108 Lattice="22.998233584952064 0.0 0.0 0.0 22.998233584952064 0.0 0.0 0.0 22.998233584952064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.221553622304285 stress="-6.597841738849349e-05 -2.949297448818155e-05 1.882767401182874e-06 -2.949297448818155e-05 -6.0272178791833764e-05 -1.747858777307616e-06 1.882767401182874e-06 -1.747858777307616e-06 -5.509770681228685e-05" free_energy=-44.221553622304285 pbc="F F F" K 0.04823897 0.06636690 0.06202945 -0.03237966 -0.03251877 -0.03080293 K 3.76895228 3.89910984 0.06261674 0.08067054 0.03782640 -0.07179019 K 3.84146518 0.02961367 3.85143048 0.04988553 -0.06173292 0.05151280 K 0.06008774 3.87966786 3.84361784 -0.07445677 0.04942595 0.06668309 K 7.63040352 0.01671542 0.02354116 0.00720209 -0.02393022 -0.03737034 K 11.52723793 3.88463256 0.06823089 -0.03663286 0.04637933 -0.05975726 K 11.50934282 0.02862559 3.76814906 -0.01424166 -0.05194468 0.07791321 K 7.68844723 3.85855322 3.90895971 0.02087476 0.07743859 0.04725130 K 15.38533576 0.07145728 0.06845027 -0.05447089 -0.05942432 -0.06241915 K 19.13214208 3.76261940 0.03134703 0.05573310 0.05614602 -0.04917235 K 19.10524764 0.00735934 3.82420345 0.05578040 -0.04957682 0.05350673 K 15.26376027 3.83585720 3.86979063 -0.05131300 0.08063223 0.09294848 K 0.06571548 7.69067825 0.07441105 -0.05978599 0.01083923 -0.04565973 K 3.77508403 11.45747741 0.00222024 0.06435370 0.00535019 -0.04831882 K 3.86262587 7.63592676 3.79399665 0.08469127 0.03958520 0.09978733 K 0.05656582 11.51433799 3.88369057 -0.05652187 -0.01766130 0.04305474 K 7.63219259 7.73111682 0.07625723 0.02466794 -0.00290258 -0.03722092 K 11.47539242 11.56056355 0.00764587 -0.00508770 -0.01942585 -0.04200280 K 11.55835043 7.68138526 3.80774348 -0.03942213 0.03090169 0.11266604 K 7.72576469 11.57554767 3.77159659 0.00634954 -0.04484833 0.10827815 K 15.29540260 7.58968825 0.04248475 -0.03507564 0.03278318 -0.05370772 K 19.18148713 11.53161503 0.05149695 0.03220662 -0.02162100 -0.03976545 K 19.20929720 7.61326920 3.85025408 0.03437614 0.01482235 0.04486098 K 15.30507461 11.48908279 3.78019477 -0.07011334 -0.01791166 0.09864908 K 0.04850248 15.39955531 0.03998730 -0.04753120 -0.04412507 -0.03946362 K 3.88646049 19.12593960 0.00211045 0.02946489 0.05225046 -0.04444264 K 3.89474553 15.26133683 3.88284503 0.05876518 -0.05287186 0.05704031 K 0.04396010 19.22677819 3.88692992 -0.04239405 0.04257098 0.02697437 K 7.60599715 15.34025230 0.00170065 0.01986425 -0.06113744 -0.04794866 K 11.39007244 19.17930544 0.02823054 0.00040069 0.03338139 -0.03771947 K 11.56538346 15.34909955 3.84320035 -0.04035343 -0.07865108 0.07773461 K 7.59969761 19.17615579 3.84841410 0.02060204 0.04280181 0.06238076 K 15.33484296 15.33946216 0.05986226 -0.05372886 -0.04438388 -0.07567045 K 19.22471720 19.11003638 0.02314161 0.01995672 0.02789687 -0.02155566 K 19.16128784 15.31735257 3.83079837 0.06113961 -0.05757257 0.06816287 K 15.25636599 19.09068499 3.85035155 -0.03632563 0.07728015 0.03685883 K 0.00313548 0.05791694 7.67166691 -0.02924528 -0.02980075 0.01370309 K 3.89543776 3.90874736 7.61675098 0.04954140 0.05321862 0.02788430 K 3.86329328 0.06515495 11.55254775 0.05593286 -0.05445977 -0.02907224 K 0.05657998 3.88403458 11.54203633 -0.05985234 0.04961149 -0.02564876 K 7.62411603 0.04509206 7.62060607 0.02776657 -0.03772558 0.02450930 K 11.49036660 3.90109504 7.67801750 -0.00512827 0.08018211 0.02866267 K 11.55319814 0.03039482 11.46921166 -0.03009813 -0.03186780 -0.01400395 K 7.60387257 3.79557605 11.52100590 0.03961142 0.09143948 -0.01569241 K 15.37666323 0.01932058 7.70976977 -0.07121994 -0.04926128 -0.00515033 K 19.14267291 3.86469581 7.66095364 0.04558351 0.05383596 0.00058083 K 19.20663236 0.03998890 11.44983810 0.04817950 -0.04865561 -0.00596150 K 15.40002902 3.76674445 11.49021091 -0.10047367 0.11026888 -0.01947949 K 0.05269779 7.69203756 7.70911891 -0.04398150 0.00665000 0.00212226 K 3.79120050 11.46630997 7.64016516 0.12045936 -0.01935356 0.02952495 K 3.75669822 7.61766165 11.48467606 0.11403754 0.03876176 -0.01419249 K 0.07083381 11.55142271 11.52819573 -0.05037445 -0.01831150 -0.02332464 K 7.60057706 7.59518006 7.73215785 0.03866339 0.05549140 0.00354888 K 11.38546699 11.54594908 7.72628547 0.00842179 -0.03296563 -0.00647964 K 11.47458674 7.73025085 11.55945387 -0.01872558 -0.01852374 -0.03152319 K 7.74075546 11.51244857 11.50496269 -0.02179177 -0.01306155 -0.00374229 K 15.35499090 7.80200426 7.73529579 -0.11442830 -0.01666347 -0.00520753 K 19.13244086 11.38064195 7.69194335 0.03147848 0.02604889 0.00396197 K 19.13621092 7.64352699 11.43891841 0.03763214 0.00619131 0.01096645 K 15.28085273 11.39384960 11.57880018 -0.06338384 0.02004877 -0.02663533 K 0.06317926 15.31685003 7.59007297 -0.05515249 -0.04789168 0.02674349 K 3.78326034 19.20840106 7.66489847 0.07487742 0.03858794 0.02075514 K 3.77581057 15.31149783 11.52825266 0.11615660 -0.07694305 -0.02904935 K 0.06433733 19.14519397 11.52757880 -0.04461961 0.04172172 -0.01354979 K 7.66393028 15.32435614 7.61310260 0.01127138 -0.06898995 0.04368633 K 11.48795691 19.20495187 7.65339640 -0.03101915 0.02704200 0.01879648 K 11.56450540 15.32172569 11.53416291 -0.03108503 -0.07684308 -0.01389743 K 7.63260915 19.13345008 11.57142663 0.01151173 0.01967306 -0.03244651 K 15.32144119 15.37118635 7.65686720 -0.07601983 -0.11560363 0.01724895 K 19.13527369 19.18689363 7.59174620 0.03960546 0.04482161 0.00693421 K 19.10396771 15.40418315 11.40325961 0.04305214 -0.07994875 0.00290548 K 15.27933419 19.12962446 11.43598017 -0.04705435 0.05371440 0.01124441 K 0.06930550 0.04690721 15.29890465 -0.05187762 -0.05529366 -0.03078225 K 3.80557152 3.87496821 15.29698589 0.09269269 0.06188000 -0.03842016 K 3.84932171 0.02605426 19.24038856 0.04441533 -0.03605563 0.03691647 K 0.05421959 3.85418041 19.11508091 -0.05466178 0.03581502 0.05009920 K 7.72438164 0.01933398 15.39154030 -0.00099155 -0.04392101 -0.06333615 K 11.52023866 3.85517326 15.25882900 -0.01059396 0.08176073 -0.06779602 K 11.54825242 0.00875964 19.10960614 -0.00293712 -0.04299771 0.03900500 K 7.80499132 3.84558192 19.18541742 -0.01186631 0.06118935 0.04132733 K 15.38511340 0.02794967 15.30542988 -0.05659600 -0.06506616 -0.04810799 K 19.17756988 3.80146542 15.26520978 0.06311562 0.06619615 -0.03092056 K 19.14923747 0.00743259 19.16658853 0.03035412 -0.02679045 0.02481282 K 15.35045391 3.77736714 19.22613804 -0.05242985 0.05986044 0.05049419 K 0.06682633 7.73395400 15.37491182 -0.06718992 -0.00569460 -0.06863145 K 3.77694823 11.41816385 15.29019547 0.12075993 0.01016760 -0.06942043 K 3.79298303 7.68415099 19.22502453 0.08127487 0.00376919 0.05219668 K 0.02999504 11.46894343 19.09120260 -0.04963694 0.00690193 0.04782543 K 7.59127908 7.62134264 15.37107394 0.02906870 0.02909986 -0.08520495 K 11.56011181 11.42908447 15.34630335 -0.03732406 -0.00032485 -0.06857393 K 11.57558049 7.69504818 19.20127025 -0.02024754 0.01004515 0.02671579 K 7.69531702 11.54878758 19.15045162 0.01016606 -0.02736889 0.02250387 K 15.34751008 7.62499342 15.39408034 -0.06342107 0.00641427 -0.07861584 K 19.23947802 11.42658543 15.30168876 0.04121178 0.00100085 -0.05547519 K 19.16458769 7.64459709 19.24072685 0.03271007 0.00360539 0.02831730 K 15.38584770 11.54937720 19.19439945 -0.05903785 -0.02887702 0.04376532 K 0.07462575 15.36946908 15.31537458 -0.07156919 -0.05781333 -0.03352282 K 3.83405442 19.11303613 15.40752118 0.05726077 0.06569260 -0.05870486 K 3.82662835 15.26809800 19.23399763 0.04423621 -0.05283633 0.05467139 K 0.04271006 19.21093713 19.15016322 -0.02801130 0.02236460 0.02933935 K 7.70310049 15.36918747 15.40814050 0.00831324 -0.10281882 -0.09802247 K 11.47646169 19.23360501 15.32673828 -0.00119320 0.03820804 -0.05134838 K 11.55787828 15.34525171 19.17116891 -0.01528282 -0.05445630 0.04267828 K 7.61658721 19.10066530 19.18878472 0.01657107 0.04253323 0.04564754 K 15.37871703 15.27883262 15.37989372 -0.07012700 -0.05727653 -0.09286877 K 19.23268716 19.17986683 15.32266260 0.03750296 0.03560876 -0.04328628 K 19.09010158 15.32045765 19.23503998 0.06097910 -0.03663762 0.04121393 K 15.36393371 19.15735253 19.10325142 -0.04291698 0.05560508 0.04531074