108 Lattice="11.900159590178763 0.0 0.0 0.0 11.900159590178763 0.0 0.0 0.0 11.900159590178763" Properties=species:S:1:pos:R:3:forces:R:3 energy=-401.8887757747306 stress="-0.007107139312439479 0.0020345169472690884 -0.0027163121831205823 0.0020345169472690884 -0.005978278909615798 -0.0005453688980924195 -0.0027163121831205823 -0.0005453688980924195 -0.006609998298463238" free_energy=-401.8887757747306 pbc="F F F" Ti 0.03612993 0.02919445 0.02350698 0.38971235 0.30716671 0.30977341 Ti 2.00191049 2.01587862 0.02923014 -0.46148546 -0.17074389 -0.55648932 Ti 1.99041208 0.00637958 1.99176858 -0.10463404 -0.39307354 0.26530160 Al 0.03245102 1.98308296 2.01646685 -0.03447926 0.25190423 0.24892838 Ti 3.95180939 0.05122824 0.03000034 -0.08579959 -0.27877365 -0.26199603 Al 5.91946430 2.00664278 0.03924259 0.45689355 0.26475087 -0.18114801 Al 5.92619706 0.01742785 1.97506652 0.37946437 -0.07672217 0.16990016 Ti 3.94345637 2.00859335 1.97930852 0.16860126 -0.12110686 0.36469329 Al 7.95685699 0.03863694 0.00254616 -0.42437620 0.24434751 0.22517246 Al 9.88736753 1.99789333 0.01404518 -0.14782612 0.44373997 0.23072339 Ti 9.94890139 0.05286335 1.94423002 -0.05858587 -0.06667005 0.25002562 Ti 7.93481492 1.95970453 2.01649544 0.08117697 0.18542810 -0.66470901 Ti 0.03336079 3.99665992 0.04059906 -0.20211659 -0.22012606 -0.13637610 Ti 1.94985758 5.96357555 0.02256861 0.59437054 0.30631644 -0.54816013 Al 2.00073571 4.00068986 1.99636497 -0.29406343 -0.31066902 0.25643298 Al 0.03142417 5.95577317 2.00711719 -0.59215913 0.17045836 -0.13662496 Al 3.94209301 3.93044382 0.03515202 0.23206435 0.60392645 -0.11845676 Ti 5.97432339 5.92717881 0.01927399 -0.21589522 0.07542635 -0.50220251 Al 6.01229803 3.93765989 2.01243121 -0.25556536 0.09981732 -0.40229954 Al 3.98593671 5.97898221 2.01239572 -0.62890478 -0.54764921 -0.83929941 Al 7.96207384 3.92033062 0.02350641 -0.07338028 0.08106875 0.01043832 Ti 9.93006225 5.97890313 0.00025573 -0.26385309 -0.08896213 0.31115328 Al 9.94127016 3.97264865 2.01195232 -0.15088035 -0.28988908 -0.33159490 Al 7.89792962 5.91999081 2.01592925 0.65445369 0.08344083 -0.20477179 Al 0.02491311 7.95591836 0.01953828 0.20646515 -0.22903656 0.32687864 Al 1.99375676 9.95158165 0.00765781 0.15924120 -0.46952316 0.45414720 Al 1.96798487 7.93037799 1.99681331 0.50658299 0.33988049 -0.56147063 Ti 0.00675183 9.95211613 1.96812668 0.22933107 -0.25234105 0.30519762 Al 3.97242426 7.97197184 0.00937239 -0.25809160 -0.21997900 0.16938276 Al 5.98469503 9.90208487 0.02454171 0.05393210 -0.27140742 0.26969850 Ti 5.93690456 7.91947465 1.99378392 0.21187834 0.27742517 -0.42184055 Al 3.98561475 9.95246836 1.98313434 -0.39753200 0.02824632 -0.16862285 Al 7.92397623 7.94541210 0.02391745 0.02277843 -0.24187432 -0.19281651 Ti 9.93698541 9.91451800 0.00555276 -0.53542182 -0.29997515 0.51490157 Al 9.89620283 7.96447955 2.00615964 0.04062508 -0.43886230 0.25918747 Ti 7.92647090 9.88844572 2.00313744 0.20136825 0.83590118 -0.16808994 Al 0.03338562 0.00979287 3.99520008 0.07687616 0.17329292 -0.20732227 Al 1.98569295 2.01125061 3.99709817 -0.47949624 -0.36157752 -0.58307545 Ti 1.95366213 0.01207517 5.98073862 0.37940542 -0.67169919 -0.27883838 Al 0.03209978 1.97637098 5.94231622 -0.26476173 0.28694472 0.18303331 Al 3.99846909 0.03849779 3.93114789 -0.21653091 -0.07900394 0.32710204 Al 5.93293097 2.01661288 3.94253849 0.41125871 -0.27704314 0.38426584 Al 5.91348075 0.01161087 5.96661525 0.52208204 -0.28364310 -0.18025065 Ti 3.95996958 1.98030359 5.98929200 0.12589157 0.10313668 -0.51758141 Al 7.96721273 0.03250174 3.94263036 -0.79963166 -0.74347715 -0.04937021 Ti 9.90724911 1.98589199 3.94679566 0.80023515 0.21599742 -0.05837346 Ti 9.90212185 0.03189359 5.92342679 0.25235098 -0.14793783 0.23589139 Ti 7.94788326 1.98431202 5.92714518 -0.33674681 -0.23428100 0.24379025 Al 0.03492343 3.92839587 3.94987785 -0.19413900 0.15014027 -0.24761204 Ti 1.94962474 5.97129451 3.94451305 0.46744258 -0.24061566 0.28116957 Ti 1.94735305 3.97925498 5.94032567 -0.13110202 -0.18919032 0.21716531 Al 0.01394749 5.97229896 5.94354972 -0.53486428 -0.10458027 0.30948079 Ti 3.93550179 3.94683147 3.95585315 0.28026668 0.07733293 0.06703807 Ti 5.92436256 5.91299555 3.96635964 0.49648388 0.25386690 0.07119763 Al 5.97108238 4.00344188 5.98664676 0.06716091 -0.54883206 -1.08132108 Ti 3.98270003 5.91728779 5.92887897 -0.51224008 0.61011861 0.12652769 Al 7.90332337 3.94532570 3.98570703 -0.18003542 0.28596180 -0.34100002 Ti 9.93673720 5.91421691 3.94900568 0.32541735 0.49353734 -0.20333698 Ti 9.89277582 3.99983390 5.93265282 0.83881257 -0.48321585 0.21599768 Al 7.94670098 5.93938064 5.94660082 -0.58975127 0.35524266 -0.33700410 Ti 0.01023480 7.90229334 3.97466699 -0.75696228 0.61274774 -0.20923239 Ti 1.96758023 9.93836398 3.98839379 0.20643137 0.26093450 -0.32176100 Al 1.94824924 7.90013227 5.97600863 0.56284297 0.27969297 0.49922668 Ti 0.03296412 9.95476309 5.94680645 -0.29199031 -0.22821892 0.08243667 Ti 3.98794397 7.95068669 3.92872682 -0.59314141 0.12491185 0.32416301 Ti 5.93571250 9.92934743 3.95385890 0.17709866 0.66374578 -0.08409186 Ti 5.91850634 7.92363192 5.93796917 0.43067053 -0.20145106 0.17592488 Ti 3.99002840 9.90413846 5.97248252 -0.68460601 0.55165761 0.04371473 Al 7.93225720 7.95286771 3.93028172 0.16802527 -0.73379170 0.17763236 Al 9.95583877 9.94716488 3.99885837 -0.41310684 -0.34388084 -0.32772425 Ti 9.90860517 7.90592822 5.91032307 0.63186220 0.43374586 0.27350508 Ti 7.92254343 9.89354523 5.92101286 0.32084601 0.58438787 0.41711384 Ti 0.00786384 0.02303485 7.95817318 0.06692017 -0.02327484 -0.19346462 Al 2.01712865 1.97857192 7.93748904 -0.57867465 0.79671113 0.42397039 Ti 1.96772118 0.03648318 9.95229067 0.20668463 -0.27618884 -0.14768244 Al 0.03128509 1.94805709 9.92388312 -0.07870169 0.53974168 -0.09766473 Ti 3.94650131 0.00086294 7.93534316 0.02891230 -0.60235731 0.20741091 Ti 5.97151848 2.01524393 7.89392397 -0.30611614 -0.36749817 0.26796361 Ti 5.95759850 0.03878401 9.84331526 -0.15955386 -0.37252630 0.13065218 Al 3.96606281 1.96379754 9.94103474 -0.10359817 0.58840164 -0.15960507 Al 7.95886548 0.01819346 7.93507649 -0.41071787 -0.22719648 -0.38927410 Ti 9.95480114 1.96393943 7.95326687 0.21781973 0.10391841 -0.10841908 Ti 9.84929383 0.01160537 9.95029902 0.05757830 0.21786243 -0.22297035 Al 7.89771767 1.95675284 9.87913426 0.13766947 0.70721679 0.27505248 Al 0.00632274 3.96584552 7.96769983 0.01844856 -0.41919656 -0.16253467 Ti 1.97361007 5.90440006 7.89987613 -0.09821999 0.29941868 0.84956864 Al 1.94704322 3.93876054 9.93479958 0.26203305 -0.03711212 -0.26030617 Al 0.00607560 5.91708825 9.94154529 0.33748285 0.19027067 -0.29954971 Ti 3.93428576 3.99242157 7.90907871 -0.12136377 -0.38331488 0.81720473 Ti 5.94204141 5.91095242 7.93157215 -0.01651801 0.88497793 0.42739039 Al 5.92190034 3.94377576 9.88054668 0.08779354 -0.09624230 0.65183130 Al 3.92987087 5.96567042 9.94336074 0.22054493 -0.23403356 -0.02718346 Ti 7.89540707 3.95762976 7.89388212 0.64407237 -0.29889356 0.55006800 Ti 9.91865625 5.95012281 7.94450894 0.66077716 0.18761294 -0.08432041 Ti 9.89502382 3.96216424 9.88948787 0.03087845 -0.21833987 0.12675617 Ti 7.95056931 5.92819518 9.88860133 -0.40157392 0.29760891 0.61846882 Al 0.03303726 7.89933618 7.96393531 -0.14976174 0.13487391 -0.24190618 Al 1.91945815 9.94108813 7.96000920 0.43546554 -0.33542312 -0.24235025 Ti 1.99613990 7.90879397 9.93447679 -0.47491910 0.20392958 0.20193668 Al 0.02548444 9.95575460 9.95444770 0.51209800 -0.52311102 -0.39922020 Al 3.96593196 7.93513907 7.96802355 -0.37880759 -0.37713343 -0.58068293 Al 5.94865601 9.88706437 7.91840794 0.33379162 0.35058365 0.13200327 Ti 5.93661304 7.96763076 9.93572430 0.58485705 -0.12950069 0.40859432 Ti 3.95339580 9.92025833 9.87983197 -0.22302911 0.19071301 0.28100002 Ti 7.96098628 7.94270440 7.91892542 -0.21538982 0.25260525 0.25997033 Al 9.94346734 9.93377853 7.95023160 -0.38370266 -0.55276843 -0.58997392 Al 9.87985310 7.93624007 9.90654333 -0.17415134 -0.20612342 -0.19534720 Al 7.97289807 9.94998187 9.89023688 -0.53527252 -0.52302902 -0.40083577