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"structure_string": "Ca4 Bi2 As2 O12\n1.0\n5.614676 0.000000 0.000000\n0.000000 7.117716 -2.100274\n-0.000000 0.051908 7.420939\nCa Bi As O\n4 2 2 12\ndirect\n0.763387 0.698224 0.907919 Ca\n0.763387 0.092082 0.301777 Ca\n0.263387 0.907919 0.698224 Ca\n0.263387 0.301777 0.092082 Ca\n0.251696 0.407346 0.592655 Bi\n0.751697 0.592655 0.407346 Bi\n0.803655 0.182281 0.817720 As\n0.303655 0.817720 0.182281 As\n0.423910 0.597815 0.086900 O\n0.423348 0.952769 0.047232 O\n0.011608 0.658334 0.650802 O\n0.497492 0.188826 0.811174 O\n0.011608 0.349199 0.341666 O\n0.923910 0.402186 0.913101 O\n0.511608 0.341666 0.349199 O\n0.423910 0.913101 0.402186 O\n0.923349 0.047232 0.952769 O\n0.511608 0.650802 0.658334 O\n0.997493 0.811175 0.188827 O\n0.923910 0.086900 0.597815 O\n",
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.266902 -0.008390 -2.246986\n-2.612193 8.709285 -0.184806\n-0.100421 0.037295 5.202057\nLi Mn B O\n2 4 4 12\ndirect\n0.674340 0.189478 0.254120 Li\n0.325659 0.810522 0.745880 Li\n0.744371 0.398851 0.759840 Mn\n0.751895 0.870240 0.277613 Mn\n0.248103 0.129760 0.722386 Mn\n0.255629 0.601146 0.240160 Mn\n0.744720 0.053602 0.780268 B\n0.742223 0.530531 0.274335 B\n0.257778 0.469470 0.725665 B\n0.255280 0.946398 0.219731 B\n0.281120 0.606896 0.622373 O\n0.332932 0.825571 0.141082 O\n0.358085 0.357831 0.661934 O\n0.705431 0.918280 0.887478 O\n0.294569 0.081720 0.112521 O\n0.839327 0.070510 0.566349 O\n0.667067 0.174429 0.858917 O\n0.718882 0.393104 0.377625 O\n0.862281 0.559850 0.087177 O\n0.137726 0.440154 0.912829 O\n0.641911 0.642167 0.338063 O\n0.160672 0.929490 0.433650 O\n",
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"created_at": "2022-09-04T14:38:20.099346Z",
"updated_at": "2022-09-04T14:38:20.099375Z",
"structure_string": "Na2 Li1 Sc1 F6\n1.0\n4.858254 -0.000000 2.804914\n1.619418 4.580406 2.804914\n-0.000000 -0.000000 5.609829\nNa Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750001 0.749999 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Sc\n0.252334 0.252335 0.747665 F\n0.252334 0.747666 0.747665 F\n0.747665 0.747666 0.252333 F\n0.252334 0.747666 0.252333 F\n0.747665 0.252335 0.747665 F\n0.747665 0.252335 0.252334 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Sc",
"F"
],
"chemical_system": "F-Li-Na-Sc",
"density": 2.8182423226282034,
"density_atomic": 0.08010621003532536,
"volume": 124.83426685134879,
"volume_molar": 7.517695266502243,
"formula_full": "Na2 Li1 Sc1 F6",
"formula_reduced": "Na2LiScF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}