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"structure_string": "Al2 I6 O18\n1.0\n4.510520 -7.812450 -0.000000\n4.510520 7.812450 0.000000\n0.000000 0.000000 5.190207\nAl I O\n2 6 18\ndirect\n0.333333 0.666667 0.085612 Al\n0.666667 0.333333 0.585612 Al\n0.335340 0.312341 0.217169 I\n0.664660 0.687659 0.717170 I\n0.022997 0.335340 0.717170 I\n0.977003 0.664660 0.217169 I\n0.312341 0.977003 0.717170 I\n0.687659 0.022997 0.217169 I\n0.046476 0.216033 0.979205 O\n0.714580 0.519285 0.811021 O\n0.953524 0.783968 0.479204 O\n0.422348 0.869989 0.877038 O\n0.552359 0.422348 0.377037 O\n0.830442 0.046476 0.479204 O\n0.447641 0.577652 0.877038 O\n0.169558 0.953524 0.979205 O\n0.480715 0.195295 0.811021 O\n0.577652 0.130011 0.377037 O\n0.804705 0.285420 0.811021 O\n0.869989 0.447641 0.377037 O\n0.195295 0.714580 0.311020 O\n0.285420 0.480715 0.311020 O\n0.519285 0.804705 0.311020 O\n0.130011 0.552359 0.877038 O\n0.216033 0.169558 0.479204 O\n0.783967 0.830442 0.979205 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"I",
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],
"chemical_system": "Al-I-O",
"density": 5.0089340232866855,
"density_atomic": 0.0710795728912829,
"volume": 365.7872289098772,
"volume_molar": 8.472393002713929,
"formula_full": "Al2 I6 O18",
"formula_reduced": "Al(IO3)3",
"formula_anonymous": "AB3C9",
"energy_above_hull": 2.0466940865384617,
"spacegroup": 173
},
{
"id": "jvasp-27666",
"created_at": "2022-09-04T14:37:27.310383Z",
"updated_at": "2022-09-04T14:37:27.310415Z",
"structure_string": "Ca4 Fe6 O16\n1.0\n2.916342 -5.051252 0.000000\n2.916342 5.051252 -0.000000\n0.000000 0.000000 10.463000\nCa Fe O\n4 6 16\ndirect\n0.333333 0.666667 0.023440 Ca\n0.666667 0.333333 0.523440 Ca\n0.333333 0.666667 0.440044 Ca\n0.666667 0.333333 0.940044 Ca\n0.327108 0.163554 0.246396 Fe\n0.163554 0.836446 0.746396 Fe\n0.163554 0.327108 0.746396 Fe\n0.672892 0.836446 0.746396 Fe\n0.836446 0.672892 0.246396 Fe\n0.836446 0.163554 0.246396 Fe\n0.520640 0.479359 0.344564 O\n0.479359 0.958718 0.844564 O\n0.666667 0.333333 0.154280 O\n0.000000 0.000000 0.840392 O\n0.000000 0.000000 0.340392 O\n0.479359 0.520640 0.844564 O\n0.520640 0.041281 0.344564 O\n0.847990 0.152009 0.654156 O\n0.304019 0.152009 0.654156 O\n0.152009 0.304019 0.154156 O\n0.152009 0.847990 0.154156 O\n0.958718 0.479359 0.344564 O\n0.847990 0.695980 0.654156 O\n0.695980 0.847990 0.154156 O\n0.041281 0.520640 0.844564 O\n0.333333 0.666667 0.654280 O\n",
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"elements": [
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],
"chemical_system": "Ca-Fe-O",
"density": 4.047441932949941,
"density_atomic": 0.08434311550583048,
"volume": 308.2646383652104,
"volume_molar": 7.1400501675607435,
"formula_full": "Ca4 Fe6 O16",
"formula_reduced": "Ca2Fe3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.564611949230769,
"spacegroup": 186
}
]
}