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"formation_energy_per_atom": null,
"energy_uncorrected": -130.93127549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.934000Z",
"spacegroup": 166
},
{
"id": "mp-22243",
"created_at": "2022-09-04T14:47:10.099611Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.930033 0.000000 0.000000\n0.000000 5.984328 0.000000\n0.000000 0.000000 10.446960\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993673 0.249999 0.271993 Ni\n0.506327 0.249999 0.771993 Ni\n0.006327 0.750000 0.728006 Ni\n0.493673 0.750000 0.228007 Ni\n0.064393 0.249999 0.593797 As\n0.435607 0.249999 0.093796 As\n0.935606 0.750000 0.406203 As\n0.564393 0.750000 0.906204 As\n0.781907 0.249999 0.096369 O\n0.218092 0.750000 0.903631 O\n0.718094 0.249999 0.596369 O\n0.281908 0.750000 0.403631 O\n0.704860 0.750000 0.057456 O\n0.295140 0.249999 0.942544 O\n0.204860 0.249999 0.442544 O\n0.795139 0.750000 0.557456 O\n0.227154 0.472132 0.669874 O\n0.727154 0.527867 0.830126 O\n0.772846 0.972133 0.330126 O\n0.272846 0.027867 0.169874 O\n0.772846 0.527867 0.330126 O\n0.272846 0.472132 0.169874 O\n0.227154 0.027867 0.669874 O\n0.727154 0.972133 0.830126 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"As",
"O"
],
"chemical_system": "As-Li-Ni-O",
"density": 4.408197751373217,
"density_atomic": 0.09084538798682253,
"volume": 308.2159768425614,
"volume_molar": 6.628999989381447,
"formula_full": "Li4 Ni4 As4 O16",
"formula_reduced": "LiNiAsO4",
"formula_anonymous": "ABCD4",
"energy": -179.39678226,
"energy_per_atom": -6.407027937857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.24078226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.051000Z",
"spacegroup": 62
}
]
}