500 Lattice="20.436648554207263 0.0 0.0 0.0 20.436648554207263 0.0 0.0 0.0 20.436648554207263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2200.3400769891714 stress="-20.759354889113876 1.320782750589963 -0.5239321834360595 1.320782750589963 -20.62377903187984 -0.3755179217914204 -0.5239321834360595 -0.3755179217914204 -20.671668067346253" pbc="F F F" Ti 0.01328336 -0.02494937 0.00765104 0.96930339 1.03346745 0.94416467 Ti 2.06147091 2.07193979 0.01971077 -0.28991660 -0.33319263 -0.23867061 Ti 2.00458659 0.03995941 2.03142339 -0.16606318 -0.40160514 -0.24893732 Ti -0.02158051 2.05671364 2.04070881 -0.10674234 -0.23022437 -0.27197246 Ti 4.05361667 -0.03815691 0.03513268 -0.05916624 0.63820316 0.50951482 Ti 6.07994980 2.05965628 0.00042615 0.15713329 -0.32445712 -0.06051925 Ti 6.09258249 0.00713414 2.03941862 0.10626360 -0.20231413 -0.29991626 Ti 4.05116063 2.02454240 2.06595485 0.31093586 0.14470602 -0.32953028 Ti 8.16045288 -0.01531380 0.01192531 -0.07016338 0.66154258 0.58359114 Ti 10.19448235 2.02550773 -0.01445353 0.04587969 -0.11300953 0.04926883 Ti 10.14875500 0.03463873 2.07867683 0.24816515 -0.23762424 -0.40161174 Ti 8.13485976 2.03051062 2.06582465 0.06869526 0.12005662 -0.33297430 Ti 12.23819357 -0.03999166 -0.00477359 -0.02184992 0.79163380 0.76126213 Ti 14.31368819 2.05966892 0.01419406 0.02023399 -0.50529707 -0.17198835 Ti 14.26518636 -0.03447308 2.06314293 0.16822496 0.13177401 -0.27516902 Ti 12.24851590 2.05366520 2.02769030 -0.06997727 -0.41398900 -0.12370269 Ti 16.40958925 0.02744943 -0.01311507 -0.12664360 0.80046871 0.86282143 Ti 18.38808821 2.06591529 -0.01447694 -0.73340162 -0.09159940 0.79832141 Ti 18.37046557 0.02464743 2.04539068 -0.69219690 0.73192004 -0.15108594 Ti 16.31794578 2.07744336 2.02900460 0.38332756 -0.49438253 -0.05231576 Ti 0.03989828 4.11455088 -0.01213604 0.41632145 -0.12978477 0.48744397 Ti 2.07711693 6.10073558 -0.00466745 -0.26156285 0.15412670 -0.13027912 Ti 2.01702240 4.07169103 2.04289624 0.19842499 0.09081262 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0.14828875 0.02467445 Ti 18.38882521 6.16665554 -0.00659689 -0.65495991 -0.15340514 0.67714182 Ti 18.41566326 4.06543447 2.06076502 -0.02585588 0.00715287 -0.38867659 Ti 16.34975580 6.13130866 2.07751236 0.29563884 -0.30472776 -0.56326426 Ti 0.00402065 8.15469927 -0.00311718 0.64977505 -0.04212332 0.59253779 Ti 2.03016462 10.23920212 0.02779896 -0.10992309 -0.33953214 -0.25380554 Ti 2.02704242 8.13598761 2.06285562 -0.06634702 0.22284274 -0.28314502 Ti -0.00610173 10.23256455 1.99067697 -0.17438663 -0.10582910 0.06491229 Ti 4.10642461 8.15920168 -0.02268617 -0.16849899 0.17014342 -0.05887613 Ti 6.10378075 10.25496301 0.01124931 0.16805986 -0.11415005 -0.14400304 Ti 6.14629513 8.15616124 2.06838642 0.01174342 0.11273898 -0.18356113 Ti 4.11411516 10.18191576 2.08428913 -0.28475372 0.10896328 -0.35317010 Ti 8.16733734 8.22661492 0.00943349 -0.08812319 -0.10844298 -0.29016735 Ti 10.24725418 10.24211103 -0.01278843 -0.25958147 -0.22379020 -0.28492554 Ti 10.17460287 8.15396675 2.08400947 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0.18525831 -0.28895147 Ti 16.32613391 10.19044435 10.18881742 0.13004113 0.07900297 0.23434768 Ti -0.00014841 12.23351438 8.20483340 -0.38363939 0.24063887 -0.22883335 Ti 2.00793626 14.27987478 8.18263506 0.09578060 0.29911481 0.11505944 Ti 2.02270936 12.28388953 10.24541584 0.26033072 -0.24652759 -0.08493258 Ti 0.01073696 14.30173969 10.25444160 -0.39425752 0.11637792 -0.28226127 Ti 4.05801289 12.27578618 8.14511410 0.12626486 -0.37720075 0.32742473 Ti 6.10022184 14.26989938 8.19894673 0.19074464 0.44335776 -0.59199500 Ti 6.16866235 12.29846339 10.17931984 -0.22645698 -0.37094804 0.26038559 Ti 4.12093453 14.29121533 10.16392998 -0.38620329 0.14435878 0.20387189 Ti 8.16456882 12.27983889 8.13994992 0.24712964 -0.16783313 0.36199841 Ti 10.25815622 14.27278220 8.19732392 -0.33189845 0.50830879 -0.24421536 Ti 10.24025157 12.23266770 10.23900115 -0.36533803 0.12107755 -0.34051842 Ti 8.17906910 14.33578676 10.18172665 0.20482943 -0.23201187 0.21474099 Ti 12.22294881 12.29477017 8.13426598 0.24870530 -0.56065097 0.06374600 Ti 14.29709384 14.27578161 8.20336294 -0.00539661 0.23566280 -0.39882018 Ti 14.26656739 12.23681707 10.17155631 0.12024594 0.13966034 0.39773044 Ti 12.22574531 14.29232491 10.19207709 0.35968695 0.25610902 0.26040466 Ti 16.36143817 12.29384746 8.20277316 0.23224025 -0.17983603 -0.36324225 Ti 18.41791054 14.32785649 8.13625119 0.20994364 -0.09460739 0.16226506 Ti 18.42585781 12.22912320 10.23670310 0.11852028 0.11647593 -0.24774100 Ti 16.34627166 14.29679877 10.18865850 0.12995012 0.04634840 0.28986208 Ti 0.02224399 16.38590134 8.20638579 -0.26800517 0.07147377 0.05775287 Ti 2.07377418 18.35574057 8.14880641 -0.50294882 0.45545362 0.24523678 Ti 2.07013975 16.33252733 10.23661654 -0.21879700 0.29328326 -0.11544747 Ti -0.03071091 18.42103726 10.17861036 0.78195136 -0.67534528 0.12119845 Ti 4.04986355 16.38678255 8.14341280 0.19559721 -0.43331302 0.00428044 Ti 6.13982955 18.40769809 8.17069970 -0.14654685 0.33501838 0.10988261 Ti 6.10707849 16.32373826 10.14924828 -0.03809906 0.24232335 0.35919397 Ti 4.08285602 18.37779113 10.23130606 -0.06524553 0.23896632 0.01958211 Ti 8.14358202 16.37671432 8.20364674 0.24366221 -0.32980792 -0.31567729 Ti 10.19626502 18.39416827 8.13435175 0.17627730 0.24834743 0.25952524 Ti 10.17751613 16.35952822 10.22469993 0.34267321 0.02088635 -0.16547763 Ti 8.19300389 18.37862502 10.22542366 -0.13077005 0.43657458 -0.14444840 Ti 12.25582744 16.36936091 8.17402252 -0.15786310 -0.10604031 -0.00044236 Ti 14.34425762 18.43001909 8.14320669 -0.04789703 0.17185420 0.19237424 Ti 14.28477469 16.35466433 10.15448366 0.13425901 0.04573123 0.43342426 Ti 12.26150925 18.42187288 10.25770692 -0.05291054 0.15328409 -0.23965352 Ti 16.35821464 16.31197328 8.17213307 0.10586563 0.33787533 -0.14693832 Ti 18.36481496 18.35433497 8.13473987 -0.50063166 -0.51482989 0.07527420 Ti 18.39890039 16.34128402 10.23263458 0.05179184 0.26235228 -0.01802078 Ti 16.33244057 18.41698444 10.18581194 0.33461089 -0.06301238 0.15808331 Ti 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0.54843655 Ti 14.29694043 -0.01733530 14.33591503 0.13750691 -0.02800160 -0.11674868 Ti 12.26231075 2.00930281 14.34569591 0.14774041 0.38992855 -0.19315444 Ti 16.34521175 0.02132602 12.23395362 0.16388400 -0.16936401 0.18139186 Ti 18.36034197 2.07321636 12.24071563 0.34074786 -0.41901638 0.01403466 Ti 18.35395397 0.02989754 14.32129819 -0.37818426 0.47865107 -0.02897373 Ti 16.38123610 2.04264821 14.34399505 -0.36900699 -0.09278899 -0.16648141 Ti -0.00109146 4.05938789 12.23587600 -0.24828038 0.06687991 0.24379343 Ti 2.07095458 6.09544914 12.25193939 -0.23351802 0.11663095 0.22076688 Ti 2.03813411 4.05130263 14.32459247 0.15980649 0.11265323 -0.18416712 Ti 0.02557593 6.12300841 14.34134905 -0.20081716 0.03502472 -0.31852082 Ti 4.12584033 4.06009244 12.28569314 -0.21707122 0.14197357 -0.20044159 Ti 6.11776898 6.16722958 12.25983086 0.46295417 -0.38611426 -0.12884043 Ti 6.12177914 4.11612052 14.33815461 0.35738511 0.05451359 -0.28100034 Ti 4.12158969 6.16521303 14.27216898 -0.41978824 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0.17147604 0.15568607 -0.39730736 Ti 2.05643077 8.21219006 14.26883645 -0.07817038 -0.26913684 0.31403708 Ti -0.00591579 10.25336979 14.26807989 -0.21057566 -0.08893421 0.25894487 Ti 4.09412784 8.13873723 12.22122255 -0.28179097 0.44165229 0.17275502 Ti 6.09226207 10.18697665 12.22325414 0.12082474 0.33810184 0.40914765 Ti 6.12777079 8.13732768 14.27802610 -0.01459763 0.53324086 0.35218675 Ti 4.05449496 10.23495719 14.33048942 0.36065919 -0.23380664 -0.18991295 Ti 8.21404242 8.22766831 12.29873946 -0.24303094 -0.17458082 -0.26862698 Ti 10.25264038 10.22403524 12.23405718 -0.25419290 -0.21654126 0.26560364 Ti 10.18088047 8.13976710 14.26801705 0.55554258 0.30452226 0.32881879 Ti 8.15569435 10.25988280 14.34231303 0.00448893 -0.29282808 -0.33354193 Ti 12.25031765 8.14078427 12.23621782 0.07261678 0.33438847 0.19972510 Ti 14.27893130 10.24496763 12.28198073 0.17213470 -0.21356483 -0.07950312 Ti 14.30596557 8.16621132 14.29255920 -0.15724377 0.20726471 0.04822894 Ti 12.22621916 10.25744030 14.32502354 0.35465514 -0.52396632 -0.24359178 Ti 16.34283746 8.14202502 12.25231331 -0.26243789 0.22543348 0.05014407 Ti 18.38261603 10.18285135 12.22117388 0.19635275 0.02789835 0.28054241 Ti 18.35599007 8.19133804 14.35236292 0.36836366 -0.18469289 -0.20945148 Ti 16.34964050 10.20312722 14.34138231 -0.21312101 0.14276995 -0.31384613 Ti -0.03460173 12.29395736 12.25462204 -0.17630566 -0.18503346 -0.02078360 Ti 2.08113965 14.29739972 12.22287851 -0.12445381 0.23002815 0.35643126 Ti 2.06864584 12.26955102 14.24906729 -0.19947473 0.03944928 0.34752255 Ti 0.02289024 14.27548571 14.28954606 -0.27197280 0.20248882 0.02319541 Ti 4.08168889 12.30044990 12.24568866 0.25974211 -0.26007158 -0.01701938 Ti 6.16053018 14.29901281 12.20957319 -0.06258197 0.12505936 0.25362073 Ti 6.16936269 12.27595402 14.27091485 -0.35647577 -0.09740376 0.06373330 Ti 4.11013879 14.32320801 14.33943815 -0.10416834 0.02678816 -0.15704056 Ti 8.17031049 12.20376318 12.23621597 0.10508843 0.31546701 0.00832684 Ti 10.25830397 14.28720954 12.23790363 -0.51528692 0.19361491 0.16039759 Ti 10.24523867 12.22614630 14.27208451 -0.38230158 0.45462818 0.24556381 Ti 8.17721484 14.28081166 14.32020341 0.26338646 0.06526280 -0.15109085 Ti 12.24444978 12.25272069 12.22476520 0.40103946 0.10266005 0.21672828 Ti 14.32810093 14.28106257 12.27545490 -0.26231629 0.11424077 -0.39353703 Ti 14.32337734 12.28560800 14.33907907 0.05093326 -0.16188433 -0.20008332 Ti 12.24359370 14.26607282 14.29555555 0.20936461 0.36385160 0.16621715 Ti 16.37607491 12.22696006 12.22656451 -0.20309524 0.08406333 0.15194687 Ti 18.36152234 14.30582219 12.28413186 0.29595039 -0.10705598 -0.13453002 Ti 18.36860517 12.24497451 14.33713145 0.17577087 0.00770645 -0.17976295 Ti 16.31672274 14.34025449 14.29582664 0.24947387 -0.30882408 0.23512697 Ti 0.00863530 16.32237865 12.22146398 -0.19970907 0.34134764 0.07761066 Ti 2.02035884 18.40226469 12.27092743 -0.06812268 0.04857666 -0.12235022 Ti 1.97966245 16.37531315 14.31836371 0.37446636 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