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{
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{
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{
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"structure_string": "In4 Te4 I4\n1.0\n0.000000 8.536890 -0.132754\n7.783654 0.000000 0.000000\n0.000000 -3.809828 -7.067956\nIn Te I\n4 4 4\ndirect\n0.612158 0.803085 0.968528 In\n0.887841 0.303085 0.031471 In\n0.387841 0.196914 0.031472 In\n0.112158 0.696914 0.968529 In\n0.936958 0.637670 0.197839 Te\n0.563041 0.137670 0.802161 Te\n0.063041 0.362330 0.802161 Te\n0.436959 0.862330 0.197839 Te\n0.395712 0.605352 0.660842 I\n0.104287 0.105353 0.339158 I\n0.604287 0.394647 0.339158 I\n0.895712 0.894647 0.660842 I\n",
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{
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"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
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"structure_string": "P4 Pb4 S12\n1.0\n0.000000 6.720858 -0.005319\n7.481925 0.000000 0.000000\n0.000000 -6.419616 -9.417320\nP Pb S\n4 4 12\ndirect\n0.875590 0.139178 0.713012 P\n0.875591 0.860822 0.213012 P\n0.132886 0.360813 0.844749 P\n0.132887 0.639188 0.344749 P\n0.788231 0.634975 0.526391 Pb\n0.220258 0.134993 0.531367 Pb\n0.220258 0.865008 0.031367 Pb\n0.788231 0.365026 0.026391 Pb\n0.099385 0.053484 0.221162 S\n0.371226 0.255799 0.040461 S\n0.725046 0.946247 0.317003 S\n0.099384 0.946517 0.721162 S\n0.637256 0.755815 0.017295 S\n0.909093 0.553468 0.836600 S\n0.725045 0.053753 0.817003 S\n0.909093 0.446532 0.336599 S\n0.371226 0.744202 0.540461 S\n0.283428 0.553744 0.240760 S\n0.637256 0.244186 0.517295 S\n0.283428 0.446257 0.740760 S\n",
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{
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"structure_string": "H32 C20 O8\n1.0\n5.188925 0.000000 -2.118330\n0.000000 14.620964 0.000000\n-0.002281 0.000000 6.246791\nH C O\n32 20 8\ndirect\n0.899783 0.502052 0.752293 H\n0.412318 0.023422 0.461877 H\n0.587683 0.523422 0.538123 H\n0.860846 0.515515 0.457548 H\n0.639477 0.207824 0.896238 H\n0.360524 0.707824 0.103762 H\n0.002342 0.308403 0.126669 H\n-0.002342 0.808403 0.873331 H\n0.433057 0.167759 0.206941 H\n0.566944 0.667759 0.793059 H\n0.108288 0.159186 0.004342 H\n0.891713 0.659186 0.995658 H\n0.205050 0.357890 0.520315 H\n0.794951 0.857890 0.479685 H\n0.181205 0.201507 0.694268 H\n0.818796 0.701507 0.305732 H\n0.139155 0.015515 0.542452 H\n0.174028 0.645072 0.580897 H\n0.825973 0.145072 0.419103 H\n0.100218 0.002052 0.247707 H\n0.295423 0.794384 0.520818 H\n0.704578 0.294384 0.479183 H\n0.313275 0.853801 0.278371 H\n0.686726 0.353802 0.721629 H\n0.496553 0.047745 0.980271 H\n0.585683 0.963546 0.200340 H\n0.414318 0.463546 0.799661 H\n0.306203 0.945406 0.945758 H\n0.693798 0.445406 0.054242 H\n0.243354 0.580199 0.255341 H\n0.756647 0.080199 0.744659 H\n0.503448 0.547745 0.019729 H\n0.331319 0.427687 0.093715 C\n0.668682 0.927687 0.906285 C\n0.793134 0.539340 0.592100 C\n0.498476 0.474146 0.987806 C\n0.398134 0.798471 0.402092 C\n0.601867 0.298471 0.597908 C\n0.501525 0.974146 0.012194 C\n0.585221 0.205264 0.707950 C\n0.206867 0.039341 0.407900 C\n0.414780 0.705263 0.292050 C\n0.796891 0.785987 0.790315 C\n0.845447 0.641390 0.633937 C\n0.203110 0.285987 0.209685 C\n0.231565 0.183545 0.176689 C\n0.768436 0.683545 0.823311 C\n0.302461 0.300921 0.473183 C\n0.697540 0.800921 0.526817 C\n0.284280 0.204544 0.576337 C\n0.715721 0.704544 0.423664 C\n0.154554 0.141391 0.366064 C\n0.737618 0.137221 0.653505 O\n0.262383 0.637221 0.346495 O\n0.183606 0.467820 0.167353 O\n0.122069 0.656503 0.713848 O\n0.354072 0.336385 0.098431 O\n0.645929 0.836385 0.901569 O\n0.816395 0.967820 0.832647 O\n0.877932 0.156503 0.286152 O\n",
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{
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"structure_string": "Sc6 Al16 Ir7\n1.0\n0.000000 6.188124 6.188124\n6.188124 0.000000 6.188124\n6.188124 6.188124 0.000000\nSc Al Ir\n6 16 7\ndirect\n0.704973 0.295025 0.295025 Sc\n0.295024 0.704975 0.704975 Sc\n0.295025 0.704973 0.295025 Sc\n0.295025 0.295025 0.704973 Sc\n0.704975 0.295024 0.704975 Sc\n0.704975 0.704975 0.295024 Sc\n0.359583 0.880138 0.880138 Al\n0.880138 0.359583 0.880138 Al\n0.880138 0.880138 0.359583 Al\n0.880138 0.880138 0.880138 Al\n0.119861 0.640417 0.119861 Al\n0.640417 0.119861 0.119861 Al\n0.119861 0.119861 0.640417 Al\n0.119861 0.119861 0.119861 Al\n0.663602 0.009190 0.663602 Al\n0.663602 0.663602 0.009190 Al\n0.663602 0.663602 0.663602 Al\n0.336397 0.990808 0.336397 Al\n0.990808 0.336397 0.336397 Al\n0.336397 0.336397 0.990808 Al\n0.336397 0.336397 0.336397 Al\n0.009190 0.663602 0.663602 Al\n0.499999 0.000001 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000001 0.499999 0.499999 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.499999 0.499999 0.000001 Ir\n",
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"structure_string": "Na12 Zn2 S8\n1.0\n4.461001 -7.726679 -0.000000\n4.461001 7.726679 0.000000\n0.000000 0.000000 6.875901\nNa Zn S\n12 2 8\ndirect\n0.147108 0.852892 0.538394 Na\n0.469835 0.530165 0.865703 Na\n0.530165 0.060331 0.365703 Na\n0.469835 0.939669 0.865703 Na\n0.060331 0.530165 0.865703 Na\n0.530165 0.469835 0.365703 Na\n0.939669 0.469835 0.365703 Na\n0.705784 0.852892 0.538394 Na\n0.147108 0.294216 0.538394 Na\n0.852892 0.705784 0.038394 Na\n0.294216 0.147108 0.038394 Na\n0.852892 0.147108 0.038394 Na\n0.666667 0.333333 0.748863 Zn\n0.333333 0.666667 0.248863 Zn\n0.812880 0.625762 0.640835 S\n0.812880 0.187120 0.640835 S\n0.625762 0.812880 0.140835 S\n0.333333 0.666667 0.595839 S\n0.666667 0.333333 0.095839 S\n0.187120 0.812880 0.140835 S\n0.374238 0.187120 0.640835 S\n0.187120 0.374238 0.140835 S\n",
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"created_at": "2022-09-04T14:36:08.036165Z",
"updated_at": "2022-09-04T14:36:08.036198Z",
"structure_string": "Dy10 Bi2 Au4\n1.0\n6.600231 -0.000000 -3.369087\n-1.719750 6.372245 -3.369087\n0.938587 1.225474 9.988401\nDy Bi Au\n10 2 4\ndirect\n0.503249 0.326428 0.329676 Dy\n0.673572 0.173571 0.670323 Dy\n-0.003249 0.496751 0.670323 Dy\n0.826428 0.003249 0.329677 Dy\n0.000000 0.000000 0.000000 Dy\n0.173572 -0.003249 0.670323 Dy\n0.326428 0.826427 0.329676 Dy\n0.496751 0.673571 0.670322 Dy\n0.003249 0.503248 0.329677 Dy\n0.500000 0.500000 -0.000000 Dy\n0.750000 0.749999 0.499999 Bi\n0.250000 0.250000 0.500000 Bi\n0.872016 0.372016 -0.000001 Au\n0.127984 0.627984 -0.000000 Au\n0.372016 0.127984 -0.000000 Au\n0.627984 0.872015 -0.000001 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Dy",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Dy",
"density": 9.904628452593244,
"density_atomic": 0.0337128705562121,
"volume": 474.5961923747179,
"volume_molar": 17.863031716503684,
"formula_full": "Dy10 Bi2 Au4",
"formula_reduced": "Dy5BiAu2",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.2391502425,
"spacegroup": 140
}
]
}