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=-131.26838738406266 stress="5.594530352564664e-05 -4.1166720053226854e-05 4.649577353273984e-05 -4.1166720053226854e-05 -5.934918995234785e-05 -1.7370526193019893e-05 4.649577353273984e-05 -1.7370526193019893e-05 -3.411078831933755e-05" free_energy=-131.26838738406266 pbc="F F F" O 34.69636504 34.80580300 35.02488364 -0.91492544 -1.56170005 0.49208147 Ti 36.20222635 36.43315227 36.18287496 0.09006101 3.39944953 0.69540532 O 37.48056881 37.61215380 34.71012365 1.03719685 2.12649315 1.55015148 Ti 38.37214317 38.86704369 36.42561835 2.07753969 -4.57944308 -3.07149659 O 37.47139278 35.69851402 36.85266628 -0.05742956 -1.46166616 -1.14825613 Ti 38.78830156 36.07872596 39.46294358 -5.29522823 2.97014767 0.27768815 O 34.81879355 37.66796759 37.48090239 1.00296753 0.63036315 -0.80666245 Ti 36.66196370 38.18861004 38.95158946 -0.80044513 0.48630804 0.95472347 O 39.83507312 34.70709053 34.77087579 -1.07313458 0.86931179 0.73437757 Ti 41.51976819 36.42309287 35.99854655 -2.10271237 -4.55466326 4.00369528 O 42.82856818 37.97944473 34.70628871 0.15245202 -0.55233022 -2.94397468 Ti 42.85020984 39.23897872 35.80581331 -0.44346429 5.07833918 5.02269016 Ti 41.82734985 35.25703355 38.30774945 5.61376382 -0.41013809 -4.95592264 Ti 43.87573731 36.38981589 39.11453228 -1.96436101 -0.34129834 -1.50020843 O 39.51156088 37.73805177 37.27089383 1.10172413 -2.06648116 0.35333304 O 41.64375872 39.41144195 37.91516455 -0.34951667 1.08689487 1.11146102 O 35.23125055 39.74167486 34.60444589 3.71392065 -1.78756346 3.20996744 O 36.62485590 41.19243362 36.04458541 -12.88019044 -8.81513303 9.72883545 O 37.56012935 42.06446472 34.92377410 8.70650716 9.06563306 -14.22256222 Ti 38.78846571 44.10018238 36.15481833 -0.01230146 1.95262072 -0.71000606 O 37.89374367 39.98993697 37.22797920 1.97758034 -1.66610829 2.38881556 Ti 38.58370573 40.91891333 38.34106141 2.52153486 2.89519597 5.13321215 O 34.79828272 42.39877217 36.79392174 0.44621094 -1.69194675 0.54479239 Ti 36.43587026 43.37391336 38.93130061 0.05677926 2.03393254 1.57865720 O 40.30557315 39.96710492 34.94814553 -0.61085362 0.91957884 -0.37621990 Ti 41.14863438 41.11659227 36.16351463 -1.76017162 -2.48730970 0.41661673 O 42.17839442 42.29620590 34.73278109 -1.07400817 0.34849599 -0.50309067 Ti 43.72959309 43.31799019 36.34284363 0.98610257 0.66311793 -1.10305091 Ti 42.61874224 39.98735266 37.83003905 0.59718241 -1.92712213 -2.67054471 O 43.98956325 41.23142130 38.31491526 0.64580643 -1.01696884 1.65104273 O 40.07969111 42.41489227 37.51654600 -1.92395205 -1.27211616 -2.33861682 O 41.69479542 43.35744518 38.46361660 2.27884009 1.42863073 1.71357803 Ti 35.46520233 35.25382594 39.88962442 0.82409964 -1.05388227 0.39829643 Ti 36.61047368 35.85378625 41.14451506 1.10562607 -0.69055735 -0.59829270 O 36.66351246 37.84793362 39.89599262 0.14986621 0.10481113 -0.03782881 Ti 39.13722529 38.47270945 41.37524400 -0.49961239 -0.51025900 0.21495248 Ti 37.56637917 35.48104321 42.90545546 -3.26116821 -2.54557587 -2.27196217 O 38.68888509 36.08620516 43.44057059 4.82978338 1.09441895 0.74606512 O 34.53970524 37.42220313 43.08630490 1.00137856 1.87550473 -1.01314987 Ti 36.12464005 38.73249128 43.58715790 0.69381481 -0.78880386 1.03265223 O 40.54296396 35.17225757 39.28100062 -1.93676788 2.25509949 -1.01529059 Ti 41.21066216 36.04007171 41.33835502 -3.80461841 3.93260198 -0.08422896 O 41.98262012 38.08244279 39.95468680 0.12831331 1.53494656 0.21521826 Ti 43.59783135 38.37118554 41.35572018 0.43660598 -1.41598791 -1.35688984 O 41.70397660 35.08041166 42.57359302 -0.91929603 -0.67310044 3.28864092 O 44.06307662 36.10135932 43.31510977 -0.50666915 1.22546487 0.94686217 Ti 39.51964547 37.25979155 42.17723384 4.01775350 1.25168831 -4.46498260 O 40.98873431 38.45399621 43.71211986 -2.78658395 -1.00506470 1.30321560 O 35.01194492 39.91445021 39.51087016 0.60395609 -1.09111715 -0.79992807 Ti 35.55585313 41.57097655 41.79821172 -0.90108227 0.91384182 0.16813424 O 37.96543266 42.34180975 40.04163954 1.23294400 -1.05219976 -1.36867399 Ti 39.12914392 43.33004603 41.18561825 -1.49413231 1.26383418 -0.15785761 O 37.47553996 39.89878546 42.78489687 -1.72238087 -1.43358821 -3.30371847 O 38.69629530 40.75236812 44.14534354 3.26677905 1.36265703 3.90388071 Ti 35.15156116 42.49934022 42.90773095 0.83414492 0.46817011 0.48379378 Ti 36.12038102 43.60424608 44.06358666 -0.91776364 -0.33898062 -1.10460431 Ti 40.35886605 40.23166904 40.43406537 -1.12731769 -3.48119409 -0.52442743 O 41.20049255 41.52221949 41.58737120 1.25495693 -3.96129751 -3.94802644 Ti 42.60231780 42.87283489 40.23857974 2.54380959 1.40588723 0.55147118 Ti 43.48968927 43.22453201 40.57592067 -1.17472594 -0.38440731 -1.33950798 Ti 42.15309958 40.54020474 42.96972749 2.49476700 -0.68303677 0.67415922 Ti 43.52390326 40.95872728 43.84706888 -0.32197735 -1.60270611 0.04321615 O 40.30607962 42.85603343 42.75949199 -5.87564589 2.90753604 2.66393155 Ti 41.40207049 43.58926597 44.12612256 0.08766782 1.35277203 1.54436742