64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.849415134194667 stress="7.152829033854876e-05 -2.9711291860314536e-05 -1.9764926772320297e-05 -2.9711291860314536e-05 5.383817737014055e-05 -5.303265152590313e-06 -1.9764926772320297e-05 -5.303265152590313e-06 8.888643429221397e-05" free_energy=-11.849415134194667 pbc="F F F" H 35.59659101 34.94648683 35.10954138 0.00013700 -0.00635049 -0.00345207 H 36.44459535 36.78324421 36.32998701 -0.03636263 -0.00734824 0.03849575 H 37.92701379 37.54820353 35.20099123 0.01307255 0.00571501 -0.06996050 H 38.55589524 38.53874993 36.66265278 6.38375445 -5.54175675 0.01842199 H 37.90424529 34.90229052 36.75725883 0.00069904 0.00098061 0.00939351 H 38.79155283 35.72088216 39.06405160 4.19478731 -2.44026061 4.54852289 H 34.81180744 38.11105005 37.66720080 0.00263729 0.00392462 0.00264752 H 36.54877477 38.99146864 39.49538486 0.03805156 -0.00501307 -0.02386799 H 39.22262088 34.84433686 34.78209625 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37.36035184 -0.00432164 -0.00238221 -0.00860072 H 36.38817919 43.08807877 38.84280623 -0.03540301 0.00781451 -0.01989746 H 39.85275911 40.12872136 35.10362349 -0.03029202 -0.03877390 -0.01771156 H 41.00439459 41.55820902 35.96963622 -3.46303681 3.01300378 6.32329025 H 42.68414656 42.04529633 35.33228837 0.00774155 -0.00846807 -0.04655660 H 42.96378253 43.81923900 36.44461192 0.00103506 0.02519412 0.02360019 H 42.58437848 40.60887198 36.90930562 0.00387902 -0.03811990 0.03863113 H 43.65111930 41.49291844 38.21949265 0.01228226 0.01350836 0.00952075 H 40.38688112 42.08824509 37.10112862 3.44550637 -2.95826714 -6.30883167 H 41.76246425 44.03497378 38.91395590 -0.00323619 -0.00874208 -0.00209024 H 35.37938147 34.87628085 39.34608841 0.00571526 0.00474315 -0.00036877 H 36.65811398 36.25780517 41.25883541 0.80948712 -1.29663592 1.15114518 H 37.90565462 37.01927222 39.86230136 0.07477508 -0.03428533 -0.07341327 H 39.37537994 39.09206081 41.30740133 -0.00073899 0.00386604 -0.00159967 H 37.39758232 35.13728380 42.20427791 -0.85250180 1.30646152 -1.10138487 H 39.27650033 36.73571110 43.63449254 2.72850965 1.73156020 -6.73277483 H 35.58193300 37.40919593 42.24908405 0.01120511 -0.04876598 -0.04526640 H 36.26079253 38.94752155 43.51070123 0.01352019 0.02755101 0.02153546 H 39.52038785 35.28966064 39.84018430 -4.23579902 2.50073659 -4.51853335 H 40.72586055 35.84333969 41.77993784 -0.12923590 0.16933358 0.11342207 H 42.37331116 38.01716336 40.02056924 -0.57378987 0.71062500 -0.14988366 H 43.37949458 39.14516710 40.90058390 -0.33615081 -0.38063583 -0.30024267 H 42.15854799 35.36736941 42.89812835 -0.02302163 -0.01145495 -0.00973182 H 43.50433480 37.08702838 43.32873354 0.00822903 0.02152052 0.00060981 H 39.72117442 37.01715113 42.53857341 -2.58994696 -1.89873567 6.62147634 H 41.42705900 38.99205118 44.07903425 -0.00430514 -0.00904009 0.00039654 H 34.95458658 39.48319324 40.70102813 -0.05819878 -0.04548554 0.01471256 H 35.75916562 41.25197405 41.16076442 0.01316124 0.04586463 -0.01497583 H 38.04085833 42.60433934 39.81609230 0.69438418 -1.72089229 -1.16846710 H 38.67372912 43.66793781 41.25910216 -0.01188845 0.02419427 0.00498658 H 37.33161854 40.55297378 41.97874760 0.02075676 -0.00637735 -0.00950908 H 38.00874310 41.30552722 44.08965877 0.00240821 0.00522973 0.00425681 H 35.55478114 42.95363863 42.53301044 0.76375298 0.88831185 1.80159243 H 36.13614554 43.62018509 43.89954319 -0.75779704 -0.87577674 -1.79050914 H 40.03335123 40.93945546 39.65278102 -0.77489365 0.19643460 -0.38616969 H 41.19774168 41.91704250 41.26227964 -1.65101628 1.10673242 1.58153201 H 42.50842636 41.80158853 40.29763519 -1.37040330 0.08662064 0.99250927 H 43.49365209 43.86445969 40.80610967 0.00241859 0.00575353 0.00473413 H 42.21464767 40.49531514 42.43500832 -0.02666747 -0.02715574 -0.01301127 H 43.63922423 40.93526728 43.70148980 0.03339923 0.01135602 0.03022877 H 40.09588739 42.33630827 42.20587310 2.99779404 -1.20283194 -2.59209455 H 41.54737339 43.06655911 43.63474814 0.02172585 0.00563624 0.01582975