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{
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"structure_string": "Hg1\n1.0\n0.000000 2.535410 2.535410\n2.535410 0.000000 2.535410\n2.535410 2.535410 0.000000\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 10.218420805720436,
"density_atomic": 0.030677884469927155,
"volume": 32.596771820438846,
"volume_molar": 19.63023482242842,
"formula_full": "Hg1",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -0.29137629,
"energy_per_atom": -0.29137629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.29137629,
"band_gap": 0.3447,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.923000Z",
"spacegroup": 225
},
{
"id": "mp-761897",
"created_at": "2022-09-04T14:43:33.467623Z",
"structure_string": "Li6 Cu6 F18\n1.0\n2.528453 -4.379410 0.000000\n2.528453 4.379410 0.000000\n0.000000 0.000000 14.611702\nLi Cu F\n6 6 18\ndirect\n0.117096 0.058548 0.583333 Li\n0.941452 0.882904 0.250000 Li\n0.058548 0.941452 0.416667 Li\n0.941452 0.058548 0.916667 Li\n0.058548 0.117096 0.750000 Li\n0.882904 0.941452 0.083333 Li\n0.572156 0.286078 0.083333 Cu\n0.713922 0.427844 0.750000 Cu\n0.713922 0.286078 0.416667 Cu\n0.286078 0.713922 0.916667 Cu\n0.286078 0.572156 0.250000 Cu\n0.427844 0.713922 0.583333 Cu\n0.240928 0.240928 0.166667 F\n0.408467 0.298912 0.490351 F\n0.408467 0.109554 0.676315 F\n0.759072 0.759072 0.666667 F\n0.701088 0.591533 0.342982 F\n0.890446 0.591533 0.157018 F\n0.000000 0.759072 0.833333 F\n0.701088 0.109554 0.823685 F\n0.240928 0.000000 0.000000 F\n0.890446 0.298912 0.009649 F\n0.109554 0.701088 0.509649 F\n0.759072 0.000000 0.500000 F\n0.298912 0.890446 0.323685 F\n0.000000 0.240928 0.333333 F\n0.109554 0.408467 0.657018 F\n0.298912 0.408467 0.842982 F\n0.591533 0.890446 0.176315 F\n0.591533 0.701088 0.990351 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.925081124303655,
"density_atomic": 0.09270858697582635,
"volume": 323.59462028929926,
"volume_molar": 6.495774508536374,
"formula_full": "Li6 Cu6 F18",
"formula_reduced": "LiCuF3",
"formula_anonymous": "ABC3",
"energy": -139.83772379,
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"energy_uncorrected": -131.52172379,
"band_gap": 0.3340999999999999,
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"is_magnetic": true,
"total_magnetization": 6.0015743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.399000Z",
"spacegroup": 178
}
]
}