64 Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-121.085782924 stress="-0.11700905328966514 0.001984320270959721 0.018013158830451837 0.001984320270959721 -0.10574290463056937 -0.0047022839319703965 0.018013158830451837 -0.0047022839319703965 -0.04543471348390379" pbc="F F F" Ti -0.02521829 0.90119006 -0.16191654 0.91614211 -0.52148691 0.65637388 Ti 1.35430064 1.12786469 1.28616845 -2.26281768 1.55903930 0.83287287 Ti 2.43493346 3.01284102 -0.02770864 0.22467111 0.88037859 0.19502414 Ti 3.28802942 3.53026084 1.38806222 -0.36485066 2.27161549 -1.28920905 Ti 2.72509139 0.60454376 2.18840313 -1.80546964 -0.54996998 0.52342790 O 3.98125055 0.99167486 3.35444589 -2.85887958 -5.98677830 4.87145167 Ti 0.23079097 2.15168386 2.35648382 0.87589484 -0.63615028 -0.90372974 Ti 1.13682775 2.89130338 3.34982971 0.04075685 -0.10634719 -0.54583828 O 4.68864531 0.76244334 0.04200627 -1.85569803 -2.19154849 -0.31003581 Ti 6.76250834 1.31199305 0.92604203 -0.53411260 -2.75776314 5.08729058 O 7.08882807 1.75326955 -0.28760614 2.68586240 5.75639848 -2.24187021 Ti 9.10060545 3.82801401 1.34956112 -1.01776606 -1.29201765 -0.80876799 Ti 7.11316486 -0.23073944 2.88487069 1.18996829 -0.82071113 -1.10254269 O 8.96478911 1.64823742 3.19732492 0.33875409 -0.64366361 0.71023952 O 4.89863438 2.36659227 2.41351463 4.64433737 5.75343730 -4.88741547 O 6.01740935 3.37428404 3.95936573 0.84132465 1.96958099 1.47311260 O -0.34619735 4.56799019 -0.39123960 -0.31395905 1.21515376 -0.11121031 O 1.59095819 6.10311580 1.48555113 12.43412189 -7.50512355 -8.30997986 O 2.61710779 7.34378702 -0.14433498 -2.44419522 0.62903186 -3.40036142 O 3.82969111 8.33357312 1.26654600 2.52256417 1.92549506 2.86311011 Ti 2.91236326 5.09880100 2.21361660 0.98328460 -1.02395577 -1.27492664 O 4.50166958 6.32693920 4.19691135 -0.78415365 0.55038601 1.24196399 O 0.36047368 6.75013015 2.54386214 -13.98401826 5.24462883 9.98810556 O 1.37003138 8.93688393 3.24841194 0.74928206 0.23248092 -0.62484947 Ti 5.05063212 5.10710483 -0.28353405 1.39905279 -1.90780659 0.30597844 Ti 6.76380609 6.61227854 1.19883672 -1.90233056 -2.64817293 -1.07369196 O 7.45158509 7.23076475 -0.22810078 0.51813293 0.52454858 -1.12733612 Ti 8.77869753 9.09127850 1.60559696 0.32588550 1.46218120 -0.46192536 Ti 7.12588930 5.13252471 2.82885052 0.38295010 -0.25357398 -0.53830776 O 9.19890157 6.22321861 3.43254066 0.48583779 -0.45613107 2.29882612 Ti 4.63999114 6.74425586 1.70371477 2.00180618 -1.72317292 -0.02432198 O 5.98203926 8.90131030 4.17903887 -13.18906318 13.10812468 -4.38929961 Ti -0.12409316 0.21029625 5.27735752 -0.05154495 -0.88097243 0.09799918 O 0.95272738 1.19838908 6.32359302 -0.20615347 -0.85010580 -1.83470798 Ti 2.37688542 2.35135932 4.84399794 -0.40537993 2.25864369 0.76250133 Ti 3.03006336 3.84093937 6.11746286 1.58832305 -0.43948693 -0.10687900 O 2.26266270 -0.15105416 7.81577595 -12.89466940 -9.55998103 -4.76416614 O 3.67877865 0.71032747 8.42191986 12.53180757 7.04694948 6.56311900 Ti -0.32893289 2.97383298 7.70290220 0.16645553 -0.35144736 1.71624584 Ti 1.71543266 3.52391891 8.58572344 -1.11592771 1.87647687 0.55594515 Ti 4.93171700 -0.25048778 4.92291825 1.86683414 -0.99897033 0.71048377 Ti 6.36138709 0.70915741 6.53489687 -3.84162340 0.21499050 -4.13137097 O 7.44629530 2.20633937 5.39534354 -2.48819768 0.80346996 -1.48047791 O 8.82023254 3.50522559 6.65429937 12.57922735 -12.61187939 -7.98016876 O 7.47975650 0.10299683 7.60707249 2.46566143 -1.48449646 2.01065194 O 9.11999074 1.64653382 8.85615309 -0.75167677 0.93054457 -0.42282514 O 4.86531311 2.91992291 7.78876690 1.59986574 1.00479334 -0.73423181 Ti 6.16921194 3.75059444 8.92901759 -0.33977442 0.06728793 0.41539478 O 0.16808145 4.63121678 4.44588127 -0.82151774 -0.78698602 -0.92802503 Ti 0.90309958 6.70540826 6.27007844 -1.04655113 1.55974034 -0.97688840 Ti 2.23221573 7.58197048 4.81645338 0.43629488 -0.43564963 3.27346903 O 3.92974863 9.10603343 6.50949199 0.65651052 2.26305726 -0.94794205 O 2.29273725 5.13185840 8.33025280 -0.02691775 -1.19726285 0.25976138 Ti 3.70376150 6.49361425 8.69203514 -3.25215193 -4.32149115 3.22374232 Ti 0.40033581 7.05132839 7.90944301 -0.33365140 0.59628494 -1.99861068 O 2.18459232 8.59739486 8.63350250 -0.52056476 1.21959282 1.37367706 Ti 5.37224352 5.89452526 4.30980159 -0.63305384 -1.56779117 1.19554416 Ti 5.71898212 6.75991218 6.01195214 1.07656942 -2.69308096 -4.57420996 O 7.24070894 7.78486626 4.70946531 9.97424523 -10.86733289 5.21611313 O 8.76177122 8.19677164 5.98898319 2.70411712 0.40377110 -0.32519507 O 7.96435681 4.50374871 7.10761187 -12.62436089 14.43866474 6.25006376 Ti 8.68004213 6.72089657 8.47198860 -0.45877064 0.21171559 0.78695363 O 4.79445260 7.29814022 8.22927482 -0.21694180 -0.68390590 -2.64655544 Ti 6.81382010 8.50474212 8.77552295 4.14020213 2.77674961 1.81843124