108 Lattice="12.478887430828836 0.0 0.0 0.0 12.478887430828836 0.0 0.0 0.0 12.478887430828836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1130.689220201182 stress="-0.00620818493531434 -0.00022409492832683425 -0.00020377866677015845 -0.00022409492832683425 -0.005158681627028566 -0.0007057416175714354 -0.00020377866677015845 -0.0007057416175714354 -0.0057349171702895975" free_energy=-1130.689220201182 pbc="F F F" Ta 0.03879322 0.00983596 0.03768698 0.47002600 0.55168590 0.45113497 Ta 2.10900283 2.06282834 0.00965573 -0.16468218 0.24279931 -0.60765872 Ta 2.05177045 0.02531207 2.06400230 0.19349031 -0.79337572 0.12616761 Ta 0.00314100 2.03870278 2.12414324 -0.66148841 0.40711453 -0.14714881 Ta 4.19438675 0.02174611 0.02104370 0.08220624 0.49846477 0.52297716 Ta 6.27296750 2.08346521 0.01855252 -0.25419530 0.32742065 -0.56156714 Ta 6.24631547 0.02284709 2.07442437 -0.21587310 -0.65477321 0.28377644 Ta 4.17750101 2.04456408 2.05135541 0.30809729 -0.24099612 -0.28712123 Ta 8.25016259 0.02706471 0.04103391 0.11166917 0.34873149 0.33802540 Ta 10.37826853 2.08641486 0.02323396 -0.54243004 0.07394236 0.36361929 Ta 10.39571230 0.01271942 2.03732217 -0.49335981 0.50448017 0.16910949 Ta 8.34212670 2.08402675 2.09641190 0.63087607 -0.52770427 -0.68380457 Ta 0.01372493 4.20928031 0.02104633 0.76505070 -0.14839644 0.75119223 Ta 2.07757363 6.26991840 0.02383565 0.14140643 -0.30261887 -0.69012260 Ta 2.10208669 4.14299556 2.07167199 -0.67155310 -0.00417817 -0.86590681 Ta 0.02374733 6.24025759 2.07406147 -0.76929829 -0.16397048 0.00334641 Ta 4.19520266 4.19949347 0.03113071 0.10336581 -0.00410356 -0.44638838 Ta 6.22259152 6.26949678 0.02926215 0.21588423 -0.34789061 -0.48073650 Ta 6.27224623 4.17875141 2.11144322 -0.49910633 -0.13662078 -0.72597571 Ta 4.15487015 6.26645764 2.08024787 0.10248234 -0.39377542 -0.38761446 Ta 8.34625987 4.18844076 0.02664838 -0.19761698 0.16610353 -0.64623254 Ta 10.40579362 6.23977691 0.02541825 -0.58398092 -0.14830432 0.59898398 Ta 10.40728571 4.13559849 2.04306307 0.55366624 0.25731634 0.28929858 Ta 8.32337743 6.24687939 2.10101969 0.73074379 0.01614191 -0.81701715 Ta 0.00147869 8.30757013 0.02084898 0.40879601 -0.10517929 0.47244093 Ta 2.05900054 10.37575569 0.01002042 0.24747083 -0.60354221 0.53266087 Ta 2.06544039 8.32302503 2.06201305 -0.69665692 1.06302121 -0.41304658 Ta 0.00504581 10.37783433 2.10670026 0.67292047 -0.59056494 0.24177663 Ta 4.22137100 8.28982295 0.03524813 -0.22823062 0.23045855 -0.80791660 Ta 6.20093082 10.39396843 0.02633946 0.15834151 -0.70677741 0.73401348 Ta 6.24065197 8.31411020 2.10331048 -0.02939413 0.85443367 -0.59276619 Ta 4.13675691 10.39165675 2.05232300 0.02994051 0.44555864 0.21968179 Ta 8.33842885 8.29454930 0.02684232 -0.06714850 0.28926800 -0.57654515 Ta 10.44021067 10.40939703 0.00887321 -0.81323333 -0.72537426 0.74738085 Ta 10.41649992 8.31875575 2.03432086 0.41656437 0.24234580 0.04283649 Ta 8.31887397 10.41744105 2.10524244 0.14448192 0.33618123 -0.22098575 Ta 0.02120695 0.00837100 4.18399380 0.59903554 0.52152823 0.02487907 Ta 2.09399759 2.11377700 4.12936300 -0.63641573 -0.68874650 0.33749438 Ta 2.07846828 0.03995259 6.20395204 0.10637130 -0.59138401 0.10205351 Ta 0.01046188 2.04263818 6.22537128 -0.49758632 0.29785929 -0.17574398 Ta 4.14476529 0.01381595 4.16553898 0.17283648 -0.38659326 0.00002228 Ta 6.27767158 2.06012576 4.19078728 -0.51387419 -0.30743326 -0.07087329 Ta 6.19994628 0.03388322 6.25698204 0.20112493 -0.58118930 -0.26030294 Ta 4.15337045 2.11179605 6.24218468 0.09308833 -0.84516816 -0.21041186 Ta 8.34955774 0.03340164 4.13596449 -0.05787722 -0.91326144 0.27967951 Ta 10.38995213 2.05455961 4.15028494 0.69724654 0.24827527 0.16098149 Ta 10.39651411 0.02448857 6.28095963 -0.74902309 0.67291404 -0.13291707 Ta 8.35280517 2.10302400 6.19876826 0.62698709 -0.83354656 0.08998642 Ta 0.04024760 4.21901677 4.20072705 -0.83095908 -0.29029154 -0.15571067 Ta 2.06120177 6.20364804 4.12565448 -0.28135269 0.25187469 0.12517100 Ta 2.09650130 4.19348065 6.22075686 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0.16699341 0.67010273 -0.33626723 Ta 6.22242733 10.37004813 4.12758452 -0.32801942 0.70649347 0.07369068 Ta 6.22471645 8.34289998 6.20021943 -0.04384990 0.41252434 0.49096326 Ta 4.18503251 10.41034448 6.25798697 0.18654359 0.59658333 -0.13135657 Ta 8.31003958 8.33752371 4.18460948 0.94557344 0.52880908 -0.22459371 Ta 10.40765782 10.35865454 4.14347336 -0.59614644 -0.72531597 0.12488774 Ta 10.41296273 8.31525723 6.29484400 0.42415125 0.01846548 -0.17093964 Ta 8.31433203 10.36957914 6.18632900 -0.08974274 0.61308592 0.21039491 Ta 0.02225999 0.03881662 8.34567423 0.62577321 0.55117831 -0.28528095 Ta 2.09895148 2.11450104 8.29604317 -0.75487922 -1.03842506 0.91189397 Ta 2.10044243 0.03224832 10.37198617 0.19507626 0.52527925 -0.53654191 Ta 0.01388003 2.05973708 10.42397831 0.52135958 0.13397741 -0.58686109 Ta 4.17426509 0.00295981 8.30542897 -0.03459666 -0.38341549 0.08637131 Ta 6.27501153 2.05309794 8.31173609 -0.41789093 -0.42751758 0.63718417 Ta 6.23246195 0.03992110 10.43236311 -0.05178967 0.49626367 -0.66491857 Ta 4.20054234 2.02965644 10.42078619 0.01886533 0.30111550 0.32287627 Ta 8.31910720 0.03902680 8.38378865 0.12456599 -0.71458378 -0.17406349 Ta 10.39169103 2.10594585 8.29957247 0.68526196 -0.11289299 0.21260456 Ta 10.41416916 0.03983861 10.41168092 -0.71535557 0.79764623 -0.71554190 Ta 8.28501339 2.13369095 10.38519663 0.30756745 -0.27538245 0.96648533 Ta 0.03619154 4.14116800 8.33865213 -0.82782408 0.29100725 -0.25337931 Ta 2.10621822 6.21433643 8.32021865 -0.94063728 0.13466097 1.01127078 Ta 2.03988711 4.12604638 10.36559412 0.40312178 0.22920774 0.87719609 Ta 0.02564791 6.25404253 10.43322469 0.75996756 -0.10144977 -0.86123061 Ta 4.17617518 4.15453339 8.34248217 0.05203701 -0.12935776 0.68269385 Ta 6.22165118 6.19952050 8.33534844 0.32655798 0.35692936 0.28877195 Ta 6.26020907 4.16232101 10.38653507 -0.26616614 0.20923510 0.58047929 Ta 4.19044603 6.26896068 10.36797794 -0.18229481 -0.24502598 0.64472413 Ta 8.33836093 4.14436445 8.31260735 0.53912536 0.31499076 0.55453210 Ta 10.36065655 6.16957154 8.30447921 0.73623393 0.08174609 0.22211856 Ta 10.42015110 4.13365793 10.41815325 -0.73770475 0.19942972 -0.71283863 Ta 8.35701337 6.26207227 10.40390992 -0.15747248 -0.40982893 0.50377926 Ta 0.01079689 8.28322036 8.29270416 -0.25967922 0.18598523 0.14228116 Ta 2.05773358 10.43636993 8.28290725 -0.02109658 0.31567399 0.23984209 Ta 2.06974645 8.33188743 10.42646724 -0.05504330 0.06963978 0.15096656 Ta 0.02463531 10.39681219 10.39939686 0.66738156 -0.72788588 -0.75589011 Ta 4.13811199 8.35107781 8.29689375 0.26120786 0.57286682 0.92054215 Ta 6.20065337 10.41277439 8.39303710 0.19989015 0.36679260 -0.42854925 Ta 6.24150059 8.28319997 10.38817925 -0.11652304 0.12194496 0.45825903 Ta 4.16127131 10.38020446 10.36286566 -0.10815961 -0.65767970 -0.49854463 Ta 8.32423900 8.32409707 8.33845259 0.63895570 0.65646616 0.48719324 Ta 10.36255997 10.41499381 8.33640963 -0.57507659 -0.68810155 -0.12019743 Ta 10.41913109 8.24741297 10.44051987 -0.67164645 0.06425784 -0.88895520 Ta 8.30339499 10.38608284 10.36856726 -0.05214087 -0.66810391 -0.39090345