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{
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"structure_string": "Tl12 S2 Br8\n1.0\n8.756490 0.000000 0.000000\n0.000000 8.756490 -0.000000\n0.000000 0.000000 9.393206\nTl S Br\n12 2 8\ndirect\n0.679711 0.886137 0.500000 Tl\n0.500000 0.500000 0.304835 Tl\n0.500000 0.500000 0.695165 Tl\n0.000000 0.000000 0.804835 Tl\n0.386137 0.179711 0.000000 Tl\n0.820289 0.386137 0.000000 Tl\n0.000000 0.000000 0.195165 Tl\n0.886137 0.320289 0.500000 Tl\n0.113863 0.679711 0.500000 Tl\n0.613863 0.820289 0.000000 Tl\n0.320289 0.113863 0.500000 Tl\n0.179711 0.613863 0.000000 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.663230 0.163230 0.250000 Br\n0.163230 0.336770 0.750000 Br\n0.663230 0.163230 0.750000 Br\n0.336770 0.836770 0.750000 Br\n0.836770 0.663230 0.750000 Br\n0.836770 0.663230 0.250000 Br\n0.336770 0.836770 0.250000 Br\n0.163230 0.336770 0.250000 Br\n",
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"formula_anonymous": "AB3C7",
"energy_above_hull": 1.6154245356060606,
"spacegroup": 186
},
{
"id": "jvasp-59032",
"created_at": "2022-09-04T14:38:15.725201Z",
"updated_at": "2022-09-04T14:38:15.725230Z",
"structure_string": "Nb6 Te2 I14\n1.0\n3.851219 -6.670508 -0.000000\n3.851219 6.670508 0.000000\n-0.000000 0.000000 13.986558\nNb Te I\n6 2 14\ndirect\n0.867563 0.132437 0.249635 Nb\n0.735125 0.867563 0.749636 Nb\n0.132437 0.264875 0.749636 Nb\n0.867563 0.735125 0.249635 Nb\n0.264875 0.132437 0.249635 Nb\n0.132437 0.867563 0.749636 Nb\n0.000000 0.000000 0.100318 Te\n0.000000 0.000000 0.600318 Te\n0.498333 0.996666 0.138019 I\n0.501667 0.003334 0.638019 I\n0.996666 0.498333 0.638019 I\n0.498333 0.501667 0.138019 I\n0.830597 0.169403 0.881790 I\n0.661194 0.830597 0.381790 I\n0.169403 0.830597 0.381790 I\n0.830597 0.661194 0.881790 I\n0.338806 0.169403 0.881790 I\n0.003334 0.501667 0.138019 I\n0.333333 0.666667 0.856547 I\n0.666667 0.333333 0.356546 I\n0.169403 0.338806 0.381790 I\n0.501667 0.498333 0.638019 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.983201675945553,
"density_atomic": 0.03061432650241362,
"volume": 718.6178013181355,
"volume_molar": 19.6709888735433,
"formula_full": "Nb6 Te2 I14",
"formula_reduced": "Nb3TeI7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 1.6154245356060606,
"spacegroup": 186
}
]
}