108 Lattice="10.560655777096823 0.0 0.0 0.0 10.560655777096823 0.0 0.0 0.0 10.560655777096823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-382.0458808164054 stress="-0.004156888542397921 0.0014258601987456087 -0.0007776365487185967 0.0014258601987456087 -0.005336695919455098 0.0005273027384381782 -0.0007776365487185967 0.0005273027384381782 -0.0044693569309761805" free_energy=-382.0458808164054 pbc="F F F" Fe 0.02817086 0.01808454 0.00271495 0.38749876 0.48090810 0.39012694 Fe 1.77819966 1.76953955 0.01341781 -0.13244182 -0.20401660 -0.30033242 Fe 1.74502594 0.00890124 1.73257304 0.10954728 -0.26364728 0.18971040 Fe 0.03426789 1.74814305 1.77994704 -0.31254836 -0.07359469 -0.03953464 Fe 3.52321530 0.00439695 0.00010966 -0.04202006 0.19666375 0.26725550 Fe 5.24717092 1.75848607 0.03467458 0.30978634 -0.12191717 -0.45030956 Fe 5.25320492 0.01464016 1.79406223 0.44813252 -0.55491586 -0.47088660 Fe 3.54890938 1.73692725 1.77629795 -0.45651149 0.10559921 -0.34784649 Fe 7.04622669 0.03392974 0.00484345 -0.03992370 0.41159842 0.56106876 Fe 8.82048280 1.73637321 0.02319264 -0.56229991 0.21170873 0.49125530 Fe 8.80147401 0.02491913 1.78100941 -0.43629766 0.29841265 -0.13397953 Fe 7.02200687 1.78131379 1.79275454 0.27464439 -0.36829540 -0.65439942 Fe 0.00104224 3.48526213 0.02891670 0.27543569 0.09291488 0.19883715 Fe 1.74599112 5.29541674 0.02322927 0.08592243 -0.20780336 -0.44980868 Fe 1.76768253 3.52411976 1.75912055 -0.33943960 -0.29958690 -0.15071181 Fe 0.01030290 5.27618298 1.74042183 -0.43474773 -0.00752709 0.19213836 Fe 3.50442399 3.49845754 0.01371252 0.14671622 0.29427517 -0.39788578 Fe 5.31219201 5.27282659 0.00154336 -0.46802093 0.17479765 -0.34460636 Fe 5.30412335 3.54444552 1.73774254 -0.37678692 -0.16311486 0.19548837 Fe 3.49131163 5.24706005 1.77784089 0.44392486 0.25640391 -0.61745476 Fe 7.01420360 3.54891877 0.00952410 0.64718157 -0.47227102 -0.48858688 Fe 8.83514001 5.30951100 0.01518032 -0.27199133 -0.08884133 0.26728125 Fe 8.80375152 3.55421061 1.76060309 0.26286614 -0.22590934 -0.21703267 Fe 7.05995542 5.25077951 1.74057740 0.15813025 0.44183272 0.30543723 Fe 0.03110770 7.01615560 0.03172596 0.24805426 0.31660055 0.20648661 Fe 1.77193355 8.80773074 0.02513918 -0.08457113 -0.53520749 0.34083192 Fe 1.75130402 7.02969908 1.79491021 -0.05854363 0.26818453 -0.53223490 Fe 0.01959136 8.76806223 1.76269681 0.30976106 -0.26604391 -0.06436053 Fe 3.54792422 7.02186943 0.02833300 -0.16883088 0.22343899 -0.27621808 Fe 5.30079321 8.81835873 0.01812509 0.00936048 -0.47197004 0.45815808 Fe 5.24630942 7.04263569 1.78921858 0.34754486 0.15330566 -0.61062454 Fe 3.48667348 8.78763138 1.77623458 0.32903778 0.32560980 -0.31203122 Fe 7.06342605 7.00584162 0.02823406 -0.02201463 0.52398303 -0.10163519 Fe 8.80900675 8.81459676 0.01742007 -0.56891200 -0.57135763 0.52480163 Fe 8.81609962 7.07133094 1.78884075 0.18318966 -0.05451134 -0.30463592 Fe 7.06645121 8.80772160 1.79476767 -0.09712235 0.14865058 -0.35185355 Fe 0.01836765 0.00309564 3.54274247 0.31982338 0.09631842 -0.20643488 Fe 1.78957746 1.76355264 3.55458344 -0.40798293 -0.21998085 -0.58152774 Fe 1.77825105 0.03453948 5.29694342 -0.22882469 -0.75738714 -0.10659361 Fe 0.02597138 1.71220727 5.24548948 -0.64008742 0.26490426 0.23698304 Fe 3.52810824 0.00128333 3.49992874 -0.31743423 -0.60652064 0.28085852 Fe 5.24986829 1.73134423 3.53346216 0.24140071 0.11875156 -0.01961221 Fe 5.28278721 0.02450760 5.28767826 -0.17644802 -0.66410660 -0.18884895 Fe 3.48609118 1.75472832 5.27773230 0.28795548 0.12740801 0.23694512 Fe 7.04510286 0.01298067 3.53236450 0.18488931 -0.46887600 -0.06508844 Fe 8.77466894 1.78844943 3.48772810 0.57100193 -0.26252171 0.25450299 Fe 8.83474691 0.00516234 5.30947816 -0.37097679 0.29960579 -0.19291768 Fe 7.05959150 1.72745704 5.25036936 0.30699235 0.13469274 0.21370996 Fe 0.00899857 3.52633748 3.50706240 -0.33346986 0.03046929 0.11307737 Fe 1.77917439 5.28573539 3.49410227 -0.65578851 -0.20240100 0.57171360 Fe 1.72077616 3.51138191 5.29617945 0.18345493 0.14712997 -0.20469987 Fe 0.00194398 5.28633122 5.31184866 -0.40401688 -0.15027528 -0.20348085 Fe 3.53020234 3.50399497 3.49171266 -0.02216740 0.14098679 0.37899524 Fe 5.25946918 5.30583421 3.52936600 0.27589891 -0.64647490 -0.23228814 Fe 5.27871310 3.49113266 5.26102630 -0.21250603 0.26424779 0.46343394 Fe 3.51007006 5.28518366 5.27768451 0.19985351 -0.45841350 0.29881655 Fe 7.01730755 3.49330378 3.53135304 0.35375849 0.53801447 -0.01791923 Fe 8.83230384 5.31226678 3.50466764 0.03921481 -0.22335520 0.10573129 Fe 8.82217329 3.54020611 5.26303626 0.25469270 -0.15863233 -0.00775688 Fe 7.03025831 5.26034890 5.29543403 0.52158136 -0.11615814 -0.33056881 Fe 0.00291774 7.06234206 3.54877113 -0.24994712 -0.09901486 0.00196501 Fe 1.79099160 8.78531407 3.49799280 -0.40701915 0.32009156 0.48568419 Fe 1.75704919 7.02357103 5.31297966 -0.37602275 0.33026081 -0.51401241 Fe 0.00263106 8.80227562 5.31459704 0.37940625 -0.30590850 -0.13491913 Fe 3.52149595 7.00736767 3.53078232 -0.12536007 0.64312128 0.08807321 Fe 5.26882531 8.80005821 3.51572038 -0.10537441 0.38580797 0.12080026 Fe 5.31230525 7.01066420 5.24526596 -0.42328233 0.66252011 0.47563989 Fe 3.50204107 8.76683983 5.30711829 0.33924892 0.43624843 -0.36068547 Fe 7.01039421 7.03166669 3.50442676 0.66427332 0.22497313 0.08993214 Fe 8.80577133 8.78259814 3.52910657 -0.34168681 -0.19084081 0.21409150 Fe 8.80076939 7.02947991 5.26239210 0.13261932 0.18959801 0.10349088 Fe 7.00980163 8.82359456 5.30299663 0.41813585 0.14459343 -0.26997445 Fe 0.01666502 0.00875692 7.07555899 0.13184298 0.20574090 -0.19098693 Fe 1.70082279 1.75023421 7.04115565 0.37346820 -0.04988243 0.37443743 Fe 1.72544851 0.01262089 8.78398202 0.28090147 0.23258799 -0.23579919 Fe 0.02313983 1.73435059 8.81840049 0.20450616 0.08412754 -0.13909885 Fe 3.50779152 0.02887733 7.02381301 0.08042174 -0.31277252 0.50823048 Fe 5.29803059 1.72929207 7.00535867 -0.22386833 0.34882502 0.73658668 Fe 5.28446454 0.00192218 8.81456817 -0.18334248 0.38005327 -0.37548048 Fe 3.48977048 1.78198441 8.81697405 0.17433624 -0.43069402 0.20560338 Fe 7.01414879 0.01858949 7.03730124 0.45259180 -0.46901923 0.22316584 Fe 8.78208888 1.73884394 7.04854549 0.36351172 0.05586657 0.09550450 Fe 8.81495374 0.01432722 8.83017499 -0.56273730 0.45451903 -0.58914591 Fe 7.05062309 1.73882244 8.80337162 -0.00834921 0.15369878 0.25103113 Fe 0.01931496 3.47497658 7.08618738 -0.53918674 0.24369630 -0.13924863 Fe 1.77069181 5.26054857 7.01053554 -0.30688883 0.06066315 0.68361519 Fe 1.74384678 3.54818065 8.83326337 -0.15032797 -0.07822346 0.31169389 Fe 0.00161551 5.29989550 8.77351481 0.31251718 -0.06097559 -0.20299062 Fe 3.49632128 3.48271655 7.10642955 0.33823545 0.26974460 -0.46949843 Fe 5.31135083 5.31501199 7.04625028 -0.50117270 -0.44689958 0.22578958 Fe 5.27989491 3.54802651 8.82256774 -0.02923052 -0.31147554 0.06643579 Fe 3.49353006 5.31539974 8.78259109 0.36286402 -0.08665311 0.33276475 Fe 7.07988522 3.49144373 7.03768686 -0.23101475 0.06862644 0.25140285 Fe 8.80242516 5.25754337 7.05328585 0.23505990 0.19459839 0.09714142 Fe 8.82150843 3.53567560 8.81004404 -0.34052017 -0.17537595 -0.27529031 Fe 7.02781406 5.24843672 8.83359801 0.32847738 0.24564557 0.07770850 Fe 0.01668191 7.03302465 7.06659143 -0.21960980 0.25800898 0.07522311 Fe 1.77680583 8.78374718 7.02529371 -0.37485449 0.45434889 0.48205631 Fe 1.78032343 7.04592261 8.83383817 -0.32432903 0.10368336 0.10490824 Fe 0.02944148 8.78786523 8.81396670 0.51427020 -0.47811500 -0.53464057 Fe 3.48561913 7.07244925 7.04503871 0.59699871 -0.28286201 0.23007792 Fe 5.29202510 8.77916638 7.04720056 -0.08449384 0.28061641 0.01063198 Fe 5.31585066 7.07533548 8.80035688 -0.12780444 -0.26123493 0.26754556 Fe 3.55020541 8.77847241 8.79835798 -0.11685730 -0.11974428 -0.21051885 Fe 7.05833312 7.03206597 7.00980901 0.46532841 0.42357884 0.71140362 Fe 8.82459501 8.81084222 7.02314259 -0.64769221 -0.62284256 0.26253401 Fe 8.81404884 7.00662718 8.82502214 -0.69379838 0.27253709 -0.63185024 Fe 7.00976528 8.82747418 8.83561007 0.47123040 -0.54763028 -0.65996705