108 Lattice="12.116077974081179 0.0 0.0 0.0 12.116077974081179 0.0 0.0 0.0 12.116077974081179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-441.92205687184463 stress="-0.0061297255225106284 5.7286523136171325e-05 0.0003477760194253977 5.7286523136171325e-05 -0.006082589899317988 -9.279236719093569e-05 0.0003477760194253977 -9.279236719093569e-05 -0.005980668235564276" free_energy=-441.92205687184463 pbc="F F F" Ti 0.03061977 0.03550465 0.01413656 0.55066271 0.58639613 0.63481389 Ti 1.99514688 1.98127783 0.02621170 0.05920378 0.33514324 -0.59931996 Ti 2.03414001 0.02142264 1.96085956 -0.12439283 -0.75676889 0.34658235 Ti 0.03439731 1.97969109 2.04728765 -0.78289124 0.15611633 -0.41007330 Ti 4.04351294 0.02746403 0.04609239 -0.05873262 0.06245323 -0.12197263 Ti 6.03260566 2.02774732 0.03069592 0.22302674 -0.00898711 -0.68610802 Ti 6.02058090 0.01475342 1.99709802 0.41713077 -0.53512221 0.22609730 Ti 4.05441378 2.00398655 2.04042076 -0.38491321 0.31285913 -0.16239987 Ti 8.03810066 0.02475727 0.02121040 0.11605833 0.32827870 0.33088311 Ti 10.06492990 2.00202082 0.02065286 -0.35450036 0.07602071 0.32145007 Ti 10.08400921 0.01525133 1.98463532 -0.51223291 0.42455808 0.11200087 Ti 8.10234206 2.02122993 1.98859453 -0.09614244 -0.27583047 0.10290722 Ti 0.02060110 4.03039627 0.00278258 0.27661390 -0.09958599 0.36643956 Ti 2.01153073 6.06228717 0.00167333 -0.18966412 0.22895348 -0.39949696 Ti 1.98555573 4.07367137 2.02427395 0.36058834 -0.20748446 -0.20738112 Ti 0.00797908 6.06479496 2.03380871 -0.53781527 0.19686262 -0.31653387 Ti 4.03863651 4.05635829 0.00611127 -0.20989873 -0.17732509 -0.38386259 Ti 6.03409319 6.09578250 0.02814454 0.25430365 -0.17026365 -0.62480094 Ti 6.05014144 4.01520460 2.03546744 0.10962590 0.16255569 -0.24271230 Ti 4.06328297 6.09639906 2.00352092 -0.25509847 -0.28443229 0.21261382 Ti 8.07297732 4.07206253 0.01383682 0.14619216 -0.12368126 -0.47077669 Ti 10.12439772 6.06369938 0.03858899 -0.29997076 0.09269293 0.27560102 Ti 10.09691716 4.04666554 2.04445370 0.45534248 -0.22792243 -0.29079016 Ti 8.08317860 6.09063263 1.98774984 -0.04703024 -0.26321207 0.27360292 Ti 0.00553875 8.12810667 0.00122043 0.49415975 -0.13449154 0.57616665 Ti 1.98347061 10.08109818 0.00593093 0.17683578 -0.42818993 0.42146189 Ti 2.02805254 8.11021791 2.03663685 -0.32903706 0.08187839 -0.48092622 Ti 0.04014602 10.12806540 1.99184268 0.40949054 -0.51864486 0.13881895 Ti 4.06015776 8.06679048 0.03270085 -0.23818175 0.44574511 -0.66710186 Ti 6.12157605 10.08907915 0.01038346 -0.06533002 -0.25645063 0.22837715 Ti 6.08079410 8.11775378 2.04003035 -0.14818356 -0.30036377 -0.14210140 Ti 4.07753834 10.08460215 2.00914555 -0.28441182 0.58213124 -0.18359412 Ti 8.07363403 8.07034414 0.00606624 0.36179866 0.24586978 -0.55203608 Ti 10.11149492 10.05693866 0.03572517 -0.87853244 -0.81061272 0.82622449 Ti 10.05983945 8.07537208 2.05597248 0.61431322 0.32404627 -0.19785502 Ti 8.06071960 10.05936093 2.05780062 0.58899586 0.71470240 -0.27258713 Ti 0.03564047 0.01950297 4.00831765 0.31764053 0.13725488 0.11435638 Ti 1.99647688 2.05967756 4.00268842 0.31712529 -0.32893522 0.22085570 Ti 2.05277052 0.02967445 6.06705660 -0.29259668 -0.43872950 -0.07875613 Ti 0.00438797 2.04495950 6.02512860 -0.46703434 -0.38915966 0.22909018 Ti 4.05335654 0.03702526 4.06187029 -0.28733017 -0.67352247 -0.18843784 Ti 6.02743360 2.03734455 4.07229594 0.40437918 -0.26397747 -0.40118689 Ti 6.05746664 0.00869801 6.05686906 -0.01619397 -0.47043715 0.26192904 Ti 4.03537391 2.05908078 6.03698448 -0.24430237 -0.10762623 0.47682189 Ti 8.05758797 0.03698827 4.07621566 0.11337743 -0.68301500 -0.51401190 Ti 10.06555126 1.98913777 4.07683669 0.71438822 -0.01295045 -0.37437847 Ti 10.07525203 0.01120675 6.08532271 -0.05084454 0.14412145 0.02462122 Ti 8.08650705 2.00050672 6.03470086 -0.06645972 0.24416496 0.48647669 Ti 0.01441382 4.03256551 4.04996920 -0.70164350 0.19477437 -0.19452280 Ti 2.04180705 6.09615417 4.01102813 -0.14491296 -0.45583686 -0.00438628 Ti 1.98621811 4.05988014 6.06490848 0.38781912 -0.13814144 0.04261604 Ti 0.00829460 6.04805198 6.06505359 -0.59271328 0.17967654 0.05411261 Ti 4.06998796 4.02291299 4.03794245 -0.51345570 0.23585367 -0.17606116 Ti 6.04320278 6.03415279 4.02043572 0.17056722 0.09586059 0.01848336 Ti 6.07403621 3.99883711 6.07172316 0.16394840 0.48211424 0.11535899 Ti 4.01897810 6.02798819 6.02348891 0.11243380 0.06895096 0.34651977 Ti 8.04198589 3.99425694 4.00313388 0.32385590 0.37216787 0.20510111 Ti 10.13169699 6.02760285 4.00610037 0.23611130 0.11608253 0.23815554 Ti 10.10571322 4.00219333 6.08869625 0.29246008 0.22949007 -0.21370398 Ti 8.08376994 6.08317805 6.02479364 -0.05897518 -0.45565287 0.08509099 Ti 0.01774081 8.07594036 4.04467792 -0.63302785 0.22873877 -0.23573412 Ti 2.04492924 10.08293391 4.05953398 -0.14390441 0.61250247 -0.16287960 Ti 1.99865875 8.03850720 6.03355208 0.18261306 0.38789842 0.54487890 Ti 0.02726079 10.08199181 6.01941872 0.25499612 -0.29546326 0.24660974 Ti 4.00876818 8.05676445 4.04211375 0.29042006 0.23869854 -0.10346609 Ti 6.05867698 10.08417780 4.02169702 -0.11769911 0.68851945 0.14829699 Ti 6.00445243 8.06378638 6.02699500 0.25902675 0.03494562 0.24748176 Ti 4.07200045 10.10312293 6.06761705 -0.19462301 0.37904729 0.13762601 Ti 8.03710755 8.06051033 4.05210627 0.53831826 0.13623335 0.09912031 Ti 10.13235437 10.10124389 4.08326768 -0.54471066 -0.49099460 -0.08837168 Ti 10.10611347 8.06521305 6.07168311 0.34001423 0.26051283 -0.10448443 Ti 8.04341028 10.12277154 6.03520859 0.35488591 0.20811737 0.15941111 Ti 0.03116048 0.01813200 8.05849779 0.32606644 0.39952365 0.07768139 Ti 1.99566580 1.98309141 8.10348047 0.11763609 0.32729402 0.12852978 Ti 1.98648470 0.03849582 10.11894220 0.11552507 0.27494844 -0.45284112 Ti 0.02653766 1.98218126 10.12210271 0.42678810 0.20357033 -0.53673115 Ti 4.06293719 0.02567921 8.07890566 -0.10850597 -0.41611860 0.18213913 Ti 6.09197663 2.05117527 8.10809108 -0.13347930 -0.42460707 -0.18923486 Ti 6.04649366 0.03060078 10.11677414 0.19582018 0.14650435 -0.38396327 Ti 4.06069351 1.98616668 10.12014311 -0.32161363 0.07323451 0.33222082 Ti 8.10753737 0.00418791 8.03887375 -0.01302002 -0.38393913 0.52471657 Ti 10.10100314 2.04679872 8.07260045 0.31351293 -0.24816501 0.48245455 Ti 10.10113326 0.02479614 10.09061153 -0.81620546 0.81271531 -0.86119860 Ti 8.06531543 1.97878563 10.10921844 0.45414377 0.05471171 0.35969854 Ti 0.02146943 4.04166763 8.06576054 -0.43445206 -0.17330751 0.46509487 Ti 2.02252657 6.08935858 8.11762204 -0.13207514 -0.16813028 -0.31281662 Ti 2.05372916 4.07245162 10.13499874 -0.25300614 -0.41985434 0.23302996 Ti 0.02982087 6.05873826 10.09147832 0.20160035 0.01239034 -0.20070155 Ti 4.04909170 4.06423979 8.06587179 -0.29569659 -0.26433935 0.11109477 Ti 6.05915527 6.08440263 8.09885214 -0.09372324 -0.41099890 -0.50448368 Ti 6.02269613 4.02232652 10.09293071 0.04739541 0.08109073 0.66557365 Ti 3.99884561 6.10558991 10.08516676 0.14275302 -0.23190197 0.81164519 Ti 8.06932182 4.05547011 8.10999688 0.27135880 -0.21754273 -0.16410929 Ti 10.09890443 6.04590998 8.06714284 0.41036150 0.15090261 0.30193433 Ti 10.12352521 4.07072935 10.12748113 -0.52805799 -0.18849755 -0.49228675 Ti 8.03897406 6.02374775 10.05824652 0.48729909 0.31252364 0.75693080 Ti 0.00464117 8.07929985 8.11379937 -0.45406241 0.32724518 -0.09194756 Ti 2.03462121 10.11440005 8.05509645 -0.19108023 0.21028675 0.09252369 Ti 2.00196998 8.11186390 10.07132986 -0.11886952 0.29519339 0.61927903 Ti 0.03689159 10.11385982 10.08365568 0.77140836 -0.72847652 -0.78117347 Ti 4.07204151 8.04084636 8.09969562 -0.38512371 0.65728678 -0.35994898 Ti 6.09356572 10.12839258 8.09652031 -0.17999882 0.24297148 0.09829505 Ti 6.03063726 8.05336882 10.07785411 0.24574735 0.50517045 0.70861986 Ti 3.99864893 10.11497205 10.09924075 0.06906865 -0.42018167 -0.45272247 Ti 8.03779660 8.04325931 8.03887335 0.51905116 0.54513960 0.29430881 Ti 10.10559496 10.07714332 8.05950687 -0.66788729 -0.58718454 0.03772191 Ti 10.08079232 8.10066115 10.10333237 -0.62937912 -0.12404097 -0.70748406 Ti 8.08104077 10.05922272 10.06332475 0.11936429 -0.47459528 -0.43609332