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{
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{
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{
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"structure_string": "B8 Se8 O28\n1.0\n7.394319 0.000000 0.000000\n0.000000 7.942728 0.000000\n0.000000 0.000000 9.082645\nB Se O\n8 8 28\ndirect\n0.086495 0.946125 0.847337 B\n0.073933 0.979559 0.348916 B\n0.913505 0.446125 0.652664 B\n0.586495 0.553875 0.152663 B\n0.426067 0.020441 0.848917 B\n0.926067 0.479559 0.151084 B\n0.573933 0.520441 0.651084 B\n0.413505 0.053875 0.347337 B\n0.103506 0.604733 0.886106 Se\n0.896494 0.104733 0.613895 Se\n0.396494 0.395267 0.386106 Se\n0.576735 0.335189 0.910774 Se\n0.923265 0.664811 0.410774 Se\n0.076735 0.164811 0.089227 Se\n0.603506 0.895267 0.113895 Se\n0.423265 0.835189 0.589227 Se\n0.109317 0.796002 0.378215 O\n0.591856 0.965438 0.933836 O\n0.504592 0.907773 0.421074 O\n0.566488 0.525437 0.315330 O\n0.011735 0.989603 0.191467 O\n0.890683 0.296002 0.121785 O\n0.727593 0.422003 0.617491 O\n0.511735 0.510398 0.808533 O\n0.772408 0.577998 0.117491 O\n0.488265 0.010397 0.691467 O\n0.018806 0.292458 0.608528 O\n0.272408 0.922003 0.882510 O\n0.066488 0.974563 0.684670 O\n0.227593 0.077997 0.382509 O\n0.495408 0.407773 0.078927 O\n0.481194 0.707542 0.108528 O\n-0.004592 0.092227 0.921074 O\n0.408145 0.465438 0.566165 O\n0.981195 0.792458 0.891473 O\n0.091855 0.534563 0.066164 O\n0.609317 0.703999 0.621785 O\n0.933512 0.474563 0.815330 O\n0.433512 0.025437 0.184670 O\n0.908145 0.034563 0.433836 O\n0.518806 0.207542 0.391473 O\n0.988265 0.489603 0.308533 O\n0.004592 0.592227 0.578927 O\n0.390683 0.203999 0.878215 O\n",
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{
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"created_at": "2022-09-04T14:36:15.505994Z",
"updated_at": "2022-09-04T14:36:15.506024Z",
"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.613576 0.000000 0.000000\n0.000000 5.396682 0.000000\n0.000000 0.000000 18.061462\nP Au Cl F\n4 4 4 12\ndirect\n0.506249 0.750000 0.352409 P\n0.006249 0.250000 0.147591 P\n0.993752 0.750000 0.852409 P\n0.493752 0.250000 0.647591 P\n0.150929 0.250000 0.031411 Au\n0.650930 0.750000 0.468589 Au\n0.849071 0.750000 0.968589 Au\n0.349071 0.250000 0.531411 Au\n0.372821 0.250000 0.917221 Cl\n0.627180 0.750000 0.082779 Cl\n0.127179 0.250000 0.417221 Cl\n0.872822 0.750000 0.582779 Cl\n0.179855 0.750000 0.329482 F\n0.116022 0.471037 0.196104 F\n0.679855 0.250000 0.170518 F\n0.383978 0.028963 0.696104 F\n0.383978 0.471037 0.696104 F\n0.616022 0.528963 0.303896 F\n0.616022 0.971037 0.303896 F\n0.820146 0.250000 0.670518 F\n0.320146 0.750000 0.829482 F\n0.883979 0.528963 0.803896 F\n0.883979 0.971037 0.803896 F\n0.116022 0.028963 0.196104 F\n",
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"created_at": "2022-09-04T14:38:11.107346Z",
"updated_at": "2022-09-04T14:38:11.107376Z",
"structure_string": "Sr4 U2 Mn2 O12\n1.0\n5.903257 0.000000 0.000000\n0.000000 5.850793 -0.004684\n0.000000 0.011784 8.169107\nSr U Mn O\n4 2 2 12\ndirect\n0.536613 0.506136 0.249230 Sr\n0.963388 0.006136 0.749230 Sr\n0.463388 0.493863 0.750770 Sr\n0.036612 0.993863 0.250771 Sr\n0.000000 0.499999 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.979644 0.423045 0.245418 O\n0.708517 0.287452 0.960544 O\n0.791483 0.787452 0.460544 O\n0.213347 0.209072 0.958818 O\n0.713347 0.290927 0.541183 O\n0.291483 0.712547 0.039457 O\n0.520357 0.923045 0.745419 O\n0.020357 0.576954 0.754583 O\n0.786654 0.790927 0.041183 O\n0.208517 0.212547 0.539457 O\n0.286653 0.709072 0.458818 O\n0.479644 0.076954 0.254582 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"U",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-U",
"density": 6.640996440934959,
"density_atomic": 0.07088404387065385,
"volume": 282.15094551455246,
"volume_molar": 8.495763547278628,
"formula_full": "Sr4 U2 Mn2 O12",
"formula_reduced": "Sr2UMnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.516536686137931,
"spacegroup": 14
}
]
}