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{
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"structure_string": "Ba1 Pb2 C2 O6 F2\n1.0\n4.924220 -0.022563 6.705105\n2.181344 4.414768 6.705105\n-0.036502 -0.022563 8.318956\nBa Pb C O F\n1 2 2 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.214478 0.214479 0.214478 Pb\n0.785521 0.785523 0.785523 Pb\n0.431161 0.431162 0.431162 C\n0.568838 0.568840 0.568839 C\n0.719179 0.288600 0.288600 O\n0.280820 0.711402 0.711401 O\n0.288599 0.288600 0.719179 O\n0.711400 0.711402 0.280822 O\n0.711400 0.280822 0.711401 O\n0.288599 0.719180 0.288600 O\n0.311364 0.311365 0.311365 F\n0.688635 0.688637 0.688636 F\n",
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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.405860 0.000002 -0.000000\n-1.702929 2.949559 -0.000011\n-0.000005 -0.000167 36.672182\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333349 0.666699 0.331053 Te\n0.333358 0.666723 0.709089 Te\n0.333344 0.666690 0.228630 Te\n0.333338 0.666680 0.606405 Te\n0.333317 0.666630 0.096009 Mo\n0.666677 0.333356 0.279919 Mo\n0.333326 0.666651 0.469221 W\n0.666678 0.333363 0.657819 W\n0.666672 0.333349 0.424171 Se\n0.666633 0.333268 0.514324 Se\n0.666631 0.333263 0.055099 S\n0.666664 0.333325 0.137008 S\n",
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"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
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"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.294157597240715,
"density_atomic": 0.0984388210351764,
"volume": 243.8062519198983,
"volume_molar": 6.117648196790199,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy_above_hull": 3.4060037315613023,
"spacegroup": 1
}
]
}