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{
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"structure_string": "Lu1 Sc1 B2 O6\n1.0\n4.413288 -0.012555 3.951449\n1.758246 4.047943 3.951449\n-0.019201 -0.012555 5.923740\nLu Sc B O\n1 1 2 6\ndirect\n0.500001 0.499998 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.253066 0.253065 0.253065 B\n0.746937 0.746932 0.746935 B\n0.543142 0.972145 0.241070 O\n0.241071 0.543138 0.972147 O\n0.972149 0.241068 0.543141 O\n0.758931 0.456858 0.027853 O\n0.027854 0.758929 0.456860 O\n0.456861 0.027851 0.758930 O\n",
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"structure_string": "Sn1 H2 C2 O6\n1.0\n4.444292 0.062857 1.928997\n1.397873 4.774620 2.768152\n0.192800 0.142391 5.685534\nSn H C O\n1 2 2 6\ndirect\n0.522899 0.081687 0.666418 Sn\n-0.004961 0.689441 0.598643 H\n0.051160 0.149764 0.058737 H\n0.436220 0.532982 0.118260 C\n0.609569 0.629643 0.215328 C\n0.944717 0.893092 0.469352 O\n0.101176 0.278905 0.854998 O\n0.370138 0.694479 0.881984 O\n0.369815 0.296600 0.282722 O\n0.675630 0.865776 0.053988 O\n0.675992 0.465021 0.451844 O\n",
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{
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"structure_string": "Pd1 N1\n1.0\n2.771111 -0.000000 0.000000\n0.000000 2.771111 -0.000000\n-0.000000 -0.000000 2.771111\nPd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 N\n",
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"structure_string": "Li4 Mn4 Al4 O12\n1.0\n5.116860 0.267697 -1.402088\n2.494814 5.094029 -1.648648\n0.355212 -0.209459 10.001530\nLi Mn Al O\n4 4 4 12\ndirect\n0.632051 0.444156 0.873799 Li\n0.132053 0.944154 0.373799 Li\n0.367948 0.555844 0.126200 Li\n0.867946 0.055847 0.626201 Li\n0.958140 0.463922 0.202782 Mn\n0.041859 0.536079 0.797217 Mn\n0.458137 0.963923 0.702781 Mn\n0.541861 0.036078 0.297218 Mn\n0.207845 0.035607 0.956454 Al\n0.707844 0.535604 0.456454 Al\n0.792154 0.964394 0.043546 Al\n0.292154 0.464397 0.543545 Al\n0.179912 0.748877 0.967207 O\n0.439833 0.317140 0.697398 O\n0.939833 0.817139 0.197396 O\n0.560166 0.682861 0.302601 O\n0.060166 0.182861 0.802603 O\n0.615466 0.811441 0.895252 O\n0.115466 0.311439 0.395252 O\n0.384532 0.188560 0.104748 O\n0.884532 0.688562 0.604748 O\n0.820086 0.251123 0.032793 O\n0.320086 0.751123 0.532793 O\n0.679912 0.248878 0.467207 O\n",
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"created_at": "2022-09-04T14:36:45.433173Z",
"updated_at": "2022-09-04T14:36:45.433196Z",
"structure_string": "Mn6 O7 F5\n1.0\n-4.654619 4.654619 3.017916\n-0.049690 4.601389 -3.012349\n-4.601389 0.049690 -3.012349\nMn O F\n6 7 5\ndirect\n0.825030 0.700219 0.700219 Mn\n0.672028 0.339333 0.339333 Mn\n0.314171 0.647047 0.647047 Mn\n0.184768 0.309430 0.309430 Mn\n0.495708 0.997810 0.997810 Mn\n0.001505 0.005523 0.005523 Mn\n0.665602 0.647584 0.036826 O\n0.332185 0.956425 0.351309 O\n0.377637 0.422400 0.422400 O\n0.965469 0.231592 0.231592 O\n0.332185 0.351309 0.956425 O\n0.665602 0.036826 0.647584 O\n0.027676 0.778603 0.778603 O\n-0.000058 0.320913 0.691985 F\n0.300567 0.880734 0.880734 F\n0.637498 0.579947 0.579947 F\n0.702487 0.102321 0.102321 F\n-0.000058 0.691985 0.320913 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.652339159045567,
"density_atomic": 0.09397905809272762,
"volume": 191.53203240491823,
"volume_molar": 6.4079603288405504,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.78838218670977,
"spacegroup": 8
}
]
}