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{
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{
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"structure_string": "Er16 In6 Co2\n1.0\n5.149124 -8.918544 0.000000\n5.149124 8.918544 0.000000\n0.000000 0.000000 6.911038\nEr In Co\n16 6 2\ndirect\n0.534132 0.068264 0.791470 Er\n0.931736 0.465868 0.791470 Er\n0.534132 0.465868 0.791470 Er\n0.465868 0.931736 0.291470 Er\n0.068264 0.534132 0.291470 Er\n0.465868 0.534132 0.291470 Er\n0.821643 0.643286 0.500666 Er\n0.356714 0.178357 0.500666 Er\n0.821643 0.178357 0.500666 Er\n0.178357 0.356714 0.000666 Er\n0.643286 0.821643 0.000666 Er\n0.178357 0.821643 0.000666 Er\n0.666667 0.333333 0.182035 Er\n0.333333 0.666667 0.682035 Er\n0.000000 0.000000 0.779080 Er\n0.000000 0.000000 0.279080 Er\n0.836746 0.673493 0.036918 In\n0.326507 0.163254 0.036918 In\n0.836746 0.163254 0.036918 In\n0.163254 0.326507 0.536918 In\n0.673493 0.836746 0.536918 In\n0.163254 0.836746 0.536918 In\n0.666667 0.333333 0.569676 Co\n0.333333 0.666667 0.069676 Co\n",
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"chemical_system": "Ba-Ca-Mo-N",
"density": 4.640310677792296,
"density_atomic": 0.053472990961565006,
"volume": 1196.865910231233,
"volume_molar": 11.262023409778141,
"formula_full": "Ba12 Ca12 Mo8 N32",
"formula_reduced": "Ba3Ca3(MoN4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -471.75710996,
"energy_per_atom": -7.371204843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.20510996,
"band_gap": 2.2313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.520000Z",
"spacegroup": 19
}
]
}