64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=44.52405070529022 stress="-0.0012408519843210579 -0.00023368063249629175 -0.00041890936219646664 -0.00023368063249629175 -0.0006365197891124696 9.451157983270097e-05 -0.00041890936219646664 9.451157983270097e-05 -0.0010639442197250518" free_energy=44.52405070529022 pbc="F F F" Ti 35.29354517 35.09384632 34.89928232 -16.55262989 -16.04808778 -11.08707076 Ti 36.26927979 36.03667905 35.53880732 16.58727413 14.81997210 8.30812442 Ti 38.04971836 37.73291300 35.18590077 -10.44434201 -4.73420905 -9.85601970 Ti 39.21649924 38.32736344 36.25182165 -1.87097536 12.74370073 -1.51444020 Ti 36.80207032 34.73696167 37.53006603 -1.08948383 -0.34290130 0.79771182 Ti 38.94882938 35.79154526 38.28865779 0.84923798 0.42690477 1.70697576 Ti 34.91787898 37.10769492 37.10949870 -0.51741853 0.33087183 1.30927317 Ti 36.55265512 38.36465593 38.52842759 -1.50714052 -0.99746385 -3.62313193 Ti 40.02712648 34.78535649 34.68616567 -0.09491056 0.49274485 0.84005959 Ti 41.87531801 36.71979233 36.26994806 3.94130740 -9.53095627 21.65004832 Ti 41.79294798 37.14954167 34.81907851 -4.72790476 6.59264264 -26.44776115 Ti 43.50688602 38.14975519 35.92888687 5.43424109 3.63912768 0.09709347 Ti 42.66134233 34.85962431 37.47734601 -3.96668373 -6.96818529 -1.71597378 Ti 43.93326315 36.10343641 38.48459053 2.32459205 5.69387694 2.03582398 Ti 40.37214251 37.65419816 37.17329455 7.05977625 -6.49409604 15.89602471 Ti 41.28141830 39.55441218 38.10632784 -19.04521557 6.82129628 -1.03283214 Ti 34.94581562 39.96847921 34.54614821 -0.51901829 -0.43748027 -1.37563444 Ti 35.75166580 40.73094690 36.63325221 -3.31364550 -3.47586113 -0.95999790 Ti 38.01972005 42.12764512 34.67466752 -3.10703807 -1.28981816 -0.67089772 Ti 38.83007152 43.75029656 36.11203957 -0.31442618 1.44575027 1.10368733 Ti 37.54197426 40.43184381 37.69876640 4.14947335 1.49717290 -1.09400818 Ti 39.24852317 40.95631720 38.91815114 2.92984173 10.84685064 -36.05705112 Ti 35.13254407 42.62049251 37.62245515 -11.79099978 -6.62312227 0.05045533 Ti 36.45522303 43.71819680 37.82341264 11.39062801 8.75852024 1.87848314 Ti 39.27958055 40.21381915 34.52220982 2.76693921 -1.03646485 -0.17926447 Ti 41.57559177 41.57388855 36.24781918 -14.85887989 -14.91829098 22.80030738 Ti 42.27486798 42.18149516 35.18186856 14.59290330 12.28326961 -25.21231401 Ti 43.50907377 43.67052713 36.43427017 0.75574429 0.96098333 1.96518555 Ti 42.82242359 39.27029376 38.27973463 19.35967272 -7.15769868 1.61407970 Ti 43.61962937 41.33131751 39.22926093 12.51971269 -13.48971818 -5.86006767 Ti 40.36540148 42.89694032 37.90777444 -11.71838132 -7.45429791 -7.23535306 Ti 41.61232067 43.61552624 38.70397196 7.63315688 14.79103432 1.99464936 Ti 35.05194403 34.95772186 40.13318647 -0.49173769 0.03883435 -1.57562668 Ti 36.73108471 35.84829128 41.69775631 -44.98968202 32.04544532 -66.42087054 Ti 37.96667680 37.97661173 40.29292364 -38.94165383 -0.34071786 -18.64507266 Ti 39.09699718 37.97200625 40.85696437 34.79888127 4.09870537 11.46499345 Ti 37.23807910 35.49569653 42.45381834 45.66065754 -30.81881296 67.00206564 Ti 39.23746571 35.94978872 44.10909134 -0.25410882 -2.24256677 1.68601345 Ti 34.79339571 38.29106502 42.74996436 -9.43371566 -3.32711687 -8.58569053 Ti 36.12442024 38.61195816 43.85224644 9.04765938 3.54993966 7.69992352 Ti 40.32201616 34.87203639 40.90231971 -4.50158996 -11.64936930 -0.94832198 Ti 40.81341300 36.59473061 41.06129485 -29.09316413 2.83095810 14.97620266 Ti 41.97700959 36.72539245 40.48031851 33.89536082 1.76524515 -20.61106723 Ti 43.32304531 38.28680825 40.90072061 3.83133449 4.40726349 2.09514375 Ti 42.46207555 34.62001938 42.23255398 -0.77597883 -1.49251105 -0.09609289 Ti 43.92262813 36.14372264 43.23785766 0.93078273 1.98926135 0.33055606 Ti 39.73187842 37.61126283 42.61469215 -0.74568426 1.99799636 9.17367533 Ti 41.60640122 38.62501571 43.57230587 -14.64367630 -29.21504934 23.73403590 Ti 34.97439037 39.37409869 39.99015829 -0.88239464 1.21579796 0.91575684 Ti 36.95073786 41.10552478 41.25095836 -4.71145760 1.31952991 -7.49762808 Ti 38.12400641 43.25928297 40.19954305 -5.23958578 1.76418305 -15.85499167 Ti 38.75596559 43.07360659 41.76528795 -17.73131238 10.13268836 5.53034685 Ti 37.88885400 40.26162095 42.80818984 -18.75550125 -15.87909301 -2.93357877 Ti 39.12830007 40.93641539 43.25996911 20.06149220 4.57992245 12.31260390 Ti 35.69627348 42.27841774 42.95418170 -2.64258335 -9.07268282 -2.05677752 Ti 36.25421916 43.86806500 43.70509114 3.24596166 8.75869711 4.06075560 Ti 39.15020334 40.59248829 40.16819221 -7.80741639 -12.90053445 36.36338809 Ti 41.02165085 40.95456070 40.77632122 7.11090460 -0.59206254 -0.00304532 Ti 42.62528611 42.48763196 39.70955613 -6.64032280 6.07552163 9.41063740 Ti 43.30436465 43.83347738 41.28811957 0.78090981 1.88884488 3.40948006 Ti 42.03756462 39.62555308 42.85535711 17.27069131 32.62201202 -21.69018497 Ti 43.78343371 41.39929838 44.06006693 -0.75356668 0.53435381 -0.71777664 Ti 39.99792772 42.44452641 42.29637803 10.80833647 -12.28811106 -4.20910159 Ti 40.98287224 43.28610325 43.26232978 14.73675281 7.05736057 11.55408384