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{
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},
{
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"created_at": "2022-09-04T14:41:21.627381Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n8.340501 0.000000 0.000000\n0.000000 8.037183 0.000000\n0.000000 1.572352 8.177235\nBa Ca I\n2 2 8\ndirect\n0.271803 0.500000 0.750000 Ba\n0.728197 0.500000 0.250000 Ba\n0.829568 0.000000 0.750000 Ca\n0.170432 0.000000 0.250000 Ca\n0.560500 0.756850 0.907308 I\n0.943004 0.752636 0.511088 I\n0.439500 0.756850 0.407308 I\n0.056996 0.752636 0.011088 I\n0.943004 0.247364 0.988912 I\n0.560500 0.243150 0.592692 I\n0.056996 0.247364 0.488912 I\n0.439500 0.243150 0.092692 I\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Ca-I",
"density": 4.150321077027917,
"density_atomic": 0.02189166388167436,
"volume": 548.1538573249003,
"volume_molar": 27.508830724562554,
"formula_full": "Ba2 Ca2 I8",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
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},
{
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"structure_string": "Ba3 Ca1 I8\n1.0\n-4.118407 4.118407 8.229177\n4.118407 -4.118407 8.229177\n4.118407 4.118407 -8.229177\nBa Ca I\n3 1 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.637348 0.120560 0.000000 I\n0.120560 0.120560 0.483212 I\n0.362652 0.362652 0.483212 I\n0.879440 0.362652 0.000000 I\n0.120560 0.637348 0.000000 I\n0.637348 0.637348 0.516788 I\n0.879440 0.879440 0.516788 I\n0.362652 0.879440 0.000000 I\n",
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],
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"density": 4.364068334645808,
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"volume": 558.3093765636967,
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"formula_full": "Ba3 Ca1 I8",
"formula_reduced": "Ba3CaI8",
"formula_anonymous": "AB3C8",
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"updated_at": "2021-11-28T01:34:46.891000Z",
"spacegroup": 139
}
]
}