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{
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{
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{
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{
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{
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{
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"energy_uncorrected": -9.52112894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.099000Z",
"spacegroup": 225
},
{
"id": "mp-30888",
"created_at": "2022-09-04T14:40:04.884194Z",
"structure_string": "Zr2 Zn44\n1.0\n0.000000 7.081644 7.081644\n7.081644 0.000000 7.081644\n7.081644 7.081644 0.000000\nZr Zn\n2 44\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.389551 0.389551 0.110449 Zn\n0.139551 0.860449 0.860449 Zn\n0.860449 0.139551 0.139551 Zn\n0.139551 0.139551 0.860449 Zn\n0.139551 0.860449 0.139551 Zn\n0.860449 0.139551 0.860449 Zn\n0.110449 0.389551 0.110449 Zn\n0.110449 0.389551 0.389551 Zn\n0.389551 0.110449 0.110449 Zn\n0.389551 0.110449 0.389551 Zn\n0.860449 0.860449 0.139551 Zn\n0.110449 0.110449 0.389551 Zn\n0.944088 0.682599 0.429224 Zn\n0.305912 0.305912 0.567401 Zn\n0.567401 0.820776 0.305912 Zn\n0.305912 0.820776 0.305912 Zn\n0.820776 0.305912 0.567401 Zn\n0.820776 0.305912 0.305912 Zn\n0.567401 0.305912 0.305912 Zn\n0.429224 0.682599 0.944088 Zn\n0.944088 0.682599 0.944088 Zn\n0.682599 0.944088 0.429224 Zn\n0.944088 0.944088 0.429224 Zn\n0.682599 0.429224 0.944088 Zn\n0.429224 0.944088 0.682599 Zn\n0.944088 0.944088 0.682599 Zn\n0.944088 0.429224 0.944088 Zn\n0.567401 0.305912 0.820776 Zn\n0.305912 0.305912 0.820776 Zn\n0.305912 0.820776 0.567401 Zn\n0.305912 0.567401 0.820776 Zn\n0.820776 0.567401 0.305912 Zn\n0.305912 0.567401 0.305912 Zn\n0.429224 0.944088 0.944088 Zn\n0.682599 0.944088 0.944088 Zn\n0.944088 0.429224 0.682599 Zn\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 7.154862088977098,
"density_atomic": 0.06476279210214278,
"volume": 710.2843856307119,
"volume_molar": 9.29876641282232,
"formula_full": "Zr2 Zn44",
"formula_reduced": "ZrZn22",
"formula_anonymous": "AB22",
"energy": -75.74479803,
"energy_per_atom": -1.6466260441304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.74479803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.255000Z",
"spacegroup": 227
}
]
}