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{
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{
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{
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{
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{
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"structure_string": "Ce1 As12 Os4\n1.0\n-4.312739 4.312739 4.312739\n4.312739 -4.312739 4.312739\n4.312739 4.312739 -4.312739\nCe As Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.346456 0.197341 0.850885 As\n0.653544 0.802659 0.149115 As\n0.653544 0.504428 0.850885 As\n0.346456 0.495572 0.149115 As\n0.197341 0.850885 0.346456 As\n0.802659 0.149115 0.653544 As\n0.504428 0.850885 0.653544 As\n0.495572 0.149115 0.346456 As\n0.850885 0.346456 0.197341 As\n0.149115 0.653544 0.802659 As\n0.850885 0.653544 0.504428 As\n0.149115 0.346456 0.495572 As\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
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{
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{
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"structure_string": "Ac2 Ir1 Rh1\n1.0\n0.000000 3.718607 3.718607\n3.718607 0.000000 3.718607\n3.718607 3.718607 0.000000\nAc Ir Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Ir",
"Rh"
],
"chemical_system": "Ac-Ir-Rh",
"density": 12.095702475250162,
"density_atomic": 0.03889458555694671,
"volume": 102.84207795821558,
"volume_molar": 15.483236737881693,
"formula_full": "Ac2 Ir1 Rh1",
"formula_reduced": "Ac2IrRh",
"formula_anonymous": "ABC2",
"energy": -26.43812791,
"energy_per_atom": -6.6095319775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.43812791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.624000Z",
"spacegroup": 225
}
]
}