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=62.90298780276509 stress="-0.0001709624869860238 1.8252216016099438e-05 2.4288843344947884e-05 1.8252216016099438e-05 -0.00017585696922095274 1.7274396818818498e-05 2.4288843344947884e-05 1.7274396818818498e-05 -0.00017477813232769356" free_energy=62.90298780276509 pbc="F F F" Ti 35.07089903 34.79503127 35.22083760 -0.04651228 -0.06266557 -0.19439193 Ti 36.41718586 36.34070966 36.00719783 -0.52337720 -0.76554815 -0.10835508 Ti 37.13352852 37.64626437 35.09652551 -0.60650045 0.07151124 -0.57310529 Ti 38.30645826 38.89169878 36.36005647 1.00712001 -0.14266494 -0.56460950 Ti 37.51155593 35.27502922 37.87633463 0.25366473 -0.25264825 -0.13907584 Ti 38.63110533 36.56471928 39.18445037 -0.63481310 -0.85543970 -0.44025069 Ti 35.07189943 37.41386972 37.93300590 -1.08797529 0.45819267 -0.19495666 Ti 36.19445404 39.57294180 38.55370577 -1.38668850 -0.43290252 -0.66794850 Ti 40.17231423 35.41265278 35.18363838 0.84661226 -0.49502564 -0.11088709 Ti 41.12530328 35.82772538 36.22837482 0.26907041 -0.23062411 -1.08085343 Ti 42.41429809 37.34983673 35.28435500 0.69639783 -0.89172449 -0.39068222 Ti 43.93830718 38.69771670 36.16051063 -0.03375283 -0.12622882 -0.56826828 Ti 42.56418477 35.24971651 37.07992312 0.20206993 -0.24578881 -0.07722618 Ti 43.46549094 35.89579749 38.57461244 0.29656435 -0.40077304 -0.31614855 Ti 40.03083069 37.96768595 37.20774313 0.00945722 0.18218877 0.03518435 Ti 42.14715010 38.54459957 38.45384109 0.10338926 -0.02772289 -0.04380753 Ti 35.47434521 39.23675440 34.61287416 -0.36834252 -0.05309175 -0.56803303 Ti 35.87859478 40.81691485 36.13664823 -0.03004201 0.57510694 0.13859296 Ti 37.50607203 42.15910470 34.51567701 0.26087079 1.01949955 -0.42511759 Ti 39.16848874 43.29928231 35.98142533 -0.05171098 0.46056209 -0.72470785 Ti 37.56544699 40.38350073 37.17669511 -1.40736467 -0.59022704 0.58100740 Ti 38.95881637 41.51593438 38.84197122 -0.00905255 0.07226808 0.42437823 Ti 35.35304818 42.15503041 37.05403308 -0.32010015 0.11540026 -0.19745310 Ti 36.37092295 43.76882052 38.77097969 -0.39797952 0.26429363 -0.27708921 Ti 40.28185564 39.67423500 35.20609579 0.12377886 -0.17363389 0.25014278 Ti 41.17647898 41.17162521 35.99469792 0.67557291 0.49625194 -0.71960526 Ti 42.28156831 42.57895218 35.05397972 0.41112337 0.07904146 -0.08240879 Ti 44.15674937 43.72550894 36.46562791 0.46066663 0.15241167 -0.49883693 Ti 42.09696809 40.15199409 37.16068129 -0.07580756 -0.19130427 -0.68082658 Ti 44.10760404 41.71522721 38.50439459 1.16478185 0.39722389 0.20280683 Ti 40.76955380 42.21963622 37.30539633 -0.34591945 0.66467214 -1.22951693 Ti 41.01932415 43.69151616 38.35433959 -0.08594707 0.78951926 -0.19925403 Ti 35.20438499 35.07550802 39.92010011 -0.23817637 -0.23622645 0.37596049 Ti 36.45988817 35.98334514 41.08168652 -0.29183587 -0.79241385 -0.00246896 Ti 37.36354409 37.00203356 40.38088902 0.75263647 -0.92933136 0.07348359 Ti 38.33824509 38.35112862 41.65160740 0.69121317 0.42830285 -0.26848124 Ti 37.81841281 34.94751650 42.42139371 -0.70919848 -0.36220799 1.21663132 Ti 38.13781246 35.75121598 43.77048984 0.32820485 -1.20632007 0.35508781 Ti 34.74380690 37.15102920 42.90565462 -0.56331566 0.57922655 1.17437957 Ti 35.76927222 38.61230136 44.00156541 -1.08825320 -0.68392844 0.43991379 Ti 40.24673192 34.60694090 40.24211558 0.34239492 -0.48031029 -0.01230155 Ti 41.31343399 36.37996245 41.69332522 0.39111773 -0.81210677 -0.27813010 Ti 42.79863537 37.56693625 40.26987678 0.66917861 -0.10080290 -0.58225195 Ti 43.74182058 38.41809125 41.56743001 0.66647088 -0.28238187 -0.69060438 Ti 42.84005216 34.87647937 42.02038785 0.03534806 0.05266862 1.10029378 Ti 44.03966064 36.09018430 43.67903594 0.35806089 -0.93131571 0.21131524 Ti 39.78753670 37.55534914 42.40095341 0.72545467 0.13663026 0.99504271 Ti 41.58401109 38.84411349 43.80836878 -0.67317911 -0.36601506 1.09854265 Ti 35.28301330 39.50620924 40.06339206 -0.51707510 0.68815799 -0.95683047 Ti 36.50032572 41.47251000 41.49364830 -0.76275855 -0.01952299 0.74974909 Ti 37.89090109 42.55800575 39.73470528 -0.46889530 1.30791324 0.69697575 Ti 38.50160319 43.49120044 41.18450067 -0.19624647 0.53446296 -0.55104705 Ti 37.49880483 39.95586363 42.04262288 0.19616652 0.15589718 0.85866646 Ti 38.59963249 41.49014761 43.70895876 0.40463280 -0.34229462 0.61859207 Ti 34.87583488 42.15983348 42.77109014 0.29715158 0.99055813 -0.05448688 Ti 36.18124647 43.94243233 43.30695144 -1.04602177 0.06342972 0.24822566 Ti 39.90284988 40.30281345 40.45464151 0.38624120 0.21207418 -0.27405818 Ti 41.70225920 41.17293429 40.78900512 -0.33578400 0.49931884 1.54671931 Ti 42.69919299 42.44635628 40.22405928 1.04189755 -0.42142706 0.87858040 Ti 43.86196296 43.65208399 41.62458466 0.66938017 0.68862348 -0.56885443 Ti 42.30941719 40.95473735 41.72874165 -0.66078334 1.06410051 -0.86420765 Ti 44.21914856 41.33683335 43.69774168 0.65167173 0.19587843 0.68615143 Ti 40.56463788 42.51227964 42.50842636 -0.19527726 0.30626259 0.77762426 Ti 40.80991366 43.72300197 43.52906887 -0.22967559 0.20297022 0.44309094