108 Lattice="8.528928153770813 0.0 0.0 0.0 8.528928153770813 0.0 0.0 0.0 8.528928153770813" Properties=species:S:1:pos:R:3:forces:R:3 energy=34960.12795442897 stress="-229.13004810061884 -3.853807762322263 -0.28434268107163235 -3.853807762322263 -228.14971188037052 -0.16138423067232913 -0.28434268107163235 -0.16138423067232913 -229.1862803186944" free_energy=34960.12795442897 pbc="F F F" Kr 0.01096344 0.03844623 0.02298144 -954.54306436 -843.32628092 -758.74626676 Kr 1.40931179 1.36823823 0.05232530 171.54995545 759.28214375 -1855.45066162 Kr 1.41928157 0.03293677 1.38677400 -110.08884881 -1711.16652160 628.97679117 Kr 0.02915737 1.46422853 1.41347115 -1377.59524833 -58.58366404 394.25655514 Kr 2.81840353 0.00670462 0.04654491 237.20771307 -1193.39118322 -1315.43342760 Kr 4.22668722 1.46434080 0.00095143 403.35721145 -338.69184313 -1426.79602461 Kr 4.27349580 0.04780839 1.36504917 -219.66114578 -1305.73457833 393.90300176 Kr 2.80866251 1.41602092 1.38200613 299.05599354 173.19565666 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