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"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
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"structure_string": "Sm6 Ta2 O14\n1.0\n5.377973 3.839210 0.000000\n-5.377973 3.839210 0.000000\n0.000000 0.000000 7.611757\nSm Ta O\n6 2 14\ndirect\n0.001159 0.463805 0.491616 Sm\n0.536195 0.998841 0.508384 Sm\n0.469055 0.469055 0.750000 Sm\n0.530945 0.530945 0.250000 Sm\n0.998841 0.536195 0.991616 Sm\n0.463805 0.001159 0.008384 Sm\n0.001502 0.001502 0.250000 Ta\n0.998498 0.998498 0.750000 Ta\n0.305002 0.051658 0.291098 O\n0.948342 0.694998 0.708902 O\n0.629513 0.370487 0.000000 O\n0.919927 0.676723 0.273699 O\n0.323277 0.080073 0.726301 O\n0.080073 0.323277 0.773699 O\n0.051658 0.305002 0.208902 O\n0.370487 0.629513 0.500000 O\n0.694998 0.948342 0.791099 O\n0.637264 0.362736 0.500000 O\n0.362736 0.637264 0.000000 O\n0.062670 0.937330 0.000000 O\n0.676723 0.919927 0.226301 O\n0.937330 0.062670 0.500000 O\n",
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"created_at": "2022-09-04T14:38:10.741954Z",
"updated_at": "2022-09-04T14:38:10.741975Z",
"structure_string": "Ba8 O2 F12\n1.0\n4.453964 -7.714491 0.000000\n4.453964 7.714491 -0.000000\n0.000000 0.000000 6.582820\nBa O F\n8 2 12\ndirect\n0.365927 0.182964 0.020782 Ba\n0.666666 0.333333 0.532619 Ba\n0.817035 0.634072 0.020782 Ba\n0.817036 0.182963 0.020782 Ba\n0.182963 0.817036 0.520782 Ba\n0.333333 0.666666 0.032619 Ba\n0.182964 0.365927 0.520782 Ba\n0.634072 0.817035 0.520782 Ba\n0.666666 0.333333 0.908163 O\n0.333333 0.666666 0.408163 O\n0.149811 0.299621 0.111279 F\n0.468832 0.937665 0.779305 F\n0.062334 0.531167 0.779305 F\n0.850189 0.149810 0.611279 F\n0.149810 0.850189 0.111279 F\n0.299621 0.149811 0.611279 F\n0.531167 0.062334 0.279305 F\n0.850189 0.700378 0.611279 F\n0.531167 0.468832 0.279305 F\n0.468832 0.531167 0.779305 F\n0.937665 0.468832 0.279305 F\n0.700378 0.850189 0.111279 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"O",
"F"
],
"chemical_system": "Ba-F-O",
"density": 4.987045822915457,
"density_atomic": 0.048632514623271034,
"volume": 452.37224869866856,
"volume_molar": 12.382951625368676,
"formula_full": "Ba8 O2 F12",
"formula_reduced": "Ba4OF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0023854545454545,
"spacegroup": 186
}
]
}