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"id": "mp-18943",
"created_at": "2022-09-04T14:42:50.217456Z",
"structure_string": "Ba2 Ni2 O4\n1.0\n2.910809 -4.661914 0.000000\n2.910809 4.661914 0.000000\n0.000000 0.000000 4.781574\nBa Ni O\n2 2 4\ndirect\n0.653791 0.346209 0.750000 Ba\n0.346209 0.653791 0.250000 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.138162 0.300746 0.750000 O\n0.861838 0.699254 0.250000 O\n0.699254 0.861838 0.750000 O\n0.300746 0.138162 0.250000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O",
"density": 5.835413919923742,
"density_atomic": 0.06164688593028721,
"volume": 129.77135631873966,
"volume_molar": 9.76876717959457,
"formula_full": "Ba2 Ni2 O4",
"formula_reduced": "BaNiO2",
"formula_anonymous": "ABC2",
"energy": -50.42080824,
"energy_per_atom": -6.30260103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.59080824,
"band_gap": 2.0426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.836000Z",
"spacegroup": 63
}
]
}