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{
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{
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{
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"structure_string": "Tl2 Si1 Ni1\n1.0\n0.000000 3.461219 3.461219\n3.461219 0.000000 3.461219\n3.461219 3.461219 -0.000000\nTl Si Ni\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Tl2 Si1 F6\n1.0\n5.179175 -0.000000 2.990198\n1.726392 4.882973 2.990198\n0.000000 0.000000 5.980396\nTl Si F\n2 1 6\ndirect\n0.749999 0.750000 0.750002 Tl\n0.250000 0.250000 0.250001 Tl\n0.000000 0.000000 0.000000 Si\n0.203767 0.796232 0.796234 F\n0.203767 0.796232 0.203768 F\n0.796232 0.203767 0.796234 F\n0.796232 0.203767 0.203768 F\n0.796232 0.796232 0.203769 F\n0.203767 0.203767 0.796233 F\n",
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{
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"chemical_system": "I-Se-Tl",
"density": 8.22431423057922,
"density_atomic": 0.03032152758974717,
"volume": 527.6778998895225,
"volume_molar": 19.86094118172433,
"formula_full": "Tl10 Se4 I2",
"formula_reduced": "Tl5Se2I",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 140
}
]
}