108 Lattice="22.89839418840888 0.0 0.0 0.0 22.89839418840888 0.0 0.0 0.0 22.89839418840888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.304220019565214 stress="-0.07777908256075344 0.03465844775424276 0.12109816983573829 0.03465844775424276 -0.005071279570429965 0.007955202512068382 0.12109816983573829 0.007955202512068382 -0.01675258098170518" pbc="F F F" K 0.04080847 -0.07169259 0.02955291 -0.02675524 -0.02532754 -0.03323510 K 3.79682349 3.87786408 0.07025291 0.06681640 0.03725434 -0.07871232 K 3.80294102 -0.00663728 3.77177227 0.05399270 -0.06987213 0.06872071 K -0.03424801 3.77371883 3.77562914 -0.07417462 0.05366712 0.05718594 K 7.62182258 -0.05251209 0.05139537 0.01549200 -0.02563072 -0.03796994 K 11.45136809 3.88776670 -0.01018346 -0.01530525 0.02839145 -0.03690865 K 11.49909168 -0.06169853 3.83347607 -0.02092630 -0.03474482 0.03970011 K 7.58265917 3.84601806 3.80695140 0.04461394 0.07257908 0.07818944 K 15.24974795 -0.00618033 0.04531453 -0.04034497 -0.04749718 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