108 Lattice="12.136460613444576 0.0 0.0 0.0 12.136460613444576 0.0 0.0 0.0 12.136460613444576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-459.11010902596286 stress="-0.0035081190908272104 0.00020471425826170612 -0.00028386065012077144 0.00020471425826170612 -0.004514696804618287 3.338688494410437e-05 -0.00028386065012077144 3.338688494410437e-05 -0.004111565416044428" free_energy=-459.11010902596286 pbc="F F F" Ti 0.01285349 0.00069642 0.02208196 0.28815980 0.25996307 0.34011643 Ti 1.99574292 1.98266897 0.00161523 0.17845324 0.07870324 -0.35137376 Ti 1.99186426 0.02062617 2.07802385 0.29927145 -0.45717792 -0.21324842 Ti 0.03476963 1.99746811 2.04132601 -0.51095006 0.18764388 -0.01681610 Ti 4.02993203 0.00742824 0.01055240 0.00097328 0.12588526 0.16529662 Ti 6.10663195 2.05386241 0.01003618 -0.19549845 -0.14887342 -0.18092451 Ti 6.04820627 0.01998336 2.05090718 0.03738009 -0.24253343 -0.17326058 Ti 4.01425980 2.01780927 2.01172732 0.38870771 0.01247280 -0.02271281 Ti 8.09377102 0.01380948 0.02672488 -0.14320897 0.10056284 0.14588761 Ti 10.11240701 2.01823690 0.04818416 -0.22511523 0.23971767 -0.03818708 Ti 10.12365677 0.06886917 2.02007377 -0.09849472 -0.00559923 0.27428152 Ti 8.05602669 2.00424207 2.05761522 0.21906176 0.28337592 -0.28208095 Ti 0.03864082 4.02480307 0.02179344 -0.13736535 -0.10357090 0.03671042 Ti 1.99586958 6.03426928 0.01951819 0.05384173 0.23318394 -0.24512858 Ti 2.01557607 4.00689556 2.00412837 0.09105476 0.31380064 0.22455522 Ti 0.00488834 6.04594252 2.06214435 -0.22702659 0.11743452 -0.08306511 Ti 4.04479245 4.04162592 0.02738475 -0.11932656 -0.20949500 -0.38817738 Ti 6.03199969 6.04354861 0.00417947 0.26907240 0.24930540 -0.58685395 Ti 6.09302818 4.07659826 2.01435398 -0.29099908 -0.49720078 0.15070523 Ti 4.07697030 6.06766193 1.99282205 -0.47307787 -0.16489417 0.57863893 Ti 8.07626376 4.06016204 0.02007837 0.18173162 -0.16181981 -0.42701261 Ti 10.15344805 6.04485480 0.01593472 -0.17377168 0.20234123 -0.00087072 Ti 10.11015547 4.05569031 1.98456119 0.18187100 -0.19679887 0.32971811 Ti 8.07099765 6.03588576 1.98276290 0.31789309 0.44264051 0.22000063 Ti 0.00898528 8.12427655 0.01260694 0.28153620 -0.29463072 0.16996036 Ti 2.04309408 10.15371561 0.01660527 0.09913719 -0.23728305 0.07275145 Ti 2.06291450 8.08347854 2.03569328 -0.25978452 -0.09633255 -0.01240995 Ti 0.03326293 10.08124833 2.00080945 0.15271817 -0.03243923 0.29420159 Ti 4.01393733 8.05445672 0.02102853 -0.03421260 0.14495859 -0.48973600 Ti 6.04582255 10.08952701 0.02685613 0.08892719 -0.12700134 0.06143706 Ti 6.05450482 8.05697798 2.00097402 0.25916926 0.11870026 0.08766265 Ti 4.03557138 10.07531019 2.01691407 0.10912090 0.36645960 0.12370472 Ti 8.12295781 8.11241847 0.02103685 -0.18522015 -0.20825893 -0.31501632 Ti 10.15056958 10.11971752 0.01563870 -0.39840576 -0.27181761 0.33926132 Ti 10.10964639 8.12013125 1.98810506 0.33748179 -0.32303256 0.15851048 Ti 8.09180749 10.09006139 2.04661004 0.03800439 0.38646098 -0.23317935 Ti 0.03223494 0.01445238 4.05460519 0.02591589 0.06820074 0.12608654 Ti 2.05873031 2.06097969 4.01884393 -0.20152859 -0.31071515 0.29972267 Ti 2.04519137 0.02269557 6.09319099 0.05112790 -0.25718002 -0.07099738 Ti 0.02612550 1.99832082 6.08503988 -0.30964706 0.12614283 -0.12377379 Ti 4.07654169 0.00551678 4.05015388 -0.30269101 -0.26254723 -0.10132858 Ti 6.10130928 2.03100888 4.07109284 -0.31159372 0.09457717 -0.15294117 Ti 6.03390645 0.00383271 6.04713864 0.28681792 -0.28395869 0.25410352 Ti 4.04716670 2.03076039 6.04381328 -0.03106163 0.10271664 0.41247992 Ti 8.09915165 0.03763929 4.02894849 0.02668151 -0.53318271 0.10513561 Ti 10.07915370 2.06886343 4.07573249 0.39589662 -0.10145639 -0.17187135 Ti 10.09639353 0.00141696 6.09151843 -0.00422282 0.10247193 -0.08936882 Ti 8.08803483 1.99056086 6.07853863 -0.10479956 0.19773799 0.05652961 Ti 0.00023292 4.01182496 4.08405348 -0.35524858 0.02345829 -0.16564427 Ti 1.98341592 6.08472909 4.07689642 0.51675545 -0.10022730 -0.35910009 Ti 2.01106399 4.08344709 6.03144051 0.12220819 -0.17738003 0.36944768 Ti 0.00801214 6.08911690 6.10337457 -0.41687703 0.03759671 0.11137351 Ti 4.04604525 4.00927658 4.04296244 0.13105175 0.42669845 -0.22996674 Ti 6.09914819 6.05729486 4.00816877 -0.12137701 0.21490411 0.15810723 Ti 6.07465692 4.07798105 6.06791025 0.03733164 -0.45083431 -0.02164750 Ti 4.08191847 6.05837382 6.08290211 -0.31796317 0.19263899 -0.26196602 Ti 8.05540477 4.02240346 4.03260091 0.28054858 0.14746363 0.06441685 Ti 10.09006276 6.05568925 4.03769068 0.13730735 0.05674032 -0.14366746 Ti 10.10432007 4.04565041 6.06460359 0.23631125 0.06953868 -0.02957639 Ti 8.05369532 6.06030782 6.07815191 0.31032516 0.29515042 -0.03927756 Ti 0.02849168 8.11041850 4.05684316 -0.37132749 -0.01420764 -0.16741851 Ti 2.06935586 10.13127290 4.04549715 -0.10151566 0.27362270 -0.05906973 Ti 2.02835006 8.11360768 6.03587627 0.13163337 -0.03965260 0.40789966 Ti 0.00831139 10.10787317 6.05116715 0.15859799 -0.05206560 0.15673880 Ti 4.08326775 8.10359360 4.07680964 -0.19089773 -0.24475060 -0.20549180 Ti 6.10683452 10.07978866 4.01085049 -0.15489417 0.46126147 0.07779426 Ti 6.05346122 8.13328331 6.02974139 0.22244046 -0.26273564 0.21539310 Ti 4.06001847 10.13898895 6.10439878 -0.06262426 0.34064026 -0.02395468 Ti 8.13548722 8.12041947 4.04546338 -0.23027568 -0.51453847 -0.09709458 Ti 10.12623377 10.06907839 4.04381898 0.02851731 0.15927250 -0.00999454 Ti 10.15078802 8.08766514 6.05413029 0.17205882 -0.22821207 0.21825693 Ti 8.10657153 10.07550433 6.09842146 -0.14316535 0.49320251 -0.15283662 Ti 0.01510865 0.02659613 8.11798739 0.09333303 -0.10910390 -0.14642676 Ti 1.98404463 2.04442674 8.08199846 0.65981141 -0.13562089 -0.08958004 Ti 2.04846935 0.00214688 10.12766901 0.08859746 0.12555791 -0.18274238 Ti 0.04515446 1.99600270 10.08931796 -0.01127974 0.18442372 0.17024700 Ti 4.06776762 0.00565094 8.12209519 -0.13863202 -0.18958271 -0.18361823 Ti 6.09993833 2.02174586 8.11928201 -0.14545216 0.20120371 -0.28766809 Ti 6.05625994 0.07216852 10.15328029 0.30117620 -0.18626803 -0.06096580 Ti 4.07072379 2.00016849 10.09928230 -0.18639897 0.38606648 0.23525160 Ti 8.12027217 0.02745588 8.09730564 -0.18653193 -0.30157737 0.20402738 Ti 10.12339056 2.04883751 8.08015355 0.29392302 -0.13126838 0.13460134 Ti 10.14756031 0.03566503 10.13004223 -0.46152011 0.46362067 -0.44674847 Ti 8.08834292 2.05778458 10.13566502 0.23724390 -0.04697375 0.18336135 Ti 0.01932341 4.01340039 8.11664495 -0.38367883 0.20778239 -0.16360195 Ti 2.00393761 6.08561965 8.11055691 0.25377067 0.05981363 -0.10269661 Ti 2.06787343 4.01869814 10.08712695 -0.04382287 0.18539236 0.35788833 Ti 0.00032924 6.09247953 10.09684923 0.10945819 -0.14054927 -0.00155453 Ti 4.06132129 4.07991348 8.08452121 -0.12475813 -0.37844754 0.07351697 Ti 6.05306608 6.05029244 8.06619804 0.27720987 0.30290908 0.22009184 Ti 6.10435888 4.09244433 10.13000566 -0.13673072 -0.20838945 0.16381756 Ti 4.07502950 6.10836643 10.14254487 -0.32716435 -0.06480309 0.19440019 Ti 8.11924023 4.02939453 8.05216830 -0.19263515 0.04875755 0.21361992 Ti 10.14916222 6.05131294 8.10120598 0.05042230 0.35987358 -0.15623911 Ti 10.12258442 4.07485742 10.07497196 -0.09923019 -0.16700743 0.06678904 Ti 8.08219847 6.07368022 10.09100925 0.10982554 0.15169399 0.10184831 Ti 0.01537173 8.12437943 8.13118633 -0.40785182 -0.08809313 -0.38712389 Ti 2.02174819 10.08651613 8.12982747 0.02305115 0.38624112 -0.36242489 Ti 1.98882237 8.12329861 10.10445676 0.37696763 -0.26004512 0.43655545 Ti 0.00645358 10.09385268 10.12155429 0.20280142 -0.14211553 -0.19776158 Ti 4.07070420 8.09460687 8.08707035 -0.24551658 -0.06750651 0.08449303 Ti 6.05667572 10.09278449 8.14528140 0.05400322 0.36534778 -0.05519796 Ti 6.05001945 8.07483931 10.14362591 0.14816338 0.21586704 0.18076397 Ti 3.99568975 10.15146111 10.13080332 0.09979764 -0.22000587 -0.05361708 Ti 8.06671719 8.13133911 8.07778610 0.20539769 -0.43223734 0.21442336 Ti 10.11518881 10.12207202 8.05169407 -0.11236349 -0.19580197 0.13915602 Ti 10.10412357 8.11343823 10.12959363 -0.22689244 -0.10110167 -0.33537938 Ti 8.10010230 10.13446337 10.14510732 -0.09542027 -0.21329472 -0.23135035