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"created_at": "2022-09-04T14:44:14.476415Z",
"structure_string": "Zr18 Re8 P2\n1.0\n4.298796 -7.445733 0.000000\n4.298796 7.445733 0.000000\n0.000000 0.000000 8.801637\nZr Re P\n18 8 2\ndirect\n0.197912 0.802088 0.451788 Zr\n0.197912 0.395824 0.451788 Zr\n0.604176 0.802088 0.451788 Zr\n0.802088 0.197912 0.548212 Zr\n0.802088 0.604176 0.548212 Zr\n0.395824 0.197912 0.548212 Zr\n0.802088 0.197912 0.951788 Zr\n0.802088 0.604176 0.951788 Zr\n0.395824 0.197912 0.951788 Zr\n0.197912 0.802088 0.048212 Zr\n0.197912 0.395824 0.048212 Zr\n0.604176 0.802088 0.048212 Zr\n0.536307 0.463693 0.250000 Zr\n0.536307 0.072614 0.250000 Zr\n0.927386 0.463693 0.250000 Zr\n0.463693 0.536307 0.750000 Zr\n0.463693 0.927386 0.750000 Zr\n0.072614 0.536307 0.750000 Zr\n0.893172 0.106828 0.250000 Re\n0.893172 0.786344 0.250000 Re\n0.213656 0.106828 0.250000 Re\n0.106828 0.893172 0.750000 Re\n0.106828 0.213656 0.750000 Re\n0.786344 0.893172 0.750000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Re",
"P"
],
"chemical_system": "P-Re-Zr",
"density": 9.412103717637649,
"density_atomic": 0.04969472454859213,
"volume": 563.4400885474522,
"volume_molar": 12.118269725212935,
"formula_full": "Zr18 Re8 P2",
"formula_reduced": "Zr9Re4P",
"formula_anonymous": "AB4C9",
"energy": -275.66771474,
"energy_per_atom": -9.845275526428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.66771474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.844635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.511000Z",
"spacegroup": 194
}
]
}