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"formula_reduced": "ZrAu4",
"formula_anonymous": "AB4",
"energy": -94.84922925,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.84922925,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0210064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.759000Z",
"spacegroup": 62
},
{
"id": "mp-1172826",
"created_at": "2022-09-04T14:47:42.850169Z",
"structure_string": "Zr4 Au16\n1.0\n5.052314 0.000000 0.000000\n0.000000 5.298266 0.000000\n0.000000 0.000000 15.005513\nZr Au\n4 16\ndirect\n0.750000 0.733004 0.883318 Zr\n0.250000 0.766996 0.383318 Zr\n0.750000 0.233004 0.616682 Zr\n0.250000 0.266996 0.116682 Zr\n0.250000 0.365492 0.726751 Au\n0.750000 0.134508 0.226751 Au\n0.250000 0.460540 0.540968 Au\n0.250000 0.457548 0.928744 Au\n0.250000 0.865492 0.773249 Au\n0.750000 0.039460 0.040968 Au\n0.250000 0.960540 0.959032 Au\n0.750000 0.542452 0.071256 Au\n0.250000 0.957548 0.571256 Au\n0.750000 0.233959 0.806880 Au\n0.250000 0.766041 0.193120 Au\n0.750000 0.634508 0.273249 Au\n0.750000 0.042452 0.428744 Au\n0.250000 0.266041 0.306880 Au\n0.750000 0.539460 0.459032 Au\n0.750000 0.733959 0.693120 Au\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"Au"
],
"chemical_system": "Au-Zr",
"density": 14.536760162422327,
"density_atomic": 0.04979148234982894,
"volume": 401.67512707258675,
"volume_molar": 12.094720775110021,
"formula_full": "Zr4 Au16",
"formula_reduced": "ZrAu4",
"formula_anonymous": "AB4",
"energy": -90.99163979,
"energy_per_atom": -4.5495819895,
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"energy_uncorrected": -90.99163979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.120000Z",
"spacegroup": 62
}
]
}