108 Lattice="12.116086545727239 0.0 0.0 0.0 12.116086545727239 0.0 0.0 0.0 12.116086545727239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-441.9220844109173 stress="-0.006127439423614791 5.695935666371445e-05 0.00034775301920525204 5.695935666371445e-05 -0.006080831071421225 -9.246948746914874e-05 0.00034775301920525204 -9.246948746914874e-05 -0.005978449356283579" free_energy=-441.9220844109173 pbc="F F F" Ti 0.03061978 0.03550467 0.01413656 0.55065521 0.58642260 0.63482901 Ti 1.99514829 1.98127924 0.02621172 0.05921277 0.33516112 -0.59932551 Ti 2.03414145 0.02142265 1.96086096 -0.12434145 -0.75678866 0.34662527 Ti 0.03439733 1.97969250 2.04728909 -0.78288513 0.15610940 -0.41008991 Ti 4.04351580 0.02746404 0.04609241 -0.05875117 0.06244820 -0.12193872 Ti 6.03260993 2.02774876 0.03069593 0.22302940 -0.00897139 -0.68604976 Ti 6.02058517 0.01475343 1.99709943 0.41714074 -0.53505229 0.22606073 Ti 4.05441664 2.00398797 2.04042220 -0.38491669 0.31284116 -0.16233848 Ti 8.03810635 0.02475728 0.02121041 0.11604640 0.32827825 0.33091033 Ti 10.06493703 2.00202224 0.02065287 -0.35451829 0.07604235 0.32143007 Ti 10.08401635 0.01525134 1.98463673 -0.51227001 0.42450761 0.11204228 Ti 8.10234779 2.02123136 1.98859594 -0.09618086 -0.27582806 0.10297978 Ti 0.02060111 4.03039913 0.00278258 0.27662927 -0.09953071 0.36647254 Ti 2.01153216 6.06229146 0.00167333 -0.18971174 0.22892825 -0.39947686 Ti 1.98555714 4.07367425 2.02427539 0.36061077 -0.20747038 -0.20739191 Ti 0.00797908 6.06479925 2.03381014 -0.53771195 0.19686007 -0.31649314 Ti 4.03863937 4.05636116 0.00611128 -0.20990689 -0.17732511 -0.38386604 Ti 6.03409746 6.09578681 0.02814455 0.25435278 -0.17028086 -0.62476007 Ti 6.05014572 4.01520744 2.03546888 0.10967084 0.16254008 -0.24269161 Ti 4.06328584 6.09640337 2.00352234 -0.25509889 -0.28444400 0.21258907 Ti 8.07298303 4.07206540 0.01383683 0.14615396 -0.12361684 -0.47074559 Ti 10.12440488 6.06370367 0.03858901 -0.29993762 0.09267441 0.27558537 Ti 10.09692431 4.04666840 2.04445514 0.45529667 -0.22789495 -0.29072881 Ti 8.08318432 6.09063693 1.98775125 -0.04714909 -0.26326408 0.27359407 Ti 0.00553875 8.12811241 0.00122043 0.49418851 -0.13449029 0.57614474 Ti 1.98347202 10.08110532 0.00593093 0.17682230 -0.42825559 0.42152209 Ti 2.02805398 8.11022365 2.03663829 -0.32910676 0.08189531 -0.48094837 Ti 0.04014604 10.12807256 1.99184409 0.40953929 -0.51870510 0.13885920 Ti 4.06016062 8.06679619 0.03270087 -0.23818561 0.44576223 -0.66708907 Ti 6.12158037 10.08908629 0.01038346 -0.06533656 -0.25642131 0.22835247 Ti 6.08079840 8.11775952 2.04003179 -0.14815908 -0.30039067 -0.14201226 Ti 4.07754122 10.08460929 2.00914698 -0.28433664 0.58207051 -0.18358319 Ti 8.07363974 8.07034985 0.00606624 0.36175130 0.24582131 -0.55201921 Ti 10.11150207 10.05694579 0.03572519 -0.87852935 -0.81056641 0.82626839 Ti 10.05984657 8.07537779 2.05597393 0.61427063 0.32405763 -0.19785134 Ti 8.06072530 10.05936806 2.05780207 0.58901100 0.71462340 -0.27257216 Ti 0.03564049 0.01950298 4.00832050 0.31765928 0.13728119 0.11434691 Ti 1.99647830 2.05967901 4.00269126 0.31711489 -0.32885950 0.22088881 Ti 2.05277196 0.02967446 6.06706089 -0.29257752 -0.43869944 -0.07873327 Ti 0.00438798 2.04496094 6.02513287 -0.46696092 -0.38922162 0.22913239 Ti 4.05335941 0.03702528 4.06187316 -0.28734247 -0.67351280 -0.18844870 Ti 6.02743787 2.03734599 4.07229881 0.40440038 -0.26399705 -0.40115272 Ti 6.05747092 0.00869801 6.05687334 -0.01616549 -0.47033163 0.26190978 Ti 4.03537677 2.05908223 6.03698875 -0.24423948 -0.10765663 0.47683377 Ti 8.05759368 0.03698829 4.07621853 0.11328751 -0.68294197 -0.51402445 Ti 10.06555838 1.98913918 4.07683957 0.71439071 -0.01291928 -0.37438498 Ti 10.07525916 0.01120675 6.08532701 -0.05089688 0.14418762 0.02466410 Ti 8.08651277 2.00050814 6.03470514 -0.06645202 0.24413251 0.48645620 Ti 0.01441383 4.03256836 4.04997206 -0.70161027 0.19476859 -0.19456348 Ti 2.04180849 6.09615847 4.01103098 -0.14494249 -0.45590758 -0.00443768 Ti 1.98621952 4.05988301 6.06491277 0.38786296 -0.13819756 0.04260046 Ti 0.00829460 6.04805627 6.06505788 -0.59275756 0.17966556 0.05411301 Ti 4.06999083 4.02291584 4.03794530 -0.51342277 0.23587388 -0.17607875 Ti 6.04320706 6.03415706 4.02043857 0.17070852 0.09586722 0.01839400 Ti 6.07404050 3.99883995 6.07172745 0.16393031 0.48203537 0.11537605 Ti 4.01898095 6.02799246 6.02349318 0.11242527 0.06898557 0.34649814 Ti 8.04199158 3.99425977 4.00313672 0.32382725 0.37221382 0.20506110 Ti 10.13170415 6.02760712 4.00610321 0.23607160 0.11609964 0.23819410 Ti 10.10572037 4.00219617 6.08870055 0.29237885 0.22956022 -0.21366494 Ti 8.08377566 6.08318235 6.02479791 -0.05897426 -0.45567809 0.08508869 Ti 0.01774082 8.07594607 4.04468078 -0.63307221 0.22878186 -0.23574000 Ti 2.04493068 10.08294104 4.05953684 -0.14399215 0.61255905 -0.16286537 Ti 1.99866017 8.03851290 6.03355636 0.18255977 0.38796674 0.54482469 Ti 0.02726080 10.08199894 6.01942299 0.25507330 -0.29553788 0.24658189 Ti 4.00877102 8.05677015 4.04211661 0.29048784 0.23870283 -0.10347815 Ti 6.05868127 10.08418493 4.02169987 -0.11776552 0.68858256 0.14815286 Ti 6.00445669 8.06379209 6.02699927 0.25905930 0.03484932 0.24745082 Ti 4.07200332 10.10313008 6.06762134 -0.19460866 0.37907498 0.13758497 Ti 8.03711324 8.06051604 4.05210913 0.53833178 0.13618816 0.09908705 Ti 10.13236153 10.10125103 4.08327056 -0.54467628 -0.49096289 -0.08838661 Ti 10.10612062 8.06521876 6.07168741 0.33996214 0.26041732 -0.10447848 Ti 8.04341598 10.12277870 6.03521287 0.35496864 0.20814161 0.15949022 Ti 0.03116049 0.01813201 8.05850349 0.32605846 0.39952901 0.07765640 Ti 1.99566722 1.98309282 8.10348620 0.11759281 0.32727495 0.12841950 Ti 1.98648611 0.03849584 10.11894936 0.11552812 0.27494035 -0.45282949 Ti 0.02653767 1.98218267 10.12210987 0.42678417 0.20358920 -0.53671178 Ti 4.06294006 0.02567923 8.07891138 -0.10847022 -0.41609094 0.18211812 Ti 6.09198093 2.05117671 8.10809681 -0.13349216 -0.42463377 -0.18924363 Ti 6.04649794 0.03060080 10.11678129 0.19580703 0.14652941 -0.38402819 Ti 4.06069638 1.98616809 10.12015026 -0.32161020 0.07314228 0.33223466 Ti 8.10754310 0.00418791 8.03887944 -0.01305100 -0.38392325 0.52470850 Ti 10.10101028 2.04680017 8.07260616 0.31351824 -0.24810906 0.48243020 Ti 10.10114041 0.02479615 10.09061867 -0.81619734 0.81267213 -0.86121294 Ti 8.06532114 1.97878704 10.10922559 0.45414897 0.05467645 0.35972132 Ti 0.02146945 4.04167049 8.06576625 -0.43442482 -0.17333584 0.46509833 Ti 2.02252800 6.08936289 8.11762777 -0.13207560 -0.16812668 -0.31273745 Ti 2.05373061 4.07245449 10.13500590 -0.25300626 -0.41984335 0.23304257 Ti 0.02982089 6.05874255 10.09148546 0.20161573 0.01232474 -0.20069912 Ti 4.04909456 4.06424266 8.06587750 -0.29569677 -0.26424613 0.11105140 Ti 6.05915956 6.08440693 8.09885786 -0.09370167 -0.41102794 -0.50446227 Ti 6.02270040 4.02232936 10.09293785 0.04741628 0.08112576 0.66556785 Ti 3.99884844 6.10559422 10.08517390 0.14276304 -0.23191991 0.81157573 Ti 8.06932753 4.05547298 8.11000261 0.27142264 -0.21751969 -0.16408065 Ti 10.09891158 6.04591425 8.06714855 0.41028790 0.15082568 0.30192627 Ti 10.12353236 4.07073223 10.12748828 -0.52812092 -0.18845718 -0.49239611 Ti 8.03897975 6.02375201 10.05825365 0.48731923 0.31256660 0.75689202 Ti 0.00464118 8.07930556 8.11380511 -0.45403534 0.32732004 -0.09193891 Ti 2.03462265 10.11440720 8.05510215 -0.19108863 0.21023336 0.09251298 Ti 2.00197140 8.11186963 10.07133699 -0.11888105 0.29521586 0.61922836 Ti 0.03689160 10.11386697 10.08366281 0.77139409 -0.72849746 -0.78116454 Ti 4.07204439 8.04085206 8.09970135 -0.38513261 0.65728098 -0.35990856 Ti 6.09357003 10.12839974 8.09652603 -0.17992595 0.24298073 0.09831721 Ti 6.03064153 8.05337452 10.07786124 0.24573735 0.50513905 0.70862997 Ti 3.99865177 10.11497920 10.09924790 0.06903384 -0.42012081 -0.45269346 Ti 8.03780229 8.04326501 8.03887904 0.51909793 0.54509794 0.29432877 Ti 10.10560210 10.07715045 8.05951258 -0.66794460 -0.58726477 0.03773120 Ti 10.08079945 8.10066688 10.10333952 -0.62943057 -0.12402921 -0.70758903 Ti 8.08104648 10.05922984 10.06333188 0.11936849 -0.47457741 -0.43608105