500 Lattice="20.574934218843733 0.0 0.0 0.0 20.574934218843733 0.0 0.0 0.0 20.574934218843733" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2242.2640817263086 stress="7.055228869474401 -1.371096087351316 0.15846449478062397 -1.371096087351316 8.520351952258778 -0.34205895335763614 0.15846449478062397 -0.34205895335763614 7.0002242995774395" pbc="F F F" Ti 0.00762624 -0.01691014 -0.01350536 0.49059973 0.56212301 0.49843028 Ti 2.02886294 2.08266260 -0.03214348 0.12581618 -0.27417843 -0.00994560 Ti 2.04953214 0.04031800 2.02677359 -0.02005834 -0.11264320 0.09406993 Ti 0.01646575 2.06154870 2.04578124 -0.08185030 -0.02621305 -0.00673516 Ti 4.14195044 -0.02769206 0.02720082 -0.11612364 0.49997155 0.28659412 Ti 6.20090836 2.07335294 -0.03808064 -0.13904504 -0.17789153 0.27417644 Ti 6.13651359 -0.02798508 2.09677815 0.18813957 0.12278813 -0.28648128 Ti 4.07505290 2.07951167 2.09418527 0.32223264 -0.24765303 -0.39412788 Ti 8.26521545 -0.02250895 0.03099284 -0.19305452 0.33697353 0.38303261 Ti 10.25630065 2.05198974 -0.00125044 0.07744112 0.18536219 0.08478237 Ti 10.29709982 -0.00223606 2.07196897 -0.00423603 -0.10371076 -0.06973474 Ti 8.24924426 2.08586972 2.08397822 -0.16796999 -0.29377569 -0.34487504 Ti 12.31066387 0.02653395 -0.02366206 0.10627510 0.30110759 0.38430053 Ti 14.37884816 2.09768886 0.03659836 0.21402671 -0.32201202 -0.24328914 Ti 14.40868816 0.03186378 2.06524822 0.00558545 -0.15293397 -0.06464210 Ti 12.35225266 2.05853747 2.07073295 -0.23532348 -0.09991251 -0.25392094 Ti 16.42786017 -0.01414273 0.02157041 0.02895926 0.39788060 0.31294609 Ti 18.52959154 2.02226978 -0.03004147 -0.45244807 0.11850315 0.46316006 Ti 18.55655138 -0.03069165 2.05557193 -0.49179644 0.49919811 0.09201640 Ti 16.47968260 2.04037420 2.03870555 0.15939688 -0.12074243 0.05781534 Ti -0.00946578 4.08439202 -0.02556912 0.34201810 0.13270632 0.37054679 Ti 2.09782597 6.17226936 0.02787806 -0.32979730 -0.18633846 -0.18795929 Ti 2.08189237 4.09115295 2.05000432 -0.34975817 0.11034588 0.14896395 Ti 0.05310785 6.13813126 2.08611704 -0.14201933 0.05559348 -0.22938249 Ti 4.07411458 4.11969903 0.00492178 0.20727128 -0.13112638 -0.16447739 Ti 6.16298189 6.20508732 0.03935992 -0.00450463 -0.09868744 -0.26076786 Ti 6.17024079 4.14693416 2.02715340 0.01584339 -0.29266592 0.11038856 Ti 4.14872197 6.13511238 2.08021808 -0.17616025 0.15960739 0.01543262 Ti 8.21435167 4.15355836 0.01936631 0.09815691 -0.05446786 -0.13662461 Ti 10.33631243 6.13525569 -0.02262416 -0.20392764 0.10967055 -0.10107383 Ti 10.25152853 4.16620444 2.09781708 0.36197357 -0.38071920 -0.41699584 Ti 8.26063658 6.18858836 2.05498950 -0.12307943 0.05696397 -0.29576114 Ti 12.36109146 4.09330824 -0.03278651 -0.17941814 0.07693483 0.05898279 Ti 14.42882446 6.19655874 -0.03655534 -0.20333939 -0.13787755 0.12001216 Ti 14.36559915 4.07647073 2.04675375 0.26201938 0.39231682 0.08896596 Ti 12.30831582 6.19878723 2.05288468 0.39944490 -0.18490871 0.02779861 Ti 16.46104015 4.13144146 -0.01489495 0.07086995 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0.18553727 -0.34739431 Ti 8.24714359 10.30784274 2.09824250 -0.16422896 -0.24601749 -0.38219605 Ti 12.31719699 8.23425918 0.00976046 0.10742593 0.09780006 -0.07268007 Ti 14.39533930 10.28339438 0.00783405 0.14817432 -0.10448271 0.02764589 Ti 14.39368509 8.22484385 2.08116510 -0.14049253 0.07830443 -0.19351938 Ti 12.34502808 10.32000846 2.09027768 -0.01674421 -0.28160534 -0.25204699 Ti 16.44463345 8.20894004 -0.03085094 0.22523517 0.19797255 0.08800324 Ti 18.55109588 10.25736539 -0.01037609 -0.38390039 -0.09953951 0.34975036 Ti 18.51692410 8.19683390 2.08780014 0.07724186 0.12629930 -0.14366857 Ti 16.48905429 10.27280108 2.08137991 -0.17860322 0.12199489 -0.37536844 Ti -0.02395974 12.31300472 0.01156573 0.48229857 0.15391962 0.35688085 Ti 2.06409390 14.42967678 0.02608346 -0.14127550 -0.17761419 -0.11916385 Ti 2.07847892 12.35248447 2.08791763 -0.31418819 -0.01488786 -0.10580783 Ti -0.01468501 14.43113655 2.08371740 -0.06405283 -0.32135336 -0.16231445 Ti 4.09780645 12.32506521 0.01771196 0.14443925 0.16358469 -0.14036503 Ti 6.19532852 14.43811194 0.01463528 -0.12569741 -0.28099595 -0.20107070 Ti 6.18502263 12.37829244 2.09355311 -0.20862544 -0.28569759 -0.40686069 Ti 4.08764057 14.40080331 2.03125424 0.22498576 0.09452816 0.17953754 Ti 8.25271045 12.36726669 0.03584874 -0.21952074 -0.11118197 -0.17239944 Ti 10.28069821 14.42022950 -0.03910574 0.15283926 -0.14470753 0.11931182 Ti 10.26457289 12.34211550 2.06086538 0.24059742 0.23154774 -0.21016126 Ti 8.19422389 14.40783325 2.06282432 0.24435637 0.23703242 -0.00830106 Ti 12.35835573 12.30764679 0.02450737 -0.25280984 0.18323299 -0.18234955 Ti 14.36468215 14.39939117 0.00803521 0.17933475 -0.13201228 -0.19020031 Ti 14.36145491 12.36503010 2.04734771 0.49980207 -0.02823141 0.10731887 Ti 12.34868668 14.43550985 2.07013129 -0.18092936 -0.07494155 -0.10613908 Ti 16.48206353 12.31954185 -0.01683163 -0.15963750 0.00829384 0.01506350 Ti 18.50811867 14.37945804 -0.00442744 -0.28448749 0.15433732 0.27611697 Ti 18.50586878 12.32490352 2.01799328 0.09511118 0.10315364 0.13736137 Ti 16.43857231 14.41298303 2.03637448 0.14714833 -0.11346093 0.09996977 Ti 0.02934008 16.43574638 -0.02193437 0.31939402 0.10586539 0.42240688 Ti 2.06148082 18.54204536 -0.03616727 0.07726205 -0.58146307 0.51693589 Ti 2.02301925 16.42497172 2.09164558 0.17161590 0.52782248 -0.38599119 Ti 0.01832824 18.52162084 2.07418179 0.40103905 -0.41651649 -0.05099145 Ti 4.15392297 16.43797990 -0.01241440 -0.40322938 0.10474510 -0.13622595 Ti 6.14824618 18.49643432 0.00906525 0.26557189 -0.18848908 0.08785013 Ti 6.15376501 16.47142204 2.02054294 0.25657401 -0.03377948 0.37073620 Ti 4.13630409 18.48699432 1.99985603 -0.34854474 0.11566639 0.17275285 Ti 8.25126507 16.41995661 -0.02307051 -0.01763619 0.39998195 0.00879933 Ti 10.31513827 18.54653958 -0.04101156 0.02843717 -0.48508473 0.44920909 Ti 10.25778701 16.46504127 2.06906914 0.06205574 -0.01717623 -0.21321531 Ti 8.25393785 18.53738730 2.03893175 -0.10674707 -0.10136251 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0.39819150 0.03781669 Ti 6.16676635 0.00899911 6.14019515 0.11428619 -0.18851407 0.26242718 Ti 4.14509520 2.02656645 6.14357079 -0.14647657 0.10196088 0.25405069 Ti 8.21217000 0.01016129 4.13046732 0.16544092 -0.24529542 -0.16248501 Ti 10.32280084 2.01464244 4.07698294 -0.04888313 0.14967341 0.35510818 Ti 10.26167903 -0.02078437 6.20102050 0.29893180 -0.01708914 -0.23698474 Ti 8.22220514 2.04892534 6.15034196 0.05596298 0.08714203 0.07469400 Ti 12.37788740 -0.03242346 4.10508035 -0.21187661 -0.14749760 0.09060135 Ti 14.37849183 1.99711425 4.14888057 0.42650090 0.17908959 -0.14546563 Ti 14.36977475 -0.01241700 6.20352495 0.24254881 -0.12537574 -0.05283151 Ti 12.37949107 2.07366312 6.16376426 -0.35266660 -0.21180595 0.13145668 Ti 16.50052434 -0.02524659 4.15610222 -0.09912378 0.13811397 -0.11923379 Ti 18.53533343 2.06660838 4.15156830 0.00625231 -0.16217983 -0.20264981 Ti 18.51112927 -0.00205910 6.20490959 -0.23009396 0.30013809 0.06384352 Ti 16.48996321 2.08360376 6.22023208 -0.15254846 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10.25784686 18.50582147 4.13923320 0.07438351 0.14277816 0.02912625 Ti 10.25680878 16.44962686 6.16644707 0.36214798 0.08709010 0.11010284 Ti 8.19041383 18.50322563 6.21141626 0.11881182 0.16026144 -0.03238773 Ti 12.34052393 16.42493648 4.13025834 -0.14135647 0.23582352 -0.00757855 Ti 14.38903981 18.48161231 4.14515856 0.10184019 0.09915573 -0.21000685 Ti 14.37624586 16.42745714 6.16156422 0.04983949 0.47225495 0.40186265 Ti 12.34065320 18.53712623 6.18110637 0.02669961 -0.04451115 -0.10367548 Ti 16.49184644 16.48294211 4.13834012 -0.02122618 -0.04464916 -0.23722367 Ti 18.53700943 18.50703189 4.08831697 -0.27674861 -0.24896607 0.00628456 Ti 18.52126847 16.45104482 6.19411500 0.04785448 0.13021585 0.01811441 Ti 16.44951862 18.50961756 6.14178818 0.03079705 0.03812618 0.20370654 Ti -0.02345804 -0.00759339 8.26150592 0.25780770 0.18083350 -0.16931293 Ti 2.03684493 2.06937165 8.21350638 0.19468803 -0.26531792 0.03139472 Ti 2.01733057 -0.03842006 10.27353163 0.24111083 0.08741364 0.05832934 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10.25276950 -0.04597493 0.01906615 0.22321926 Ti 16.44350567 10.30274796 10.29170689 0.17075469 -0.04763332 -0.18787324 Ti 0.00814283 12.31609846 8.21800326 -0.14145179 0.04652973 0.03034213 Ti 2.07439624 14.41535817 8.21872994 -0.06723635 -0.10571114 0.09743894 Ti 2.02212873 12.30685516 10.27904468 0.19485305 0.20603918 -0.06436147 Ti 0.00025799 14.38665125 10.22748878 -0.11339384 0.19365138 0.13992912 Ti 4.14675122 12.33849236 8.20679868 -0.18797195 0.17616363 0.08579745 Ti 6.15820572 14.43623441 8.21675045 0.13703475 -0.10498858 0.07542026 Ti 6.13162431 12.33648933 10.29798227 0.44422268 0.07303735 -0.15423925 Ti 4.11021244 14.37830782 10.26521823 -0.20727459 0.11331197 0.11638723 Ti 8.21569763 12.32791695 8.19772842 -0.22040164 0.20248807 0.12380493 Ti 10.26241119 14.37341846 8.24787511 0.26759196 0.10109326 -0.12667717 Ti 10.27793999 12.31876328 10.24876887 0.01623405 0.28472360 0.24932067 Ti 8.25708324 14.38822019 10.28963295 -0.27975906 -0.09490979 0.19891841 Ti 12.36589808 12.36184757 8.27066894 -0.21778458 -0.15400135 -0.29974339 Ti 14.38894369 14.36474823 8.22093644 0.17156821 0.30071734 0.20749444 Ti 14.37743854 12.36591833 10.31887420 0.35924456 -0.10736789 -0.06756930 Ti 12.34237256 14.37757618 10.27787112 -0.13667471 0.21294487 0.10689882 Ti 16.47378574 12.32589754 8.21235988 -0.10314863 0.02698349 0.16965323 Ti 18.48974852 14.38587454 8.22048605 0.24192699 0.07509963 -0.04810404 Ti 18.52844831 12.37485103 10.30849678 0.13462711 -0.22796130 -0.19417308 Ti 16.50423146 14.42834788 10.25092535 -0.28371972 -0.15331066 0.12891203 Ti -0.00245686 16.45088933 8.20764426 0.08015508 0.07930839 -0.00572543 Ti 2.08567857 18.54304246 8.20981914 -0.19521919 -0.05307166 0.21672112 Ti 2.06318151 16.43573301 10.32748014 -0.15542229 0.28449164 -0.21047387 Ti -0.02794982 18.48739131 10.24305541 0.41481743 -0.31292042 0.05557530 Ti 4.08793164 16.43824857 8.19155103 0.14762230 0.31040771 0.19425131 Ti 6.17422555 18.49329375 8.26251170 -0.12379476 -0.00884238 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12.37238985 -0.21521024 -0.09313460 -0.17785087 Ti 14.39813965 -0.02922334 14.41447296 0.07278750 0.10286623 0.16763282 Ti 12.35961954 2.08028177 14.43693681 -0.09008218 -0.33656496 -0.10009645 Ti 16.43135557 -0.02975523 12.32850975 0.27086485 -0.03293553 0.38273411 Ti 18.47950507 2.09513213 12.40257734 0.09672915 -0.26794929 -0.23507698 Ti 18.54034484 -0.03792177 14.43648398 -0.47041417 0.43405005 -0.07918864 Ti 16.44869168 2.09025720 14.38510059 0.01735274 -0.57039064 0.21619122 Ti 0.01125499 4.13194438 12.31506848 -0.09074102 -0.28001483 0.01940399 Ti 2.01698679 6.10394761 12.34629878 0.17884792 0.31549839 0.05493983 Ti 2.07448637 4.09413247 14.44346645 -0.13590980 0.08300708 -0.06122366 Ti -0.01267996 6.14648034 14.44255001 -0.09391880 0.04854735 -0.14546386 Ti 4.13290357 4.09489337 12.37671987 -0.02272993 0.13532757 -0.24770746 Ti 6.13495089 6.13169794 12.31327628 0.07181904 0.30301078 0.04411790 Ti 6.16300228 4.13180468 14.40919126 0.12455579 -0.29588246 -0.12933395 Ti 4.11087545 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12.30587638 18.51116406 -0.39873763 0.09226725 -0.35989998 Ti 16.49311870 14.39900823 18.48896870 -0.10994980 -0.12412099 0.31714735 Ti 0.02683139 16.45076787 16.49946348 -0.04624399 0.12159393 -0.26330473 Ti 2.04942689 18.49089375 16.42048936 -0.05007076 0.13369519 0.24394628 Ti 2.03893289 16.49212243 18.54257409 0.26037632 -0.06589449 -0.03421004 Ti 0.02447741 18.51795002 18.53495089 0.46880410 -0.43380477 -0.52086409 Ti 4.07561015 16.48843416 16.44041741 0.09387419 -0.18124341 0.22027690 Ti 6.13377251 18.53289914 16.48128454 0.01716890 0.01904467 -0.28045051 Ti 6.11662554 16.47451063 18.48214813 0.15486134 -0.12757115 0.08685972 Ti 4.11250523 18.55120556 18.54599715 -0.19272131 -0.31087823 -0.36130448 Ti 8.23519509 16.46673450 16.46711495 -0.17698313 0.07564134 0.18480035 Ti 10.25626264 18.48706346 16.48777344 0.21691902 0.13857638 -0.20068677 Ti 10.28658714 16.49816775 18.52110948 0.07458784 -0.08393296 0.10499879 Ti 8.17105511 18.52717919 18.47684608 0.04624122 -0.27561688 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