108 Lattice="22.99823578609636 0.0 0.0 0.0 22.99823578609636 0.0 0.0 0.0 22.99823578609636" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.385794648075844 stress="0.1344414915248437 0.13893056636137135 -0.02295803379284056 0.13893056636137135 0.07999465193516286 0.03865410460616481 -0.02295803379284056 0.03865410460616481 0.007033934788257756" pbc="F F F" K -0.01668323 -0.06100428 -0.00226902 -0.02632631 -0.02220681 -0.01822226 K 3.76013944 3.76068018 0.05380450 0.06449461 0.06248067 -0.05168404 K 3.78851209 -0.00542216 3.88197657 0.06478706 -0.05020889 0.04182116 K -0.07409889 3.86675881 3.89248590 -0.04905118 0.04412741 0.03469163 K 7.73518855 -0.06198227 -0.04931563 -0.01155748 -0.03237746 -0.02529989 K 11.44155114 3.77895235 0.01297770 0.00221997 0.06342163 -0.05377981 K 11.53242031 -0.04994302 3.80712605 -0.00748165 -0.03600814 0.07240216 K 7.70777165 3.83737251 3.83503406 0.00233480 0.06400956 0.08249002 K 15.33774230 -0.06403969 -0.03235496 -0.04006115 -0.04011574 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