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            "structure_string": "Zr6 F24\n1.0\n5.058202 5.998651 0.000000\n-5.058202 5.998651 0.000000\n0.000000 4.600973 6.346164\nZr F\n6 24\ndirect\n0.213877 0.786123 0.750000 Zr\n0.786123 0.213877 0.250000 Zr\n0.223103 0.365594 0.333182 Zr\n0.365594 0.223103 0.833182 Zr\n0.776897 0.634406 0.666818 Zr\n0.634406 0.776897 0.166818 Zr\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.603674 0.396326 0.750000 F\n0.396326 0.603674 0.250000 F\n0.402964 0.815873 0.423541 F\n0.815873 0.402964 0.923541 F\n0.597036 0.184127 0.576459 F\n0.184127 0.597036 0.076459 F\n0.172210 0.062089 0.544530 F\n0.062089 0.172210 0.044530 F\n0.827790 0.937911 0.455470 F\n0.937911 0.827790 0.955470 F\n0.741276 0.683465 0.394015 F\n0.683465 0.741276 0.894015 F\n0.258724 0.316535 0.605985 F\n0.316535 0.258724 0.105985 F\n0.502779 0.258830 0.282407 F\n0.258830 0.502779 0.782407 F\n0.497221 0.741170 0.717593 F\n0.741170 0.497221 0.217593 F\n0.725340 0.030562 0.147871 F\n0.030562 0.725340 0.647871 F\n0.274660 0.969438 0.852129 F\n0.969438 0.274660 0.352129 F\n",
            "nsites": 30,
            "nelements": 2,
            "elements": [
                "Zr",
                "F"
            ],
            "chemical_system": "F-Zr",
            "density": 4.326047819188342,
            "density_atomic": 0.07789869881053063,
            "volume": 385.11554696141457,
            "volume_molar": 7.730733442220096,
            "formula_full": "Zr6 F24",
            "formula_reduced": "ZrF4",
            "formula_anonymous": "AB4",
            "energy": -217.04507257,
            "energy_per_atom": -7.234835752333334,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -205.95707257,
            "band_gap": 4.6108,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0029144,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:34.908000Z",
            "spacegroup": 15
        }
    ]
}