500 Lattice="20.574939382207248 0.0 0.0 0.0 20.574939382207248 0.0 0.0 0.0 20.574939382207248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2242.253107633003 stress="8.299620127254588 0.0941237608976091 -0.1265119274536417 0.0941237608976091 8.740043846185891 -0.28356730761117177 -0.1265119274536417 -0.28356730761117177 8.329689949476558" pbc="F F F" Ti 0.01961306 -0.01581417 0.01382194 0.48999202 0.46944794 0.43222132 Ti 2.02596822 2.08957888 0.01915409 0.18898392 -0.24657931 -0.07764753 Ti 2.09532058 0.02772829 2.03260536 -0.19901539 0.07305360 0.09778638 Ti -0.03876556 2.02566817 2.03689858 0.17616939 0.12370467 0.17866222 Ti 4.07580640 0.01748439 -0.02995944 0.04823947 0.40419952 0.28979805 Ti 6.16241379 2.09559614 0.03512973 0.07862682 -0.17919886 -0.28621627 Ti 6.18802265 0.01973263 1.97956966 -0.22182086 -0.18340080 0.18501676 Ti 4.15503423 2.08815477 2.08796457 -0.26333003 -0.19551946 -0.21071393 Ti 8.24736202 -0.00369384 -0.00017004 0.05740814 0.41815962 0.25032785 Ti 10.30098265 2.08954719 0.00339771 -0.15950486 -0.29688120 -0.13571314 Ti 10.28337301 0.01569382 2.07341305 0.02858323 -0.03681783 -0.13648741 Ti 8.22827680 2.06573384 2.06616235 0.19822652 -0.20868633 -0.26187329 Ti 12.36662612 0.00904317 -0.00721377 -0.13503368 0.17011603 0.30557422 Ti 14.38327883 2.02041191 0.00150184 0.22489037 0.22253375 -0.00114559 Ti 14.40801282 0.01723046 2.09806397 -0.08181988 -0.11591116 -0.14186750 Ti 12.34143651 2.05443903 2.01666679 0.14549338 -0.09611260 0.38092802 Ti 16.43783203 0.01121053 0.00574969 0.02330390 0.33589588 0.39492533 Ti 18.53721018 2.06096935 0.02867730 -0.44828172 0.13268966 0.24058384 Ti 18.54840462 0.03094078 2.03699716 -0.32621867 0.20094075 0.10219723 Ti 16.48984842 2.03462075 2.08542649 0.02489501 0.12314451 -0.25606616 Ti 0.02812734 4.08924043 -0.03815003 0.09262704 0.14563461 0.36602836 Ti 2.01767710 6.20311957 -0.03836615 0.09496145 -0.11485284 0.09254858 Ti 2.05065167 4.12048929 2.01931366 -0.12071490 0.10142987 0.26154149 Ti 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18.47821806 6.12798158 -0.03492494 -0.06247817 0.08677016 0.17023189 Ti 18.54657486 4.13197488 2.03594967 -0.09453743 -0.08474479 0.22282371 Ti 16.49282460 6.21064275 2.02475712 0.00162666 -0.25086946 0.27775831 Ti -0.03374823 8.20032287 0.00121834 0.24128940 0.07686544 0.29461540 Ti 2.00513876 10.25136362 0.00981989 0.13887469 0.15863932 0.03867458 Ti 2.04775288 8.19348330 2.09129636 -0.19431557 0.30177090 -0.30217024 Ti -0.03390819 10.30510793 2.02048935 0.05407564 -0.11118115 0.09814205 Ti 4.07924768 8.25712980 -0.00322011 0.01967866 -0.14913392 -0.15124899 Ti 6.15335420 10.27489940 -0.03329530 0.16499258 0.03345633 0.02772964 Ti 6.13954714 8.20292805 2.03717484 0.26501646 0.24235206 0.02059903 Ti 4.13464036 10.29951335 2.03990692 -0.27321694 -0.13692899 0.15054944 Ti 8.20696193 8.17988327 -0.01477584 0.05345336 0.23114082 0.00181670 Ti 10.25775468 10.30349905 0.03724782 0.32472281 -0.25208360 -0.28881562 Ti 10.27870099 8.22027127 2.05929806 0.18743383 0.01035564 -0.17986620 Ti 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0.17555526 -0.09541338 0.17074408 Ti 16.41922686 14.41168024 2.03087342 0.32672830 0.18538129 0.23719459 Ti -0.02371799 16.42434550 -0.03362516 0.39581234 0.07807785 0.43989768 Ti 2.04499408 18.52032028 0.02864836 0.12086132 -0.41916326 0.25490634 Ti 2.06608621 16.44549877 2.05120381 -0.24418008 0.24514338 -0.09706819 Ti 0.00476833 18.52289943 2.01076845 0.29187900 -0.48215902 0.14808183 Ti 4.07773048 16.42150563 0.01517386 0.15048925 0.21007274 -0.05680889 Ti 6.18552010 18.48719568 0.05490207 -0.10519916 -0.11661988 -0.01923491 Ti 6.14094323 16.49993038 2.07752281 -0.03109834 -0.27276095 -0.09143331 Ti 4.14906332 18.51674225 2.04092491 -0.23292483 0.00290879 0.11409347 Ti 8.19495549 16.47047046 0.00371492 0.10072988 -0.19425156 0.02834388 Ti 10.28023996 18.53973175 0.00632114 -0.00437653 -0.42284981 0.33271076 Ti 10.25694080 16.44113921 2.06728937 0.10505263 0.17174749 -0.22322688 Ti 8.20807065 18.49176095 2.06451158 0.18407996 0.13132712 0.17485405 Ti 12.38181009 16.46912144 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0.11134594 -0.01754273 -0.04612632 Ti 16.45676650 10.25343244 10.29288681 0.04864005 0.25464732 -0.20014021 Ti -0.01612226 12.35017194 8.22950340 -0.02736289 -0.03363824 0.13834898 Ti 2.03857661 14.42166741 8.27014062 0.17110675 -0.13168731 -0.34296802 Ti 2.05505536 12.35137231 10.31420375 -0.31346682 -0.21173053 -0.18690237 Ti 0.00306266 14.43046170 10.25141743 -0.25165806 -0.13355212 0.26545391 Ti 4.09942031 12.37567480 8.25159323 0.09504031 -0.07507738 -0.08364441 Ti 6.21037788 14.41495028 8.21115076 -0.27590682 -0.12279572 0.16114606 Ti 6.21140149 12.31902873 10.32420155 -0.44932911 0.25112792 -0.50627363 Ti 4.10807030 14.39904894 10.24837972 0.19453525 0.15826885 0.02645656 Ti 8.23935340 12.32860897 8.23857248 -0.10146264 0.00669050 0.00825362 Ti 10.29612457 14.35011922 8.21601048 -0.18325862 0.22945515 0.10142963 Ti 10.32783861 12.32682782 10.26185066 -0.21801398 0.10093114 0.01829383 Ti 8.20292761 14.37230590 10.30757626 0.24851331 0.14525610 -0.05623040 Ti 12.37293287 12.37841036 8.20944396 -0.22578336 -0.35457883 0.13330204 Ti 14.37786419 14.40422942 8.26671139 0.13567072 0.20588072 -0.33906591 Ti 14.40439636 12.38147520 10.28605109 0.09233603 -0.36914028 0.10042447 Ti 12.36973170 14.37366026 10.27983980 -0.12640821 0.21788492 0.13483187 Ti 16.44151905 12.36839061 8.19688598 0.17219346 -0.25998529 0.29445128 Ti 18.54670613 14.37219776 8.19312161 0.17273787 0.12866225 0.36835244 Ti 18.50331156 12.37028243 10.31939694 -0.03974368 -0.11890327 -0.16223011 Ti 16.48062573 14.46178838 10.25105025 -0.00008130 -0.25857428 0.18025624 Ti 0.03663195 16.46566385 8.25176303 -0.14894049 0.24051923 -0.07153188 Ti 2.08928239 18.50577940 8.21486080 -0.19275349 0.10949986 0.10481767 Ti 2.06198872 16.42916340 10.28064897 -0.08556283 0.44265454 0.23260051 Ti 0.00056434 18.55330247 10.32525315 0.39576992 -0.44872069 -0.09623498 Ti 4.10371532 16.52052057 8.23330630 0.06958984 -0.38730909 0.18023502 Ti 6.17414391 18.51557440 8.23998787 0.15546429 0.27524072 0.09449595 Ti 6.20182197 16.49750439 10.27185345 -0.24625225 -0.17944651 0.03909833 Ti 4.11001841 18.53372623 10.32495337 -0.09408432 0.08025867 -0.23586597 Ti 8.21951603 16.44155085 8.26379981 0.19614959 0.19204437 -0.15386711 Ti 10.32228248 18.50153786 8.19164428 -0.24019184 0.18224042 0.16235873 Ti 10.31307381 16.42441255 10.25186030 -0.14034034 0.14636370 0.16699510 Ti 8.25627155 18.48317028 10.32670950 0.12503327 0.16508329 -0.12984369 Ti 12.32682896 16.47800771 8.25566294 0.08432273 -0.26975755 -0.25960020 Ti 14.39804340 18.48390389 8.22154524 0.14118618 0.20740326 -0.05710047 Ti 14.37575046 16.47962123 10.27323542 0.11028056 -0.02772633 0.19690433 Ti 12.33120083 18.51162190 10.25176165 0.01770231 0.18093380 0.18426630 Ti 16.45418610 16.42346347 8.24671702 0.14836497 0.42024805 -0.22216030 Ti 18.48626770 18.53490614 8.19251157 -0.30201178 -0.39607111 0.10101267 Ti 18.50952967 16.47043908 10.29726103 0.12557651 0.08057793 -0.18004425 Ti 16.42987131 18.54958520 10.26480183 0.18588242 -0.11012249 0.07488196 Ti 0.02592929 -0.03732544 12.35983794 0.20590388 0.25275567 -0.17511593 Ti 2.07438426 2.02516691 12.32421515 -0.21215159 0.25488109 0.05730469 Ti 2.02775018 -0.00934736 14.42376909 0.16539824 -0.04632301 0.17952069 Ti 0.03720804 2.00890987 14.35820980 -0.07601117 0.18836178 0.14956458 Ti 4.07736270 0.00901516 12.37756771 0.27773265 -0.13626923 0.06457353 Ti 6.18798500 2.07880002 12.38149514 -0.00145019 -0.03316639 -0.21559141 Ti 6.21267643 0.02134464 14.39922848 -0.25355145 -0.09362803 0.19578650 Ti 4.08566760 2.09853931 14.40406743 0.04263794 -0.37710582 0.15867344 Ti 8.21164609 0.00170679 12.35031633 0.03849852 -0.10242792 -0.23337102 Ti 10.26265731 2.02660984 12.31334356 0.10213379 0.07644391 0.30870894 Ti 10.25803817 -0.01261485 14.37147818 0.25067623 -0.02977321 0.13771543 Ti 8.25175197 2.06592350 14.42350777 -0.11562665 0.08281525 -0.20527637 Ti 12.36528963 -0.02545259 12.33362855 -0.19986545 -0.04290533 0.13336964 Ti 14.36195780 2.03255584 12.38533136 0.13585873 0.12509346 -0.48954504 Ti 14.41471569 0.00197339 14.37338428 -0.07882030 -0.11819279 0.34141803 Ti 12.34624414 2.07334658 14.42681203 -0.20175646 -0.26612718 -0.06675162 Ti 16.45586115 0.01401037 12.36342714 0.16030374 -0.02597684 -0.29907392 Ti 18.50935692 2.09337757 12.30331128 0.17407149 -0.25730196 0.09722870 Ti 18.52995559 0.03402408 14.38877261 -0.34231235 0.35562468 0.05911674 Ti 16.45306733 2.08338759 14.36617668 0.26882564 -0.27542685 0.44366689 Ti 0.03943851 4.14828397 12.31056327 -0.06200522 -0.30531833 0.24607427 Ti 2.09295940 6.20609315 12.31863972 -0.20979670 -0.12198415 0.25971055 Ti 2.07338993 4.12486007 14.43471139 -0.12855315 -0.12089527 -0.39237625 Ti 0.02502942 6.15456098 14.39253569 -0.06717977 0.17356786 -0.00986940 Ti 4.13249983 4.12396036 12.30395264 -0.23630850 -0.19083400 0.11700604 Ti 6.20541695 6.15745957 12.37265799 -0.18612197 0.25017007 -0.39005551 Ti 6.13406993 4.15161277 14.39565866 0.28106243 -0.28179611 0.16414627 Ti 4.13035349 6.13765031 14.41514848 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12.37407149 -0.35271287 0.03389346 -0.18949418 Ti 2.09842720 8.24440636 14.43974675 -0.28667554 -0.23172271 -0.19362365 Ti 0.02275511 10.26779729 14.42776946 -0.15243695 0.16089421 -0.09628975 Ti 4.10741408 8.23819244 12.33138557 0.35714644 0.03337298 0.11495947 Ti 6.19946659 10.32849617 12.31198268 -0.37360144 -0.34740911 0.54130930 Ti 6.17928942 8.18897143 14.42526248 -0.11604344 0.34726292 -0.19145782 Ti 4.10009795 10.30491405 14.43010004 0.34084598 0.02615876 -0.34435551 Ti 8.25364906 8.20162918 12.34562981 -0.19348485 0.19519371 0.01664383 Ti 10.29293385 10.29980890 12.31659801 -0.12466495 -0.05239436 0.33964885 Ti 10.28023492 8.25601085 14.43863623 0.13911621 -0.19022292 -0.33587576 Ti 8.20815355 10.29476390 14.42392190 0.09071267 -0.06029671 -0.14324830 Ti 12.37363919 8.20890447 12.33009161 -0.22595681 0.01315970 0.14593534 Ti 14.43558036 10.24945561 12.37169848 -0.12287012 0.23252930 -0.18724503 Ti 14.39060992 8.25357260 14.43551430 0.26359083 -0.30358062 -0.33712957 Ti 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0.42243439 Ti 10.32244349 14.43113817 12.31310580 -0.34325965 -0.17895148 0.05187674 Ti 10.31784063 12.37233701 14.42549586 -0.32178535 -0.19892580 -0.08420909 Ti 8.20745153 14.38380074 14.42666203 0.15039965 0.09719412 -0.16922771 Ti 12.32055533 12.34180242 12.38149470 0.29424077 -0.09793936 -0.19798945 Ti 14.40886651 14.43148729 12.31943899 -0.04768950 -0.03773871 0.05654460 Ti 14.37074718 12.30893786 14.42739099 0.12541824 0.22107767 -0.10357645 Ti 12.32891119 14.36906709 14.38234829 0.21272820 0.30673959 0.32892186 Ti 16.42940301 12.36885431 12.33870950 0.07821949 -0.03517583 0.06160772 Ti 18.50531174 14.39036838 12.35237064 0.21946148 0.07313492 -0.01962999 Ti 18.51628792 12.37552368 14.42392276 0.05709477 -0.07250594 -0.16283104 Ti 16.45024997 14.43889051 14.36687210 0.09133025 -0.22215511 0.24912323 Ti 0.00602541 16.45282184 12.37325069 -0.12084852 0.19320366 -0.28640286 Ti 2.07040120 18.55667076 12.32250565 -0.08012385 -0.12735821 0.21807880 Ti 2.03988393 16.44604212 14.32866245 0.18053283 0.28121960 0.26370616 Ti -0.02598880 18.50769422 14.44047965 0.35551754 -0.25514917 -0.12565681 Ti 4.14306458 16.44304370 12.30980419 -0.20451464 0.15547222 0.18136969 Ti 6.13442538 18.53642400 12.31094489 0.14016781 0.10187800 0.15061506 Ti 6.19762039 16.47886521 14.38605571 -0.24810908 -0.07503110 0.01887832 Ti 4.14943457 18.54983310 14.44254292 -0.27916865 -0.11822714 -0.24127352 Ti 8.21472451 16.44930145 12.35722107 0.09618883 -0.03432752 -0.16902818 Ti 10.32173832 18.53880294 12.34166086 -0.17463013 0.01225754 -0.16424356 Ti 10.25280927 16.46824940 14.38689971 0.15165324 0.08527697 0.15455069 Ti 8.21886999 18.50982845 14.33685841 0.00299324 0.27898456 0.22247359 Ti 12.31483603 16.47807927 12.37887691 0.14446085 -0.02032684 -0.21130044 Ti 14.39424180 18.47664763 12.31824354 0.13025923 0.15113867 0.09712927 Ti 14.42564985 16.45931843 14.37173860 -0.17549556 0.19699267 0.23393110 Ti 12.30668868 18.55474529 14.37349683 0.20454338 -0.03657114 0.30301048 Ti 16.52290255 16.44921556 12.36024143 -0.30139111 0.27116697 -0.30440228 Ti 18.52430917 18.51325879 12.32517508 -0.20790592 -0.20734472 -0.07151560 Ti 18.51145506 16.46122839 14.39565043 0.20104861 0.03984130 0.21141322 Ti 16.52686423 18.51184682 14.37410144 -0.21838553 0.08143478 0.14801250 Ti 0.00626716 -0.01703981 16.49876589 0.32321641 0.37747590 -0.17565801 Ti 2.05408353 2.07844475 16.50293454 -0.04508843 -0.27332896 -0.17674173 Ti 2.06764188 0.01164755 18.50821770 -0.05118098 0.32680131 -0.17725372 Ti -0.03286533 2.06699422 18.48121466 0.42519557 0.10703333 -0.24478303 Ti 4.08663440 -0.01909332 16.49949850 0.19245191 0.17316655 -0.20430442 Ti 6.20968354 2.06572746 16.44643308 -0.24608831 -0.04977603 0.26144169 Ti 6.18015977 -0.01474393 18.53995219 -0.02630569 0.41345367 -0.39969872 Ti 4.09610945 2.08249640 18.53143082 0.22655676 -0.09326644 -0.06509603 Ti 8.27033825 0.02910393 16.47129980 -0.15128284 -0.28680757 -0.04605183 Ti 10.26056969 2.09021983 16.42036520 0.37876726 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18.54227684 -0.35448032 0.09625824 -0.34858745 Ti 16.43708130 14.37229253 18.54826616 0.30983111 0.22377140 -0.11607445 Ti 0.02629357 16.49442559 16.48809267 -0.04503792 -0.15021363 -0.12900605 Ti 2.04117990 18.54734774 16.44865111 0.12505324 -0.18414462 0.09354133 Ti 2.02993404 16.43948592 18.55481887 0.21787949 0.15427972 -0.09127198 Ti 0.03228268 18.50347442 18.52596908 0.43925142 -0.39805276 -0.41424163 Ti 4.07890301 16.42149256 16.43690541 0.05278993 0.33936597 0.29051557 Ti 6.13063047 18.48453551 16.46908196 0.13831099 0.04202609 0.15609035 Ti 6.20804031 16.42051620 18.55740639 -0.17771259 0.27871901 -0.06903792 Ti 4.09329177 18.48016260 18.54495227 -0.03824228 -0.40429752 -0.39139201 Ti 8.21157589 16.49946083 16.43423754 0.07307430 -0.02834253 0.31875993 Ti 10.27138528 18.55567318 16.47593343 -0.06265764 -0.07668673 -0.07966071 Ti 10.31842575 16.43155890 18.50158276 -0.22136833 0.23248996 0.11599638 Ti 8.19374359 18.52791656 18.52847840 0.11340753 -0.37804507 -0.32108972 Ti 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