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"structure_string": "Ca4 H8 O8\n1.0\n0.000000 5.413346 0.032901\n6.087819 0.000000 0.000000\n0.000000 -1.456287 -5.803589\nCa H O\n4 8 8\ndirect\n0.313575 0.571628 0.686080 Ca\n0.686425 0.071628 0.813920 Ca\n0.686425 0.428372 0.313920 Ca\n0.313576 0.928372 0.186080 Ca\n0.220061 0.219282 0.421820 H\n0.779940 0.719282 0.078181 H\n0.220060 0.280718 0.921820 H\n0.779940 0.780718 0.578181 H\n0.865562 -0.004073 0.303537 H\n0.865562 0.504073 0.803537 H\n0.134438 0.004073 0.696463 H\n0.134438 0.495927 0.196463 H\n0.595643 0.738176 0.003586 O\n0.073811 0.880492 0.773501 O\n0.926189 0.380492 0.726499 O\n0.926190 0.119508 0.226499 O\n0.073811 0.619508 0.273501 O\n0.404358 0.261824 0.996414 O\n0.595643 0.761824 0.503586 O\n0.404358 0.238176 0.496414 O\n",
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"structure_string": "Yb4 Hf4 O12\n1.0\n5.492847 -0.000000 0.000000\n0.000000 5.708256 0.000000\n0.000000 0.000000 7.900804\nYb Hf O\n4 4 12\ndirect\n0.983610 0.056239 0.250000 Yb\n0.483610 0.443762 0.750000 Yb\n0.516390 0.556239 0.250000 Yb\n0.016390 0.943762 0.750000 Yb\n0.500000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.804027 0.800900 0.059279 O\n0.304026 0.699101 0.940721 O\n0.304026 0.699101 0.559278 O\n0.888112 0.541961 0.750000 O\n0.111888 0.458040 0.250000 O\n0.195974 0.199101 0.559278 O\n0.695974 0.300900 0.059279 O\n0.195974 0.199101 0.940721 O\n0.804027 0.800900 0.440721 O\n0.611889 0.041961 0.750000 O\n0.695974 0.300900 0.440721 O\n0.388112 0.958040 0.250000 O\n",
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{
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"structure_string": "La1 Sc3 B4 O12\n1.0\n6.070470 0.165633 -1.302491\n-1.644378 5.845858 -1.302491\n0.121951 0.165633 6.207432\nLa Sc B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.494608 0.505392 0.000000 Sc\n-0.000000 0.494608 0.505392 Sc\n0.505392 -0.000000 0.494608 Sc\n0.990876 0.500000 0.009124 B\n0.009123 0.990876 0.500000 B\n0.500000 0.500000 0.500000 B\n0.500000 0.009123 0.990876 B\n0.172149 0.006742 0.377987 O\n0.622012 0.993258 0.827851 O\n0.500000 0.354742 0.645257 O\n0.864258 0.135741 0.500000 O\n0.500000 0.864259 0.135741 O\n0.993258 0.827850 0.622013 O\n0.006742 0.377987 0.172149 O\n0.354742 0.645257 0.500000 O\n0.135741 0.500000 0.864258 O\n0.377987 0.172149 0.006742 O\n0.827850 0.622012 0.993258 O\n0.645257 0.500000 0.354743 O\n",
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"structure_string": "Sr4 Mn2 W2 O12\n1.0\n5.669842 0.000000 0.000000\n0.000000 5.681923 -0.007340\n0.000000 -0.000362 7.976228\nSr Mn W O\n4 2 2 12\ndirect\n0.978655 0.996621 0.749525 Sr\n0.478655 0.503378 0.750475 Sr\n0.521344 0.496621 0.249525 Sr\n0.021345 0.003379 0.250475 Sr\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.491126 0.941814 0.241462 O\n0.991126 0.558185 0.258538 O\n0.268214 0.287962 0.469284 O\n0.285945 0.266368 0.030010 O\n0.785945 0.233632 0.469990 O\n0.714055 0.733632 0.969990 O\n0.214055 0.766368 0.530010 O\n0.231786 0.787962 0.969284 O\n0.731786 0.712038 0.530716 O\n0.768214 0.212038 0.030716 O\n0.008873 0.441815 0.741463 O\n0.508873 0.058185 0.758538 O\n",
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{
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"structure_string": "Zn4 Co4 O12\n1.0\n6.405128 -0.073662 0.118113\n-0.534393 6.383222 -0.118113\n-0.633042 0.589014 4.969601\nZn Co O\n4 4 12\ndirect\n0.219376 0.587717 0.696237 Zn\n0.412283 0.780624 0.196237 Zn\n0.587718 0.219375 0.803763 Zn\n0.780625 0.412283 0.303763 Zn\n0.085863 0.085862 0.750000 Co\n0.254562 0.254562 0.250000 Co\n0.745439 0.745438 0.750000 Co\n0.914138 0.914137 0.250000 Co\n0.814983 0.018916 0.888603 O\n0.731900 0.478897 0.655567 O\n0.521103 0.268101 0.155567 O\n0.665892 0.873528 0.407208 O\n0.334109 0.126472 0.592791 O\n0.126472 0.334108 0.907208 O\n0.268101 0.521103 0.344433 O\n0.185018 0.981084 0.111397 O\n0.873529 0.665892 0.092791 O\n0.018916 0.814982 0.611397 O\n0.478898 0.731899 0.844433 O\n0.981085 0.185018 0.388603 O\n",
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"structure_string": "Rb4 Nb4 O12\n1.0\n4.885149 4.307932 -0.034854\n-4.885149 4.307932 0.034854\n-0.762156 0.000000 8.128979\nRb Nb O\n4 4 12\ndirect\n0.336721 0.663279 0.767268 Rb\n0.231489 0.231489 0.500000 Rb\n0.768510 0.768511 0.500000 Rb\n0.663279 0.336721 0.232732 Rb\n0.261603 0.738397 0.203073 Nb\n0.189328 0.189328 0.000000 Nb\n0.810672 0.810672 0.000000 Nb\n0.738396 0.261603 0.796927 Nb\n0.291405 0.045578 0.216325 O\n0.954421 0.708595 0.216325 O\n0.771694 0.548884 0.893772 O\n0.451116 0.228306 0.893772 O\n0.228306 0.451116 0.106229 O\n0.334439 0.665560 0.419012 O\n0.708594 0.954422 0.783675 O\n0.045578 0.291405 0.783675 O\n0.665560 0.334440 0.580988 O\n0.121851 0.878149 0.947007 O\n0.548884 0.771694 0.106229 O\n0.878148 0.121851 0.052993 O\n",
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"structure_string": "Zn2 Co2 Si4 O12\n1.0\n5.139354 0.119213 1.187678\n1.425886 6.517269 0.541967\n0.158268 -0.094220 6.690871\nZn Co Si O\n2 2 4 12\ndirect\n0.750000 0.242086 0.757914 Zn\n0.250002 0.757914 0.242087 Zn\n0.249999 0.092652 0.907349 Co\n0.749999 0.907349 0.092652 Co\n0.239923 0.217272 0.390771 Si\n0.260077 0.609229 0.782729 Si\n0.739923 0.390770 0.217272 Si\n0.760078 0.782728 0.609230 Si\n0.647656 0.961311 0.788690 O\n0.852345 0.211309 0.038690 O\n0.626020 0.623457 0.136653 O\n0.873979 0.863348 0.376544 O\n0.373980 0.376542 0.863348 O\n0.010712 0.609956 0.675316 O\n0.989287 0.390044 0.324685 O\n0.510713 0.675316 0.609957 O\n0.352344 0.038689 0.211311 O\n0.489289 0.324685 0.390044 O\n0.126021 0.136651 0.623457 O\n0.147657 0.788690 0.961311 O\n",
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"structure_string": "Nd1 Al3 B4 O12\n1.0\n5.773030 -0.003831 -1.467945\n-1.887029 5.455916 -1.467945\n-0.002730 -0.003831 5.956739\nNd Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.556147 0.443854 Al\n0.443854 0.000000 0.556146 Al\n0.556146 0.443854 -0.000001 Al\n0.058501 0.500001 0.941499 B\n0.500000 0.500001 0.499999 B\n0.941499 0.058501 0.499999 B\n0.500000 0.941500 0.058500 B\n0.774153 0.027788 0.620819 O\n0.620819 0.774154 0.027786 O\n0.027788 0.620820 0.774153 O\n0.351603 0.648398 0.499999 O\n0.648397 0.500001 0.351602 O\n0.089938 0.910063 0.499999 O\n0.500000 0.089938 0.910062 O\n0.910062 0.500001 0.089937 O\n0.972213 0.225848 0.379180 O\n0.379181 0.972213 0.225846 O\n0.225847 0.379181 0.972212 O\n0.500000 0.351604 0.648396 O\n",
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"structure_string": "Sr2 B5 H2 O11\n1.0\n4.021415 4.054197 -3.124082\n-4.021415 4.054197 3.124082\n0.016811 0.000000 6.378080\nSr B H O\n2 5 2 11\ndirect\n0.838086 0.243831 0.086048 Sr\n0.243831 0.838087 0.913951 Sr\n0.749860 0.897658 0.743962 B\n0.897658 0.749860 0.256038 B\n0.653373 0.653373 0.500000 B\n0.809460 0.336791 0.496091 B\n0.336790 0.809460 0.503909 B\n0.301481 0.373652 0.744883 H\n0.373652 0.301482 0.255117 H\n0.497522 0.911251 0.665483 O\n0.911251 0.497523 0.334516 O\n0.899464 0.899464 -0.000000 O\n0.799668 0.693057 0.737061 O\n0.401203 0.690197 0.416209 O\n0.108137 0.825012 0.450104 O\n0.825012 0.108137 0.549896 O\n0.690197 0.401203 0.583791 O\n0.386151 0.243313 0.916092 O\n0.693057 0.799668 0.262939 O\n0.243313 0.386151 0.083908 O\n",
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{
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"structure_string": "Sb8 S8 O4\n1.0\n5.880387 -0.056315 0.051978\n-2.787369 7.707376 0.003855\n-2.521502 -3.091135 10.002263\nSb S O\n8 8 4\ndirect\n0.336142 0.355782 0.100549 Sb\n0.663858 0.644218 0.899451 Sb\n0.360849 0.870261 0.134423 Sb\n0.639151 0.129739 0.865577 Sb\n0.982563 0.338448 0.367781 Sb\n0.017438 0.661551 0.632219 Sb\n0.963833 0.832022 0.366433 Sb\n0.036168 0.167978 0.633568 Sb\n0.482593 0.705297 0.304934 S\n0.517408 0.294702 0.695066 S\n0.497981 0.191302 0.298292 S\n0.502019 0.808697 0.701708 S\n0.225152 0.524292 0.912866 S\n0.774659 0.954682 0.087505 S\n0.774848 0.475707 0.087134 S\n0.225342 0.045317 0.912495 S\n0.961171 0.099593 0.430796 O\n0.926425 0.586779 0.428708 O\n0.073576 0.413220 0.571293 O\n0.038830 0.900406 0.569205 O\n",
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"volume": 290.5683293912448,
"volume_molar": 8.749216899960606,
"formula_full": "Sb4 H4 O12",
"formula_reduced": "SbHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.19571532,
"spacegroup": 141
}
]
}