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=-177.74935264374778 stress="-2.901791649938737e-05 -1.2446668242263995e-06 -0.0002475878372919219 -1.2446668242263995e-06 -4.135890922477555e-07 2.6920328200164687e-05 -0.0002475878372919219 2.6920328200164687e-05 -0.00016608656704268372" free_energy=-177.74935264374778 pbc="F F F" O 34.81770602 35.11135441 35.49888302 -1.84484867 -1.96996623 -2.23089392 O 35.88554225 36.74685027 36.44619080 1.66555367 7.45947535 -3.49551079 Ti 37.17549986 36.99374166 35.11033940 -2.53903369 -1.81151661 3.69808813 Ti 38.29590751 39.14525894 36.29506684 4.67806573 -12.85161422 -12.81470233 O 36.65488617 35.09618064 37.53117755 1.33816681 -2.70845393 2.74449803 O 39.55398313 35.87489633 38.54195466 2.56500462 -5.67489610 2.45052481 Ti 34.98995997 37.60284801 37.67857095 3.62432984 0.85299904 1.47132099 O 36.60564770 38.91432631 38.26530835 -8.55132156 -4.47823948 -0.80118263 Ti 40.00256124 34.91557194 34.97304635 0.23124944 0.87602100 0.51025404 Ti 40.50890031 36.09783946 35.83306564 0.37659285 3.11825373 1.58669124 O 42.32444440 37.14916948 34.82845499 -1.60481916 0.76194790 3.89208357 Ti 43.59491944 38.68732821 36.06643354 -1.57843481 -2.48455712 -0.99231710 Ti 42.47579451 34.66621294 37.03075125 0.88436088 2.49720839 1.58228091 O 43.34294663 36.50878448 38.68224913 -2.03488724 -0.64456995 1.34463159 O 39.20090595 37.36144520 37.20835245 2.30085482 6.02018673 -7.61606253 Ti 40.60161339 38.70784603 38.59701410 -0.97014938 -2.82479826 0.13743437 Ti 34.91842176 39.86718358 35.21753834 3.21112682 2.34385738 2.19394905 O 36.29148472 40.93247553 36.18197367 -7.12484439 -2.25974760 -1.98452242 O 37.16847990 42.95675865 35.25108204 -18.09781989 -10.34833066 -10.79013245 Ti 38.29922158 43.71135882 35.85296040 18.50365030 11.97348804 10.21486433 O 37.85239068 40.01240128 37.45234021 0.39184219 10.28558897 11.14199145 O 38.39294486 41.52923994 38.11645674 6.01304383 7.68393828 1.67511023 Ti 35.02397035 41.99793634 38.12104428 1.88843850 -2.44020221 -1.12247602 Ti 35.82177407 43.06096682 38.46643068 2.23729085 -1.30601284 -0.20644446 Ti 40.55847018 39.99794817 34.90910565 0.36322777 0.04421640 0.21025698 Ti 41.07346001 41.54937501 36.11187482 2.63372281 2.76841296 -0.75993995 O 42.20603072 42.75406269 35.28543424 -7.33788980 -4.95648081 -3.31130698 O 43.52435739 43.27103056 36.63537337 3.84647264 0.93610457 4.23996227 Ti 42.17129762 39.90211531 37.01899979 1.85248817 1.39787737 3.45714618 O 42.95594948 40.51294249 38.77469746 -3.17718243 0.17363445 -6.89208575 Ti 39.96657831 42.68665650 38.00979829 -0.17661042 0.67487290 2.27000352 O 41.25453629 44.01480912 38.72261854 -4.32954728 -1.70916871 -1.81827450 Ti 34.77900217 35.40572814 40.38460379 1.18369036 0.91772583 -0.11474526 Ti 35.58978818 36.28469850 41.86053259 2.50423192 3.82930455 2.15418876 O 37.01331553 37.71092282 39.98918040 -2.98441942 -5.50589673 1.94323198 O 38.42717606 39.02372536 41.00912752 9.57428040 1.24677157 -4.82077940 O 37.70181805 35.06013070 42.20352564 0.20126526 4.41896708 3.03389812 O 38.36854933 36.08124714 43.29167641 0.57218514 -1.53153694 -3.97264734 O 34.67084823 37.80170100 42.52594550 -1.22050895 -4.51588164 -3.61631612 O 36.21364931 38.21975079 44.07416640 1.65671405 -0.32978723 2.28455381 Ti 40.22857773 34.67760347 39.75940230 -1.19386381 3.18805873 -0.55026545 O 40.70235317 35.95341899 40.87853060 1.36372963 -1.80979969 4.59882151 O 42.97535236 37.00194958 40.21715574 0.98806391 -6.04697262 -4.06890852 O 43.06349747 39.03064440 40.38126834 -1.18893339 4.15589055 7.37445816 Ti 42.21226400 34.88768723 42.41552815 -0.91207247 2.86042594 -1.86644536 O 43.61974885 37.13452672 43.82827022 -1.91914724 2.05198821 -1.69141771 Ti 39.88183094 37.20538658 42.99903148 -3.81084152 -3.13814054 -1.96274253 Ti 40.94877724 39.14663720 43.39751071 -0.07700532 -0.33544021 -0.63879298 O 34.52711520 39.92779995 40.17924033 0.51632993 2.63609488 -0.89098861 Ti 36.82047800 41.47667934 40.90488276 2.02564987 -3.47641284 0.07846764 O 37.93778783 42.76979169 40.29959825 -7.58441703 -3.13877263 -2.74177663 Ti 38.94768116 43.75384684 41.17966492 -16.71785342 35.36575012 -30.09632981 O 37.57392743 39.89959451 42.41368242 -1.23633035 8.48618281 5.70529393 Ti 39.30982513 40.91190631 44.06761866 -1.48573942 0.39879654 -2.31138943 Ti 34.53791613 43.17387709 42.02345016 0.11644075 -0.51228323 -0.31607137 Ti 36.61916123 43.56904339 43.26789154 1.03047329 -0.45747957 -0.60014303 Ti 39.43799182 40.65371052 40.70460191 -4.20557489 -0.71480160 0.75903494 Ti 41.19722866 41.01283637 41.81533644 -0.42212564 2.32511261 -0.16120439 O 43.15999148 43.11854273 40.16217196 -46.88842717 -21.05999326 -47.04285008 Ti 44.06864374 43.50947504 41.08392808 47.11191773 20.61093708 48.65718131 Ti 43.09031352 39.22429088 42.56788792 0.86466245 -3.15487687 -3.12927515 Ti 43.48291237 40.69545916 43.75099988 -0.63736877 1.08695852 -0.11514712 O 39.52831572 42.84543225 42.07558670 22.20766422 -36.57385896 34.62714847 O 42.05379259 43.23802944 43.58721882 1.32923605 -2.67655920 -0.49328220