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"structure_string": "Zr12 Cu32\n1.0\n7.949874 0.000000 0.000000\n0.000000 8.229156 0.000000\n0.000000 0.000000 10.084491\nZr Cu\n12 32\ndirect\n0.562819 0.446718 0.360263 Zr\n0.062819 0.053282 0.139737 Zr\n0.437181 0.946718 0.639737 Zr\n0.937181 0.553282 0.860263 Zr\n0.437181 0.553282 0.639737 Zr\n0.937181 0.946718 0.860263 Zr\n0.562819 0.053282 0.360263 Zr\n0.062819 0.446718 0.139737 Zr\n0.961019 0.250000 0.453755 Zr\n0.461019 0.250000 0.046245 Zr\n0.038981 0.750000 0.546245 Zr\n0.538981 0.750000 0.953755 Zr\n0.879125 0.576771 0.340044 Cu\n0.379125 0.923229 0.159956 Cu\n0.120875 0.076771 0.659956 Cu\n0.620875 0.423229 0.840044 Cu\n0.120875 0.423229 0.659956 Cu\n0.620875 0.076771 0.840044 Cu\n0.879125 0.923229 0.340044 Cu\n0.379125 0.576771 0.159956 Cu\n0.699010 0.499081 0.093933 Cu\n0.199010 0.000919 0.406067 Cu\n0.300990 0.999081 0.906067 Cu\n0.800990 0.500919 0.593933 Cu\n0.300990 0.500919 0.906067 Cu\n0.800990 0.999081 0.593933 Cu\n0.699010 0.000919 0.093933 Cu\n0.199010 0.499081 0.406067 Cu\n0.784886 0.250000 0.226143 Cu\n0.284886 0.250000 0.273857 Cu\n0.215114 0.750000 0.773857 Cu\n0.715114 0.750000 0.726143 Cu\n0.616642 0.250000 0.597827 Cu\n0.116642 0.250000 0.902173 Cu\n0.383358 0.750000 0.402173 Cu\n0.883358 0.750000 0.097827 Cu\n0.869275 0.250000 0.734930 Cu\n0.369275 0.250000 0.765070 Cu\n0.130725 0.750000 0.265070 Cu\n0.630725 0.750000 0.234930 Cu\n0.822926 0.250000 0.983057 Cu\n0.322926 0.250000 0.516943 Cu\n0.177074 0.750000 0.016943 Cu\n0.677074 0.750000 0.483057 Cu\n",
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"elements": [
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],
"chemical_system": "Cu-Zr",
"density": 7.873512700216574,
"density_atomic": 0.06669344528414327,
"volume": 659.7349981327361,
"volume_molar": 9.029584143303804,
"formula_full": "Zr12 Cu32",
"formula_reduced": "Zr3Cu8",
"formula_anonymous": "A3B8",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.09836306,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.662000Z",
"spacegroup": 62
},
{
"id": "mp-34260",
"created_at": "2022-09-04T14:40:29.497538Z",
"structure_string": "Zr1 F4\n1.0\n4.231018 0.000000 0.000000\n0.000000 4.231018 0.000000\n0.000000 0.000000 19.585596\nZr F\n1 4\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.599344 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.000000 0.000000 0.400656 F\n",
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"elements": [
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],
"chemical_system": "F-Zr",
"density": 0.7919624286957293,
"density_atomic": 0.014260786121823278,
"volume": 350.611807602142,
"volume_molar": 42.228673149962745,
"formula_full": "Zr1 F4",
"formula_reduced": "ZrF4",
"formula_anonymous": "AB4",
"energy": -35.53896407,
"energy_per_atom": -7.107792814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.69096407,
"band_gap": 4.358900000000001,
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"total_magnetization": 0.0011875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.707000Z",
"spacegroup": 123
}
]
}