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{
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{
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{
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"structure_string": "Cd1 H4 C4 O4\n1.0\n3.587550 0.104707 0.637874\n0.682357 4.734295 0.625042\n0.044921 0.181196 7.451775\nCd H C O\n1 4 4 4\ndirect\n0.828083 0.449627 0.306017 Cd\n0.383756 0.019902 0.824309 H\n-0.006423 0.928601 0.763761 H\n0.734644 0.509321 0.707323 H\n0.273418 0.435295 0.773972 H\n0.441896 -0.001309 0.540570 C\n0.303030 0.883975 0.737150 C\n0.463966 0.573631 0.794054 C\n0.526321 0.507957 0.992401 C\n0.299568 0.261379 0.487422 O\n0.712468 0.863278 0.440721 O\n0.325139 0.659476 0.115001 O\n0.790045 0.306029 0.031834 O\n",
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{
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"structure_string": "Co4 O8\n1.0\n2.769779 0.000000 0.000000\n-1.384891 4.535004 -0.000000\n-0.000000 -0.000000 9.227363\nCo O\n4 8\ndirect\n0.865879 0.731759 0.074773 Co\n0.134121 0.268240 0.925227 Co\n0.865879 0.731759 0.425227 Co\n0.134121 0.268240 0.574772 Co\n0.235166 0.470330 0.391288 O\n0.764834 0.529669 0.608711 O\n0.764834 0.529669 0.891288 O\n0.235166 0.470330 0.108711 O\n0.944651 0.889300 0.250000 O\n0.055349 0.110699 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:37:29.092862Z",
"structure_string": "Li6 P2 O8\n1.0\n4.850096 0.000000 0.000000\n0.000000 5.227208 0.000000\n0.000000 0.000000 6.095278\nLi P O\n6 2 8\ndirect\n0.509599 0.840818 0.000000 Li\n0.009599 0.159182 0.500000 Li\n0.508770 0.327793 0.252661 Li\n0.008769 0.672207 0.247339 Li\n0.008769 0.672207 0.752661 Li\n0.508770 0.327793 0.747340 Li\n0.501287 0.825626 0.500000 P\n0.001286 0.174374 0.000000 P\n0.107923 0.313961 0.790665 O\n0.603681 0.107738 0.500000 O\n0.180951 0.820297 0.500000 O\n0.680951 0.179703 0.000000 O\n0.607923 0.686039 0.290665 O\n0.107923 0.313961 0.209335 O\n0.103680 0.892263 0.000000 O\n0.607923 0.686039 0.709335 O\n",
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"structure_string": "Mn8 O14 F2\n1.0\n5.413726 0.000000 0.000000\n0.000000 4.279912 2.351781\n0.000000 -0.006709 10.000135\nMn O F\n8 14 2\ndirect\n0.833822 0.248216 0.006044 Mn\n0.142059 0.725920 0.005053 Mn\n0.631467 0.520111 0.241487 Mn\n0.348690 0.997232 0.254729 Mn\n0.166178 0.248215 0.506043 Mn\n0.857942 0.725920 0.505053 Mn\n0.651311 0.997232 0.754729 Mn\n0.368534 0.520111 0.741487 Mn\n0.884675 0.689156 0.885253 O\n0.384120 0.715405 0.865580 O\n0.613616 0.218063 0.866127 O\n0.394679 0.289388 0.633673 O\n0.622073 0.789683 0.632075 O\n0.122319 0.808223 0.613882 O\n0.891213 0.295649 0.618498 O\n0.377928 0.789683 0.132076 O\n0.386385 0.218063 0.366127 O\n0.615881 0.715405 0.365581 O\n0.605322 0.289388 0.133673 O\n0.108788 0.295649 0.118498 O\n0.877682 0.808223 0.113883 O\n0.115325 0.689156 0.385254 O\n0.880481 0.202947 0.377594 F\n0.119520 0.202947 0.877594 F\n",
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"structure_string": "Li1 Mn1 O2\n1.0\n2.891075 -0.000000 4.305086\n1.311403 2.576536 4.305086\n-0.000000 -0.000000 5.185757\nLi Mn O\n1 1 2\ndirect\n0.500000 0.500003 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.257544 0.257543 0.257543 O\n0.742456 0.742455 0.742461 O\n",
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"structure_string": "Mo2 H8 O10\n1.0\n4.038469 -0.136300 0.030474\n-1.396882 6.420894 0.078539\n-0.129545 -0.237742 7.498284\nMo H O\n2 8 10\ndirect\n0.921169 0.006835 0.749792 Mo\n0.078832 -0.006835 0.250207 Mo\n0.239511 0.375654 0.153284 H\n0.266431 0.381060 0.646886 H\n0.760490 0.624346 0.846715 H\n0.733571 0.618940 0.353113 H\n0.331427 0.414536 0.404074 H\n0.338749 0.419062 0.903498 H\n0.661252 0.580938 0.096501 H\n0.668574 0.585464 0.595925 H\n0.123858 0.295490 0.260268 O\n0.000000 0.000000 0.000000 O\n0.000001 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500001 0.500000 0.500000 O\n0.497152 0.006478 0.752248 O\n0.502849 -0.006478 0.247751 O\n0.876144 0.704510 0.739731 O\n0.128041 0.301962 0.750888 O\n0.871960 0.698037 0.249111 O\n",
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{
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"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n5.706186 0.000146 0.000046\n-2.852962 4.941515 -0.000173\n-0.000116 0.000088 9.588293\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333340 0.666682 0.899225 Li\n-0.000033 0.000040 0.992253 Li\n0.000018 -0.000010 0.492251 Li\n0.666662 0.333348 0.399223 Li\n0.826191 0.652329 0.715647 Fe\n0.347693 0.173835 0.715645 Fe\n0.826194 0.173835 0.715651 Fe\n0.173809 0.347686 0.215647 Fe\n0.173813 0.826188 0.215645 Fe\n0.652310 0.826189 0.215648 Fe\n0.333345 0.666672 0.493663 Sb\n0.666655 0.333356 0.993662 Sb\n0.316705 0.158387 0.100387 O\n0.841613 0.683303 0.100390 O\n0.666682 0.333326 0.605073 O\n0.515387 0.030710 0.836775 O\n0.515368 0.484667 0.836760 O\n0.683299 0.841637 0.600391 O\n0.484636 0.515364 0.336764 O\n0.030689 0.515377 0.336773 O\n0.158377 0.316720 0.600396 O\n0.000039 0.000001 0.805265 O\n-0.000018 0.000020 0.305262 O\n0.333308 0.666682 0.105073 O\n0.969308 0.484640 0.836784 O\n0.158385 0.841626 0.600411 O\n0.484623 0.969312 0.336774 O\n0.841605 0.158386 0.100411 O\n",
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"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.757428614285714,
"spacegroup": 186
}
]
}