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=-149.790429354 stress="-0.14125188417533238 -0.11552073794779809 -0.04751013756102164 -0.11552073794779809 -0.10480067469597654 -0.0836817220970621 -0.04751013756102164 -0.0836817220970621 -0.1179615321109439" pbc="F F F" Fe 0.01169617 0.50339959 -0.14320527 -0.34111534 -0.06932309 -0.35078328 Fe 1.70087419 1.53253207 0.79850622 -1.63851839 -2.71521520 5.73139468 Fe 2.88505101 2.55680444 -0.40668153 2.55956482 1.74608617 -3.19736575 Fe 3.40334096 3.25406215 1.63970656 2.24952465 -1.12267172 3.61368617 C 2.45704452 -0.15079753 2.31921962 0.32273813 2.27021085 -0.12861592 Ti 3.97479593 0.37927759 4.24609967 -26.23332830 1.40604899 -30.20795137 C 0.20741078 2.24154881 2.99723014 0.79319940 -0.73584416 0.35442383 C 1.44504967 4.10092260 3.87208356 -23.12071179 -23.99483907 29.91481476 C 5.49288076 -0.19926283 -0.17824852 0.72911986 1.09803120 0.87709004 Ti 6.21642670 1.30056352 0.96225880 -5.88436015 -2.95140904 2.90835535 Ti 7.57655013 2.45174037 -0.09313925 2.45849508 2.66160939 -3.56146095 Ti 8.92885532 3.30305140 1.72636514 1.01129588 -1.10323044 1.31807468 Ti 7.07263406 0.01171967 2.98582018 -2.68277832 -2.34044801 -1.73318534 C 8.36870621 0.79499823 3.78315187 2.33559615 4.49986181 2.91130135 C 4.45025953 2.65584146 3.19456940 -2.49950039 -0.45360315 -2.54908900 Fe 7.18049666 3.98538916 4.27082984 -0.63061334 5.78039615 -2.20994505 Fe 0.29299510 4.85983225 0.43295825 -6.55281074 -13.50931169 -9.77140976 C 0.87595539 5.95906501 1.25561772 7.41888704 11.34360388 11.26986209 C 2.26317894 7.86621247 0.20939136 -0.03973293 1.27083557 1.90523644 Ti 3.91565729 8.93577212 0.88105740 0.60102086 -1.43502560 -0.78466473 Fe 2.15641296 4.78774057 2.95008305 23.28069728 23.47471931 -30.98605978 C 3.25041265 6.56338484 4.34155179 33.51523584 -24.20159913 -22.76553086 Ti 0.12341832 7.62666559 2.19390185 1.44285422 0.43625795 -0.60144593 C 1.18235158 8.15413205 3.89163713 -1.16020778 -0.42021101 -0.09491310 Fe 4.67164610 5.47649026 0.04470618 -3.12605997 -1.09511314 -1.22841547 Ti 6.57745312 5.96631850 0.89666251 3.65372798 -1.20708257 3.66102369 Ti 7.24817989 8.19214930 0.31136907 -7.24594411 3.27619993 -9.29492214 Ti 8.36295732 8.02189083 1.73913490 5.89727300 -2.94336709 10.05393750 C 7.96860880 4.80716834 2.53192152 -3.00488710 -0.43567070 0.64225209 C 8.20667828 6.25918987 3.81962501 0.56989306 0.67778635 -0.53827843 Fe 5.18257074 7.60126187 2.88645562 -2.45482265 -5.26800995 -4.78564649 Fe 5.69072922 8.81851925 4.19110064 2.91803719 3.95743782 5.84284950 Ti 0.02334659 0.12714488 5.22051569 -1.85249972 -2.46305915 -4.65442046 Ti 0.97666350 1.37919576 6.56725880 3.09767570 0.17211685 2.25042014 Fe 2.77672081 2.14379639 5.30976231 1.58862203 2.69363470 0.63434364 C 3.54786485 4.13440372 6.64207830 4.32637986 -2.80550228 -0.22839038 Ti 3.38907056 -0.33721526 6.78679123 -1.62474523 1.15007954 0.66267336 Fe 3.67127710 1.69349074 8.98606064 -1.43084728 -0.32413444 -0.12030051 Ti 0.15325303 3.02219180 7.82210365 -12.37661085 -3.89295390 -8.78777014 Ti 1.22506806 3.60813044 9.04802678 5.89247737 1.80057650 17.26153036 Fe 5.12077654 0.38408640 5.38372951 2.53613967 -18.18898964 14.68565845 C 6.21557392 1.09442878 5.87864027 26.80671741 18.62565485 12.28332171 Fe 8.06764756 2.31536861 5.01393049 0.76728101 -4.13415833 0.62047802 C 9.03139358 4.30739048 6.14329522 -2.58014383 -1.11775631 -0.56281090 Fe 7.70542328 -0.24968022 7.89550824 0.12123814 0.68061949 -0.08916286 Ti 9.06362109 1.51519731 8.89547042 -2.26221027 0.58473414 -0.48702109 Fe 4.74087712 2.85119258 7.46967747 0.89013746 2.02853062 -1.33539166 C 6.84544709 3.06678350 8.77645829 0.04860196 2.12831163 -3.07157346 C 0.11234078 4.54284897 5.68585468 1.00554784 0.90772195 1.70332349 Fe 0.69409307 6.28518758 5.62650283 1.43199266 -0.16436789 0.22047393 C 2.49610961 7.00528697 4.72816217 -34.98224433 22.97120851 21.92092761 Fe 4.21874618 8.85441633 6.26998687 1.58075498 -1.26014942 1.52338226 Ti 1.95145894 4.25203863 7.39318800 2.29218415 6.33851398 -7.93170302 Ti 4.20708518 6.78155154 8.67654017 -2.80510399 -2.53728224 0.93660120 Ti 0.13472278 7.38834443 8.17371407 -5.40155406 -18.28900578 -10.28245896 C 0.56305498 8.41314367 8.74776617 6.61841315 17.23833813 9.75302841 C 5.14898729 5.32480896 4.49127105 3.01183188 1.79272008 2.57403909 Fe 6.23546090 6.37827990 5.99558032 -0.79551913 1.88433888 -1.54565733 C 7.77111783 7.89584739 5.23376922 -34.83310418 -43.53457307 -25.72557109 Fe 8.46987830 8.83782439 5.78216122 32.58241390 42.20622667 26.50202502 Fe 6.76293041 4.75447954 7.54823533 1.27801286 -3.49607004 1.67225936 Ti 8.55253403 6.78685503 8.33101368 -1.55750307 0.06793946 -1.82020809 C 5.38474677 7.66530352 7.63214949 -0.79254566 -5.03054969 -9.65035525 Ti 5.80956856 8.91579404 8.72186714 2.27644045 6.07017557 4.87369032