108 Lattice="22.998232740901837 0.0 0.0 0.0 22.998232740901837 0.0 0.0 0.0 22.998232740901837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.16655004842392 stress="-7.890474051898945e-05 -3.8859549659348946e-06 -1.0411948455697782e-05 -3.8859549659348946e-06 -8.163761898629937e-05 -6.919330911509038e-06 -1.0411948455697782e-05 -6.919330911509038e-06 -7.943042088825422e-05" free_energy=-44.16655004842392 pbc="F F F" K 0.04336541 0.01943182 0.06244303 -0.03020351 -0.03465958 -0.03596267 K 3.87812053 3.79223361 0.04535226 0.04177014 0.07042099 -0.06118280 K 3.81601370 0.02924676 3.89348592 0.07201593 -0.06939643 0.05749564 K 0.07489943 3.75643241 3.81998955 -0.07474606 0.08275710 0.04468795 K 7.56521618 0.03574225 0.07478798 0.01777464 -0.05044384 -0.04889953 K 11.52409502 3.78973686 0.06244827 -0.01196792 0.07172300 -0.06270636 K 11.44505565 0.05134260 3.79691009 0.00736873 -0.06485920 0.08469522 K 7.77603570 3.78390949 3.84884040 -0.02529540 0.09544195 0.08456628 K 15.28744670 0.01551123 0.06148624 -0.03664420 -0.05565096 -0.05071865 K 19.10409078 3.77426817 0.01350212 0.05300495 0.04459939 -0.04773339 K 19.09295516 0.00411426 3.87003422 0.05221878 -0.05931957 0.03523105 K 15.37371517 3.83805434 3.88118059 -0.08461271 0.06705156 0.06042110 K 0.05253101 7.77008291 0.00652558 -0.04587845 -0.01328907 -0.03911809 K 3.87109850 11.46166504 0.00702387 0.05536811 0.00440898 -0.05528072 K 3.76682648 7.72498601 3.78711405 0.09888770 -0.00369701 0.09821267 K 0.06738638 11.53924307 3.84781141 -0.04871019 -0.01384607 0.07261049 K 7.64619814 7.62495001 0.06603123 0.03004187 0.01463794 -0.03007151 K 11.52594596 11.56988796 0.05369638 -0.01708741 -0.03299686 -0.03227664 K 11.54946211 7.59889585 3.86799403 -0.02097494 0.04261952 0.07158550 K 7.64812857 11.50493751 3.79774810 0.02069653 -0.02579048 0.10292032 K 15.35729923 7.65369588 0.03356316 -0.07430217 0.00678542 -0.04990429 K 19.15693591 11.37100009 0.06692407 0.04048744 0.01523559 -0.04997392 K 19.18331762 7.71316132 3.80682317 0.05273845 -0.00594951 0.06543175 K 15.32046181 11.49312120 3.82661953 -0.08152496 -0.01896368 0.08253955 K 0.04998594 15.33431231 0.07361712 -0.05395355 -0.04745096 -0.05789542 K 3.80742941 19.11573773 0.05994100 0.04714664 0.05898037 -0.05564913 K 3.85431728 15.37775571 3.83398746 0.06995551 -0.09229565 0.08765041 K 0.03262069 19.09183655 3.88610867 -0.05756025 0.05561791 0.04217947 K 7.62969394 15.28530920 0.06832309 0.01992980 -0.04494951 -0.05713717 K 11.53886676 19.10282538 0.02670647 -0.01935738 0.03714276 -0.03938565 K 11.48172912 15.32753200 3.89594136 -0.01288673 -0.06528602 0.07218620 K 7.68518189 19.11880422 3.84568297 0.00909391 0.05891889 0.05326846 K 15.34550811 15.34408883 0.05183899 -0.04412730 -0.06176331 -0.07399432 K 19.19038983 19.23639717 0.00683462 0.02772683 0.02458957 -0.03098413 K 19.12637481 15.35029745 3.75741224 0.07250382 -0.06116804 0.05420083 K 15.38680662 19.12145795 3.76571139 -0.07687377 0.07000847 0.07733067 K 0.06192804 0.05954272 7.64065887 -0.04167069 -0.05525423 0.01655895 K 3.81656991 3.90798227 7.63565256 0.10749709 0.06756985 0.01128733 K 3.90062058 0.05761082 11.52992479 0.04427686 -0.04824025 -0.01952881 K 0.00767619 3.77465903 11.38688935 -0.05492937 0.05725625 0.02240714 K 7.66189900 0.06773446 7.76674510 0.01488786 -0.03362200 -0.00168052 K 11.51716061 3.84567856 7.65322360 -0.00712977 0.07814452 0.03289765 K 11.53024408 0.02684430 11.53661942 -0.02137445 -0.03115671 -0.02195997 K 7.69261804 3.88575990 11.49945029 0.00471098 0.08531418 -0.02378063 K 15.38363597 0.05119116 7.78743380 -0.07476878 -0.06543765 -0.01275353 K 19.10605683 3.82181308 7.57711332 0.07124222 0.06130838 0.02975612 K 19.17325868 0.04278119 11.64163473 0.04932375 -0.04315889 -0.01914516 K 15.39995538 3.77026395 11.44210810 -0.09497786 0.11926879 0.01304347 K 0.07008790 7.60202705 7.70109301 -0.04387580 0.03367828 -0.01016902 K 3.90478559 11.51855904 7.73568466 0.08206376 -0.02353681 0.00089014 K 3.76714136 7.59753063 11.50881451 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