32 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.57941358390266 stress="-0.001730102049903772 0.00022483905489227048 -9.165598016764418e-05 0.00022483905489227048 -0.0016291954375049688 -0.00018727657484864902 -9.165598016764418e-05 -0.00018727657484864902 -0.0016933919353815362" free_energy=-89.57941358390266 pbc="F F F" U 20.88909689 21.13714415 21.07420351 -2.66871059 -4.64552786 -6.25627766 U 23.11543713 22.56703166 21.13708343 -4.81189137 8.50183519 -3.73326638 U 22.56120567 20.89345311 22.88687053 3.80515810 -6.07128798 3.78206583 U 20.97882984 22.72221844 22.72919618 -5.67192934 6.82185844 3.46553468 U 24.87472952 21.24082058 21.21260583 7.94987010 -6.46184068 -1.26835246 U 27.04957468 22.81036064 20.86632813 0.06662574 0.25366732 -0.18767578 U 26.78802619 21.22277084 23.18584377 2.01510665 -7.50871638 -7.66206417 U 25.18362810 23.19581920 23.39309106 -3.37234172 -4.33957716 -2.48475559 U 21.41261807 25.03125126 20.96445338 -0.91742594 0.15172621 -0.87274421 U 23.20996341 26.99207130 21.15300231 -2.30213864 2.10659031 -2.82140759 U 23.03848316 24.95774659 23.12799282 0.09136943 -1.59578056 -4.46062599 U 20.81302187 26.94106395 22.68375486 0.08456492 0.47799265 0.07368095 U 25.19178619 25.17895518 21.29140871 -3.61877057 -3.98619961 -9.91887086 U 26.96110850 26.90494817 20.97135533 1.37099940 1.00186046 -0.56803005 U 26.78091226 25.01658454 22.96603997 9.93727685 0.32865861 1.81037835 U 24.80598025 26.82157598 23.01361598 1.23050159 8.04528160 1.73801480 U 20.79056778 21.13056324 25.12318467 -2.31372552 -3.85595383 -2.09224394 U 22.63991187 22.94277940 24.80877158 2.04750745 -0.31225423 2.32390170 U 22.82970885 20.87418413 26.71640111 0.53534901 -0.59260854 0.97076462 U 20.79352531 22.70494220 26.87293214 -0.19825539 3.28124462 3.04480221 U 25.27219963 20.93381326 25.13132919 -3.79231981 -2.84655181 0.50846444 U 27.25978669 22.72592512 24.78504734 5.62008190 6.55347774 6.70086086 U 26.95081786 21.39698958 26.91439828 0.69977013 -0.46596890 2.26310767 U 24.67786600 22.88110047 26.94096973 0.11160394 0.13091507 0.99439877 U 21.23171545 25.18190327 24.59879924 -6.58150695 0.07631481 2.89019127 U 23.21219253 26.92485375 25.12990665 -2.06144836 5.16826731 -0.82575176 U 22.78220450 25.28278197 27.06210000 2.94828728 -6.90016359 2.76161481 U 21.13362859 26.82702941 26.98695988 -5.10530154 4.22031531 0.06745611 U 25.01364665 25.05473499 24.91561068 -0.38555765 -1.17235813 5.04962435 U 26.86276144 26.90480033 24.89822649 2.02022613 2.43594093 0.28017308 U 26.79869006 25.11041876 26.76735611 1.87088895 -1.30934532 1.64992404 U 24.83533445 26.74148635 27.08611608 1.39613578 2.50818801 2.77710788