108 Lattice="22.89839702326148 0.0 0.0 0.0 22.89839702326148 0.0 0.0 0.0 22.89839702326148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.384792398941705 stress="-0.034855206999699184 -0.027667706075574172 -0.023413477666500926 -0.027667706075574172 -0.004414852463895613 0.0117546960984658 -0.023413477666500926 0.0117546960984658 0.08494462380766565" pbc="F F F" K -0.04805465 -0.05697099 -0.05297294 -0.02033458 -0.01988567 -0.02131900 K 3.86980726 3.76141979 -0.01362038 0.04590009 0.06783740 -0.06755463 K 3.79386201 0.06646613 3.77402178 0.03255452 -0.06996403 0.07367715 K 0.00299212 3.82708150 3.75926302 -0.06108806 0.04736881 0.07264604 K 7.55767332 -0.03097716 0.06488247 0.02538132 -0.04498315 -0.04834853 K 11.48339308 3.76870528 -0.07421084 -0.02075307 0.05481738 -0.03037421 K 11.38075463 0.01366728 3.84263041 0.00885782 -0.04648563 0.05388539 K 7.63273521 3.75870754 3.84830177 0.02144361 0.11088475 0.06895802 K 15.23887288 -0.05294777 -0.04701834 -0.03802947 -0.04410493 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