108 Lattice="12.116085113992892 0.0 0.0 0.0 12.116085113992892 0.0 0.0 0.0 12.116085113992892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-441.9557354820148 stress="-1.520980491902281 0.5611261031617869 -0.3868957416153904 0.5611261031617869 -1.8413233141953675 0.4044499124246208 -0.3868957416153904 0.4044499124246208 -1.4100579979665273" pbc="F F F" Ti 0.03810413 0.03621188 -0.00377303 0.63877295 0.74565683 0.74382794 Ti 2.04462042 1.98506077 0.02204952 -0.29207483 0.22831131 -0.56310063 Ti 2.00626283 0.03022693 1.96782792 0.01378070 -0.52842420 0.19929625 Ti 0.00549504 2.03719594 2.05254641 -0.38412190 -0.25630081 -0.28259193 Ti 4.05522250 0.01355942 -0.03168590 -0.03907135 0.20674323 0.36573837 Ti 6.05508086 1.98146603 -0.01816504 0.39833915 -0.01095670 -0.36524343 Ti 6.04224616 0.02528577 2.04791051 0.25073740 -0.53996139 -0.45541410 Ti 4.06189281 2.03475486 1.99474252 -0.26962854 -0.29133122 0.18527975 Ti 8.05491754 -0.03420756 -0.02683586 0.14105269 0.80375758 0.78162848 Ti 10.13355669 2.04192217 -0.00052823 -0.75519464 -0.11013640 0.67845763 Ti 10.06666253 0.03074259 2.01820298 -0.39527118 0.38775198 -0.27931470 Ti 8.10401676 2.03585334 2.05197409 -0.09001037 -0.12680006 -0.69912166 Ti 0.01662782 4.03079210 0.02654179 0.36783283 -0.17031776 0.30010870 Ti 1.98353437 6.07151481 -0.02816137 0.14309465 -0.21481758 -0.43423857 Ti 2.05199235 4.04304294 2.05598276 -0.27269267 -0.10464652 -0.41767143 Ti 0.02332577 6.03084540 2.01358898 -0.55960449 0.29551659 -0.26149993 Ti 4.07934621 4.02185886 0.01452738 -0.22913469 0.19448020 -0.65281291 Ti 6.13058174 6.07593102 0.00332426 -0.30862365 -0.12039859 -0.32158793 Ti 6.02655373 4.00217399 2.05160486 0.46470244 0.16564385 -0.18845451 Ti 4.00540669 6.03423992 2.02401229 0.18202896 0.26134041 -0.29524257 Ti 8.10501432 4.05098290 0.01909453 0.01605981 -0.31888477 -0.29748737 Ti 10.07648459 6.03186108 -0.03814117 -0.28680798 0.16220278 0.43808738 Ti 10.13474180 4.07774071 2.04602804 0.37815717 -0.29044436 -0.45441930 Ti 8.10048919 6.07728136 2.03981007 -0.11852291 -0.20667446 -0.20481425 Ti 0.03184256 8.05644919 -0.03275194 0.36370866 0.20311113 0.55426310 Ti 2.01760962 10.08248640 -0.02741580 -0.11605435 -0.55723632 0.56589419 Ti 2.01786376 8.05805633 1.97901640 -0.30115629 0.29921837 -0.09141796 Ti 0.00420627 10.06878352 2.04774773 0.53007818 -0.52961343 -0.24569962 Ti 4.04610084 8.05588825 -0.03322026 0.00224460 0.12251270 -0.31305009 Ti 6.08765325 10.06230154 0.00969541 0.03668736 -0.32233906 0.44528779 Ti 6.05545919 8.06899503 2.04782547 0.02615525 0.29098478 -0.18479590 Ti 4.00037892 10.06455678 1.99679105 0.24149712 0.51035923 -0.31158292 Ti 8.08094790 8.07116543 0.03484332 0.34055989 0.35382500 -0.53717466 Ti 10.06755929 10.13494552 0.02891047 -0.77307488 -0.84537154 0.77268358 Ti 10.07996132 8.08158599 2.02667593 0.63681239 0.11387291 -0.20525376 Ti 8.14550564 10.07950446 2.05574428 -0.33035480 0.46394396 -0.20959086 Ti 0.02341022 -0.02865053 4.01031029 0.45729939 0.45983781 0.02136922 Ti 2.04418236 2.04607913 4.04802359 -0.30601526 -0.30598041 -0.11492393 Ti 2.04138374 -0.00613102 6.05949949 -0.30171237 -0.26120587 0.09753946 Ti -0.02146666 2.02619897 6.01866267 -0.15832898 -0.23265451 0.14091615 Ti 4.05691227 0.01218301 4.04112928 -0.46009577 -0.67033158 -0.22311831 Ti 6.01214529 1.98845190 4.07658902 0.40730012 0.42478116 -0.25899824 Ti 6.01934115 -0.00120314 6.06255785 0.26920527 -0.61370096 0.29918002 Ti 4.03667019 2.02256635 6.04161103 -0.22135862 -0.05170708 0.45517374 Ti 8.08406963 0.03802125 4.01165130 0.04558291 -0.70140875 0.13681530 Ti 10.09018681 2.03232892 4.01175044 0.64214891 -0.08203423 0.15134448 Ti 10.07985282 0.02835714 6.04871870 -0.30793722 0.31757077 0.13463602 Ti 8.07596636 1.99846902 6.04284442 0.07450563 0.09969576 0.27374129 Ti -0.03191814 4.07875026 3.99521751 -0.30333295 -0.27331092 0.25546543 Ti 2.00105025 6.09713662 4.06013943 0.04907330 -0.20347688 -0.03748962 Ti 2.03995171 4.02864109 6.09906354 -0.38563013 -0.09574512 -0.17014212 Ti -0.02580195 6.03646333 6.02547262 -0.29311431 0.16485013 0.40818944 Ti 4.02502892 4.07255109 4.06334068 -0.07180532 -0.25564379 -0.15870844 Ti 6.03541040 6.04867193 4.00802935 0.12687391 0.15436093 0.15357385 Ti 6.02898832 4.05821897 6.03045785 0.31071896 -0.14085840 0.25583316 Ti 4.01038549 6.04261487 6.05568865 0.26962766 0.30619894 0.09003404 Ti 8.06947259 4.05564775 4.05196602 -0.16411490 -0.21544941 -0.06481093 Ti 10.08170239 6.02239747 4.01535369 0.67636807 0.45383942 0.23899079 Ti 10.10251227 4.07000597 6.03461047 0.44863352 -0.33325741 0.19697941 Ti 8.06598430 6.08724428 6.06826576 0.14525670 -0.15062827 0.14400967 Ti -0.00007600 8.06049354 4.03800996 -0.36044270 0.28406091 -0.11344465 Ti 2.04943470 10.12784023 3.98118892 -0.44643492 0.26561864 0.15510509 Ti 2.04052589 8.10529255 6.08056414 -0.44619314 -0.05858518 0.00662963 Ti -0.00494668 10.05806921 6.01984645 0.44695753 -0.29460726 0.12763079 Ti 4.01221700 8.06809940 4.01407480 0.12974364 -0.02541483 0.09521532 Ti 6.02608060 10.13033885 4.07160738 0.14857363 0.28871658 -0.39108194 Ti 6.07418774 8.06100221 6.05727362 -0.27835219 -0.01259806 0.03641393 Ti 4.01244313 10.06079693 6.02402098 0.11326224 0.64856066 0.38906696 Ti 8.07419619 8.05379348 4.07730788 0.14009970 0.28811256 -0.30265083 Ti 10.08304033 10.12767463 4.03882367 -0.20167545 -0.42170950 0.04038977 Ti 10.11979079 8.09142479 6.07294696 0.42485089 0.01092006 -0.10414525 Ti 8.06520318 10.08150598 6.02237356 0.28297025 0.61660808 0.11062772 Ti 0.01302756 0.00099174 8.06133216 0.57703585 0.59754671 0.04434552 Ti 2.03777288 2.01307736 8.14049682 -0.47391947 -0.17026778 -0.38388178 Ti 2.03463804 -0.00516440 10.09525105 -0.30743769 0.42750410 -0.33675160 Ti -0.01227405 2.02731351 10.05884504 0.53395539 -0.11370736 -0.38506616 Ti 4.00283543 -0.02240752 8.14000090 0.13605018 -0.34156575 -0.12446079 Ti 6.01896665 2.02388067 8.07111740 0.27730932 -0.18127001 0.06759251 Ti 6.09298667 0.01476678 10.06141428 -0.16659408 0.31865912 -0.13278119 Ti 3.98380797 2.05380144 10.11682308 0.29852490 -0.42499775 0.61709229 Ti 8.07669027 0.01785173 8.12144782 0.36168911 -0.27763512 -0.02762955 Ti 10.12535217 2.02216330 8.11336119 0.18530900 -0.25089988 0.08366886 Ti 10.11165831 -0.01491000 10.13022722 -0.92235280 0.95286667 -0.88928299 Ti 8.06869351 2.02231736 10.13709338 0.27912562 -0.15311393 0.19603038 Ti -0.01639961 4.01338216 8.07182956 -0.27228321 0.09354923 0.16502671 Ti 2.05727408 6.04984642 8.07466809 -0.54776136 0.14732461 0.21222121 Ti 2.03463615 4.06362326 10.12056861 -0.34609256 0.01317977 0.38232980 Ti 0.00065992 6.02008654 10.11919485 0.41338652 0.15091117 -0.50980146 Ti 4.05149396 4.02983955 8.09344751 -0.16626184 0.13316801 -0.10209785 Ti 6.08430009 6.02976098 8.09088374 -0.08762429 0.20059580 -0.19643441 Ti 6.02544358 4.03029363 10.06708668 0.30618335 -0.01770425 0.71456500 Ti 4.04301867 6.10127332 10.13572704 0.00526550 -0.19735139 0.39718800 Ti 8.08980995 4.02079594 8.05551220 0.11647469 -0.13451683 0.19926225 Ti 10.13528087 6.03892774 8.06910752 0.22198043 0.11000169 0.27347069 Ti 10.09653217 3.99277457 10.12691553 -0.41510641 0.08597684 -0.43565070 Ti 8.09126156 6.06545306 10.07815345 0.31406141 -0.08232826 0.38117340 Ti -0.00929492 8.07414585 8.09151593 -0.15688962 0.09963540 0.20619264 Ti 2.01758178 10.11239017 8.09925324 -0.30256955 0.15131307 0.23655076 Ti 2.03254182 8.04146928 10.12421163 -0.35990998 0.47410213 0.14521151 Ti -0.03507952 10.06488830 10.11249296 0.95680190 -0.89973886 -0.88567152 Ti 4.07541445 8.05871712 8.07005641 -0.18149261 0.33717090 0.20254635 Ti 6.11379992 10.10116474 8.07680312 -0.26881221 0.48230211 0.13483823 Ti 6.07675537 8.04890223 10.06907571 0.07666422 0.48585090 0.56115898 Ti 4.03661643 10.12672293 10.06596658 0.02979634 -0.56059556 -0.40342117 Ti 8.10078602 8.13608187 8.08106573 0.15433233 -0.29901636 0.24659629 Ti 10.07046031 10.07125898 8.07148307 -0.37386160 -0.21150573 0.13274160 Ti 10.11147780 8.08285017 10.06610431 -0.56217899 0.07204357 -0.45221622 Ti 8.06820793 10.13046371 10.12994495 0.11379151 -0.66548863 -0.56898415