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{
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{
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"formula_reduced": "Ba2TlW2O7",
"formula_anonymous": "AB2C2D7",
"energy": -91.23033319,
"energy_per_atom": -7.602527765833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.54533319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0073137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.416000Z",
"spacegroup": 123
},
{
"id": "mp-1226239",
"created_at": "2022-09-04T14:40:55.386779Z",
"structure_string": "Cr2 Re2 O8\n1.0\n-0.000011 0.000025 2.909727\n4.632737 4.632748 0.000022\n-4.841534 4.841553 0.000059\nCr Re O\n2 2 8\ndirect\n0.499999 0.000000 0.500000 Cr\n0.500001 0.500000 0.000001 Cr\n0.000000 0.999999 0.000000 Re\n0.999999 0.500001 0.500000 Re\n0.499995 0.499999 0.294844 O\n0.499997 0.999998 0.794846 O\n0.500005 0.500002 0.705156 O\n0.500003 0.000001 0.205154 O\n0.999997 0.292145 0.000001 O\n0.999993 0.792147 0.500001 O\n0.000003 0.707854 0.999999 O\n0.000007 0.207853 0.499999 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Re",
"O"
],
"chemical_system": "Cr-O-Re",
"density": 7.689008121437258,
"density_atomic": 0.09193417995672436,
"volume": 130.52816706092,
"volume_molar": 6.550491626547131,
"formula_full": "Cr2 Re2 O8",
"formula_reduced": "CrReO4",
"formula_anonymous": "ABC4",
"energy": -108.90488027,
"energy_per_atom": -9.075406689166668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -99.41088027,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0002452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.875000Z",
"spacegroup": 65
}
]
}