108 Lattice="22.99823359281389 0.0 0.0 0.0 22.99823359281389 0.0 0.0 0.0 22.99823359281389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.297129100536004 stress="-0.22423558567868895 -0.05245763784944546 -0.02777797552539285 -0.05245763784944546 -0.19575546675560318 -0.0009612738101871798 -0.02777797552539285 -0.0009612738101871798 -0.18658484944753628" pbc="F F F" K 0.05703535 -0.07322303 0.01714675 -0.03061326 -0.02596006 -0.02269938 K 3.79985344 3.77416329 0.01678299 0.04767410 0.06902821 -0.06657757 K 3.89649572 0.06112909 3.77139530 0.02082502 -0.07031069 0.07474363 K -0.06493861 3.85492734 3.83867425 -0.05330999 0.04154206 0.04106052 K 7.73371293 -0.00927824 0.07335548 0.01756113 -0.03551111 -0.04627500 K 11.53382647 3.90940665 0.07655902 -0.01643961 0.03223734 -0.04395990 K 11.55128077 -0.05419405 3.90507363 -0.01208543 -0.03934347 0.04371954 K 7.59549848 3.78774476 3.84353307 0.04719367 0.09495000 0.07005985 K 15.39567432 0.06713619 0.01818853 -0.05945136 -0.05463086 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