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{
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{
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"structure_string": "Li2 Nb2 O4\n1.0\n1.469123 -2.544596 0.000000\n1.469123 2.544596 0.000000\n0.000000 0.000000 10.596158\nLi Nb O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.123279 O\n0.333333 0.666667 0.376721 O\n0.666667 0.333333 0.623279 O\n0.666667 0.333333 0.876721 O\n",
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{
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"id": "mp-505472",
"created_at": "2022-09-04T14:43:39.353058Z",
"structure_string": "Al3 Ni20 B6\n1.0\n0.000000 5.233101 5.233101\n5.233101 0.000000 5.233101\n5.233101 5.233101 0.000000\nAl Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.338213 0.661787 Ni\n0.000000 0.000000 0.661787 Ni\n0.661787 0.338213 0.000000 Ni\n0.000000 0.338213 0.000000 Ni\n0.338213 0.000000 0.661787 Ni\n0.338213 0.000000 0.000000 Ni\n0.661787 0.000000 0.000000 Ni\n0.338213 0.661787 0.000000 Ni\n0.661787 0.000000 0.338213 Ni\n0.000000 0.000000 0.338213 Ni\n0.000000 0.661787 0.000000 Ni\n0.000000 0.661787 0.338213 Ni\n0.617500 0.147499 0.617500 Ni\n0.382500 0.382500 0.852501 Ni\n0.852501 0.382500 0.382500 Ni\n0.382500 0.382500 0.382500 Ni\n0.147499 0.617500 0.617500 Ni\n0.617500 0.617500 0.617500 Ni\n0.617500 0.617500 0.147499 Ni\n0.382500 0.852501 0.382500 Ni\n0.726248 0.273752 0.726248 B\n0.726248 0.273752 0.273752 B\n0.273752 0.726248 0.726248 B\n0.273752 0.273752 0.726248 B\n0.726248 0.726248 0.273752 B\n0.273752 0.726248 0.273752 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Al",
"Ni",
"B"
],
"chemical_system": "Al-B-Ni",
"density": 7.645571089798828,
"density_atomic": 0.10117906268863018,
"volume": 286.620563873427,
"volume_molar": 5.951963380539132,
"formula_full": "Al3 Ni20 B6",
"formula_reduced": "Al3(Ni10B3)2",
"formula_anonymous": "A3B6C20",
"energy": -178.59949359,
"energy_per_atom": -6.15860322724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.59949359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0701104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.671000Z",
"spacegroup": 225
}
]
}