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"structure_string": "Cu1 Au1\n1.0\n2.864168 0.000000 0.000000\n0.000000 2.864168 0.000000\n0.000000 0.000000 3.661910\nCu Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cu",
"Au"
],
"chemical_system": "Au-Cu",
"density": 14.400352935760056,
"density_atomic": 0.06657717340524572,
"volume": 30.040326101354385,
"volume_molar": 9.045353612932907,
"formula_full": "Cu1 Au1",
"formula_reduced": "CuAu",
"formula_anonymous": "AB",
"energy": -7.46936366,
"energy_per_atom": -3.73468183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.46936366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.854000Z",
"spacegroup": 123
},
{
"id": "mp-1105309",
"created_at": "2022-09-04T14:41:12.692906Z",
"structure_string": "Ta10 Ge2 B4\n1.0\n-3.141453 3.141453 5.837041\n3.141453 -3.141453 5.837041\n3.141453 3.141453 -5.837041\nTa Ge B\n10 2 4\ndirect\n0.528406 0.697915 0.500000 Ta\n0.197915 0.028406 0.500000 Ta\n0.028406 0.528406 0.830491 Ta\n0.697915 0.197915 0.169509 Ta\n0.471594 0.302085 0.500000 Ta\n0.802085 0.971594 0.500000 Ta\n0.971594 0.471594 0.169509 Ta\n0.302085 0.802085 0.830491 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.878785 0.621215 0.500000 B\n0.121215 0.378785 0.500000 B\n0.378785 0.878785 0.257569 B\n0.621215 0.121215 0.742431 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"Ge",
"B"
],
"chemical_system": "B-Ge-Ta",
"density": 14.398966515040495,
"density_atomic": 0.0694394247552138,
"volume": 230.4166553280477,
"volume_molar": 8.67250957396192,
"formula_full": "Ta10 Ge2 B4",
"formula_reduced": "Ta5GeB2",
"formula_anonymous": "AB2C5",
"energy": -163.94036773,
"energy_per_atom": -10.246272983125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.94036773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.618000Z",
"spacegroup": 140
}
]
}