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"structure_string": "Fe3 H4 O2 F8\n1.0\n3.324183 3.701791 -1.752609\n-3.324183 3.701791 1.752609\n0.091611 0.000000 7.415260\nFe H O F\n3 4 2 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.611837 0.171093 0.115038 H\n0.828907 0.388163 0.115038 H\n0.388163 0.828907 0.884962 H\n0.171093 0.611837 0.884962 H\n0.237489 0.762511 0.933843 O\n0.762510 0.237489 0.066157 O\n0.816912 0.816912 0.500000 F\n0.063306 0.336661 0.801605 F\n0.663338 0.936693 0.801605 F\n0.936693 0.663339 0.198395 F\n0.336661 0.063306 0.198395 F\n0.656883 0.343117 0.430241 F\n0.343117 0.656883 0.569759 F\n0.183088 0.183088 0.500000 F\n",
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{
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"formula_reduced": "Sr2Mg3In5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.0,
"spacegroup": 115
},
{
"id": "jvasp-102733",
"created_at": "2022-09-04T14:38:42.540130Z",
"updated_at": "2022-09-04T14:38:42.540156Z",
"structure_string": "La2 Ga5 Cu3\n1.0\n4.312658 0.000000 0.000000\n0.000000 4.312658 0.000000\n0.000000 0.000000 10.209349\nLa Ga Cu\n2 5 3\ndirect\n0.500000 0.000000 0.744644 La\n-0.000000 0.500000 0.255356 La\n-0.000000 0.500000 0.865346 Ga\n0.500000 0.000000 0.382891 Ga\n0.500000 0.000000 0.134654 Ga\n-0.000000 0.500000 0.617109 Ga\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-La",
"density": 7.145243813405527,
"density_atomic": 0.052663765853768287,
"volume": 189.88387628349716,
"volume_molar": 11.435074310336455,
"formula_full": "La2 Ga5 Cu3",
"formula_reduced": "La2Ga5Cu3",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.0515815599999997,
"spacegroup": 115
}
]
}