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"structure_string": "Li1 As1 F6\n1.0\n4.685004 -2.571208 0.000000\n4.685004 2.571208 0.000000\n3.273883 0.000000 4.223987\nLi As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 As\n0.226666 0.872515 0.670632 F\n0.670632 0.226666 0.872515 F\n0.872515 0.670632 0.226666 F\n0.329368 0.773334 0.127485 F\n0.127485 0.329368 0.773334 F\n0.773334 0.127485 0.329368 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"As",
"F"
],
"chemical_system": "As-F-Li",
"density": 3.1958002254537847,
"density_atomic": 0.0786122527343639,
"volume": 101.76530657418685,
"volume_molar": 7.660562508428833,
"formula_full": "Li1 As1 F6",
"formula_reduced": "LiAsF6",
"formula_anonymous": "ABC6",
"energy": -39.60589926,
"energy_per_atom": -4.9507374075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.83389926,
"band_gap": 5.1404,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.309000Z",
"spacegroup": 148
},
{
"id": "mp-20485",
"created_at": "2022-09-04T14:48:07.094538Z",
"structure_string": "In4 Se4\n1.0\n2.041811 -3.536521 0.000000\n2.041811 3.536521 0.000000\n0.000000 0.000000 17.550413\nIn Se\n4 4\ndirect\n0.333333 0.666667 0.330389 In\n0.666667 0.333333 0.830389 In\n0.666667 0.333333 0.669611 In\n0.333333 0.666667 0.169611 In\n0.333333 0.666667 0.596798 Se\n0.666667 0.333333 0.096798 Se\n0.666667 0.333333 0.403202 Se\n0.333333 0.666667 0.903202 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"In",
"Se"
],
"chemical_system": "In-Se",
"density": 5.078137324563723,
"density_atomic": 0.03156318857424555,
"volume": 253.4598170011162,
"volume_molar": 19.079633687307037,
"formula_full": "In4 Se4",
"formula_reduced": "InSe",
"formula_anonymous": "AB",
"energy": -30.93099928,
"energy_per_atom": -3.86637491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.04299928,
"band_gap": 0.4590000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.369000Z",
"spacegroup": 194
}
]
}