 0.635369 0.880751 F\n0.456923 0.364631 0.119249 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Zn",
"F"
],
"chemical_system": "F-Zn-Zr",
"density": 2.3521430998875688,
"density_atomic": 0.03126424718004101,
"volume": 319.8541753592572,
"volume_molar": 19.26206866687171,
"formula_full": "Zr3 Zn1 F6",
"formula_reduced": "Zr3ZnF6",
"formula_anonymous": "AB3C6",
"energy": -61.37023143,
"energy_per_atom": -6.1370231429999995,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:34:37.983000Z",
"spacegroup": 2
},
{
"id": "mp-1192282",
"created_at": "2022-09-04T14:41:27.499394Z",
"structure_string": "Zr12 Zn4 Cu8\n1.0\n0.000000 5.980928 5.980928\n5.980928 0.000000 5.980928\n5.980928 5.980928 0.000000\nZr Zn Cu\n12 4 8\ndirect\n0.802934 0.802934 0.197066 Zr\n0.197066 0.197066 0.802934 Zr\n0.802934 0.197066 0.802934 Zr\n0.197066 0.802934 0.197066 Zr\n0.197066 0.802934 0.802934 Zr\n0.802934 0.197066 0.197066 Zr\n0.447066 0.447066 0.052934 Zr\n0.052934 0.052934 0.447066 Zr\n0.447066 0.052934 0.447066 Zr\n0.052934 0.447066 0.052934 Zr\n0.052934 0.447066 0.447066 Zr\n0.447066 0.052934 0.052934 Zr\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.745267 0.418244 0.418244 Cu\n0.418244 0.745267 0.418244 Cu\n0.418244 0.418244 0.745267 Cu\n0.418244 0.418244 0.418244 Cu\n0.504733 0.831756 0.831756 Cu\n0.831756 0.504733 0.831756 Cu\n0.831756 0.831756 0.504733 Cu\n0.831756 0.831756 0.831756 Cu\n",
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"elements": [
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"Cu"
],
"chemical_system": "Cu-Zn-Zr",
"density": 7.23636536827667,
"density_atomic": 0.05608871923549126,
"volume": 427.8935288080802,
"volume_molar": 10.736812753230724,
"formula_full": "Zr12 Zn4 Cu8",
"formula_reduced": "Zr3ZnCu2",
"formula_anonymous": "AB2C3",
"energy": -144.14826667,
"energy_per_atom": -6.006177777916666,
"energy_above_hull": null,
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"energy_uncorrected": -144.14826667,
"band_gap": 0.0,
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"total_magnetization": 0.0055613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.520000Z",
"spacegroup": 227
}
]
}