108 Lattice="12.136462265253773 0.0 0.0 0.0 12.136462265253773 0.0 0.0 0.0 12.136462265253773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-459.15363178131327 stress="-0.004068326657558032 -1.894286339399673e-05 -0.0003980926841674371 -1.894286339399673e-05 -0.003762828041467701 0.0003152361744913701 -0.0003980926841674371 0.0003152361744913701 -0.0033091359222395503" free_energy=-459.15363178131327 pbc="F F F" Ti 0.01658632 0.03397564 0.01888656 0.32100770 0.29497031 0.29502252 Ti 2.04444395 2.02085915 0.03451046 -0.07828312 0.14855206 -0.37177446 Ti 2.04053138 0.02767698 2.01754659 -0.09784868 -0.43605050 0.17917459 Ti 0.02132938 1.99240160 2.05435997 -0.28132513 0.25208981 -0.18273964 Ti 4.08172480 0.03544355 0.03223623 -0.06403652 -0.08784110 -0.16587377 Ti 6.09727709 2.05387462 0.01045014 0.12980686 0.00751889 -0.16220554 Ti 6.07046303 0.00867769 2.01929390 -0.00558451 -0.26748162 0.13912020 Ti 4.01979091 1.98922701 2.00400376 0.23740058 0.39608157 0.39596328 Ti 8.10442390 0.04514337 0.01577702 -0.24515463 0.00191874 -0.04734418 Ti 10.14309650 1.99647044 0.00935029 -0.14844539 0.33811968 0.12465823 Ti 10.07540236 0.02119203 1.98948032 0.12274297 -0.08448213 0.32650507 Ti 8.11602520 1.98250099 2.05520844 -0.15919081 0.54527345 -0.41558550 Ti 0.02812138 4.00577841 0.01273330 0.06382289 -0.07443314 0.13662209 Ti 2.03458643 6.02843608 0.01975994 0.11055579 0.16755290 -0.37655943 Ti 2.03392279 4.06192589 2.05843948 0.13458729 -0.26452391 -0.18725637 Ti 0.02490682 6.05114450 2.00594749 -0.38031030 0.18301755 0.12030462 Ti 4.08364705 4.03440337 0.01942845 -0.09280813 -0.00509755 -0.23080660 Ti 6.08050366 6.09468488 0.02226313 -0.04913390 -0.08865300 -0.32868844 Ti 6.09872807 4.04310810 2.05573815 -0.14001340 -0.11488957 -0.19393301 Ti 4.04207698 6.04854580 2.02425831 0.18533437 0.10082950 0.14556441 Ti 8.13527126 4.05835217 0.00164837 -0.07211240 -0.21724202 -0.20898735 Ti 10.10748043 6.11898290 0.02946802 -0.05962228 -0.04656939 -0.15716939 Ti 10.12071186 4.07246986 2.02691509 0.15730220 -0.11785535 0.09042406 Ti 8.07651402 6.03747352 2.00413613 0.12423096 0.27075705 0.34708467 Ti 0.03657495 8.07897366 0.02412220 0.15438505 -0.06814470 0.18146908 Ti 1.98259373 10.13816714 0.03219312 0.29449204 -0.23110892 0.22296243 Ti 2.05311233 8.06423635 2.04647863 -0.11550621 0.20316674 -0.24337747 Ti 0.01246741 10.11749957 2.05116294 0.11859701 -0.21600093 0.06060626 Ti 4.07108006 8.12258811 0.03808234 -0.21656435 -0.09329072 -0.27456194 Ti 6.09462869 10.13026536 0.03901825 -0.12021142 0.08548232 -0.10579887 Ti 6.10845938 8.11673838 2.02758535 -0.19745924 -0.23592899 0.21042440 Ti 4.07559832 10.10603295 2.04736398 -0.14202560 0.27568753 -0.06070099 Ti 8.05305894 8.12349725 0.01671325 0.30752536 -0.09378705 -0.30447516 Ti 10.14045940 10.08883009 0.00188948 -0.43023264 -0.35111000 0.37837038 Ti 10.13903225 8.06378859 1.98555054 -0.01120541 0.26559565 0.26130093 Ti 8.07763649 10.13960070 2.00753006 0.26711055 0.17260457 0.14617065 Ti 0.00113814 0.03753251 4.03281548 0.20631905 -0.14520714 0.06345561 Ti 2.01750418 2.05334486 4.07409035 0.18251710 -0.28283042 -0.12938943 Ti 2.06260370 0.00417970 6.10515047 -0.15067957 -0.24203339 -0.09766653 Ti 0.02715791 1.98788261 6.05300295 -0.27985273 0.32310664 0.05873771 Ti 4.01305423 0.01908835 4.08183298 0.18427691 -0.25250813 -0.22044845 Ti 6.08916160 2.04321582 4.02122678 -0.35629975 -0.22330875 0.09796474 Ti 6.09413305 0.02708868 6.07747482 0.10413338 -0.25922740 -0.13155891 Ti 4.05939807 1.99442072 6.08498285 -0.11764539 0.14978327 -0.14085971 Ti 8.08007850 0.03334120 4.03394470 0.12165772 -0.47029192 0.20775189 Ti 10.07975942 2.05539018 4.01782254 0.54022351 -0.18741453 0.02050104 Ti 10.14011965 0.00879663 6.10179308 -0.23909428 0.07214227 -0.21602358 Ti 8.13069345 2.05158938 6.03416245 -0.24715343 -0.40716129 0.37529625 Ti 0.03717921 4.04274844 4.00681355 -0.47624386 0.09023874 0.26111619 Ti 2.00691748 6.10333587 4.04849722 0.12223159 -0.16291311 0.16562988 Ti 2.04424896 4.03567790 6.05306643 -0.06199563 0.18975275 0.05126592 Ti 0.00949642 6.07832776 6.09888382 -0.34098743 -0.11247095 -0.25360305 Ti 4.04688234 4.02670243 4.07574867 0.04373204 0.05166614 -0.19287041 Ti 6.05583392 6.09077509 4.05821395 0.22974438 -0.10310259 -0.02810463 Ti 6.05802065 4.00848921 6.10395572 0.12386442 0.35007496 -0.13455559 Ti 4.08436896 6.10162083 6.05276077 -0.30596586 -0.23626569 0.21842893 Ti 8.05269421 4.02909998 4.08376440 0.18369663 0.42569044 -0.25513110 Ti 10.09681689 6.11981685 4.06991744 0.16933411 -0.19761094 -0.16305616 Ti 10.08776140 4.03219600 6.04218938 0.56224159 0.13999549 0.06863543 Ti 8.11753126 6.07775227 6.10480862 -0.43377274 0.09360470 -0.21917579 Ti 0.02106674 8.11618914 4.06868216 -0.36708202 -0.10464152 -0.07514456 Ti 2.04678680 10.08371675 4.02703384 -0.07009742 0.31971501 0.12936269 Ti 2.00309193 8.06731020 6.10022149 0.37355639 0.27126839 -0.19186483 Ti 0.02989357 10.14460255 6.10452836 0.06503056 -0.04935369 -0.19925132 Ti 4.04444509 8.07990190 4.06854062 -0.05598264 0.05403526 -0.21713213 Ti 6.05999812 10.09055492 4.06724900 0.11982862 0.45829074 -0.16040741 Ti 6.03651183 8.11564529 6.06232273 0.19249937 -0.20316435 0.20757183 Ti 4.03989151 10.14039714 6.04507787 -0.14178957 0.10104665 0.30907546 Ti 8.08023938 8.11135430 4.05483369 0.07553460 -0.10037287 -0.18122452 Ti 10.08991975 10.12221801 4.01101512 -0.13380332 -0.11812666 -0.03785439 Ti 10.09925408 8.13715870 6.05558373 0.26473623 0.03956227 0.26306000 Ti 8.05691284 10.12347121 6.09614575 0.21233065 0.30381156 -0.16483199 Ti 0.02117784 0.00937017 8.01981557 0.09272860 0.12123532 0.22620855 Ti 2.01910368 2.05672968 8.12303780 0.13575564 -0.23694602 -0.16262463 Ti 1.98854965 0.02803559 10.12147090 0.35244580 -0.07850512 -0.28076415 Ti 0.07647992 1.99540968 10.15088140 -0.13237548 0.33651999 -0.26805267 Ti 4.07676483 0.03069398 8.08251346 -0.18136866 -0.30665079 0.28486138 Ti 6.05842582 2.05470765 8.06210226 0.24122296 -0.06612417 0.23678940 Ti 6.08642812 0.06212620 10.11533779 -0.02786422 -0.06182875 -0.04603849 Ti 4.05155556 2.00983886 10.14545013 -0.12999131 0.13085812 0.11815404 Ti 8.07353087 0.00859749 8.10613072 0.11345379 -0.04608167 -0.08717978 Ti 10.14441336 1.99592276 8.05364119 0.04544168 0.22388420 0.25728104 Ti 10.12170136 0.02459629 10.09024926 -0.43124457 0.41504514 -0.33604352 Ti 8.05381828 2.06137681 10.11151557 0.34973350 -0.12628732 0.04525711 Ti 0.03488574 4.05241877 8.05204818 -0.32429798 -0.15066718 0.27029518 Ti 2.00309738 6.09198263 8.08654713 0.19467865 -0.25495695 -0.06182705 Ti 2.04476212 4.07383754 10.11444331 -0.08789873 -0.10664768 0.26567760 Ti 0.01246075 6.08136803 10.12567047 0.02219717 -0.01006192 -0.23132446 Ti 4.02092117 4.03177333 8.05072648 0.04439159 0.15065318 0.30813439 Ti 6.05710742 6.07884792 8.12315199 0.07982307 -0.16953347 -0.18067723 Ti 6.06468127 4.02320407 10.13375003 -0.16776268 0.07180308 0.09501001 Ti 4.02458422 6.04793118 10.10061082 0.13520046 0.00167143 0.34645340 Ti 8.11841257 4.05314772 8.06415338 -0.17416804 -0.22305292 0.22378744 Ti 10.09472675 6.06303396 8.09501307 0.35153705 0.20437594 0.10119687 Ti 10.09845330 4.03289486 10.11331252 -0.07139649 -0.08344566 -0.16756172 Ti 8.05405586 6.03432310 10.13364374 0.10893544 0.28696539 0.19425334 Ti 0.03676599 8.12391016 8.06056534 -0.53784003 -0.05610128 0.37093464 Ti 2.01892071 10.11334775 8.07910073 0.24744155 0.23588242 0.19871685 Ti 2.01650471 8.05639958 10.10181434 0.01538016 0.31443122 0.35219926 Ti 0.02300656 10.12013947 10.14588259 0.44043870 -0.45256828 -0.46611188 Ti 4.03138666 8.05705347 8.13113605 -0.01261351 0.41619265 -0.30697432 Ti 6.09571916 10.08237380 8.08060069 -0.38338866 0.42099578 0.03323572 Ti 6.03822632 8.13002756 10.10756486 0.16290420 -0.19900865 0.40206902 Ti 4.03799158 10.13978584 10.12420916 -0.12523277 -0.16950890 -0.23374712 Ti 8.06383139 8.09535668 8.08359291 0.27567551 -0.07100893 0.24190940 Ti 10.07412309 10.15373433 8.11993203 -0.16169414 -0.25886175 -0.12259317 Ti 10.08831196 8.12067884 10.14956302 -0.36499653 -0.18190033 -0.35296333 Ti 8.05122986 10.14958056 10.11417421 -0.01612246 -0.21127381 -0.09954995