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{
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"structure_string": "Yb2 F4\n1.0\n5.138937 0.000000 0.000000\n0.000000 5.138937 0.000000\n0.000000 0.000000 3.519132\nYb F\n2 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.307294 0.307294 0.000000 F\n0.692706 0.692706 0.000000 F\n0.192706 0.807294 0.500000 F\n0.807294 0.192706 0.500000 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"F"
],
"chemical_system": "F-Yb",
"density": 7.541455190850631,
"density_atomic": 0.06456083014848428,
"volume": 92.9356079561016,
"volume_molar": 9.32785521213033,
"formula_full": "Yb2 F4",
"formula_reduced": "YbF2",
"formula_anonymous": "AB2",
"energy": -37.52901553,
"energy_per_atom": -6.254835921666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.68101553,
"band_gap": 6.7331,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.057000Z",
"spacegroup": 136
},
{
"id": "mp-1002209",
"created_at": "2022-09-04T14:40:10.985352Z",
"structure_string": "Re1 N1\n1.0\n0.000000 2.311043 2.311043\n2.311043 0.000000 2.311043\n2.311043 2.311043 0.000000\nRe N\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "N-Re",
"density": 13.46755676825555,
"density_atomic": 0.08101695596230754,
"volume": 24.6861903936564,
"volume_molar": 7.4331856689379325,
"formula_full": "Re1 N1",
"formula_reduced": "ReN",
"formula_anonymous": "AB",
"energy": -20.14947616,
"energy_per_atom": -10.07473808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.78847616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.927000Z",
"spacegroup": 216
}
]
}