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=2.450379118437701 stress="-0.0007401628531862053 -8.727614548908997e-05 -0.0005639071590622605 -8.727614548908997e-05 -0.0008739631120642867 9.760099420002805e-05 -0.0005639071590622605 9.760099420002805e-05 -0.0010801972163114427" free_energy=2.450379118437701 pbc="F F F" Ti 35.40380606 34.69793209 34.97676767 0.67821247 0.74740664 0.13013690 Fe 36.13978202 36.02505157 36.97404410 1.79492876 -3.15229132 -3.21922027 Ti 37.96244998 37.48440772 35.24750384 -36.08686658 -38.43431408 -20.34753645 Fe 38.91085912 38.49491476 35.80127415 34.29692639 38.36593276 17.79406230 Fe 37.55206054 34.80620869 37.76655011 0.88059469 -2.33877017 1.14178980 Ti 39.04131364 36.25301548 38.64940100 2.90143379 0.19808567 1.69333756 Fe 35.04531022 37.42393102 37.56247464 -3.05592932 6.26353196 2.46312936 Ti 37.10204623 39.65808662 38.47663850 -21.43135607 -3.50741883 41.83657083 Fe 40.38416047 35.49985301 35.36199607 -80.88613400 -157.38688779 -121.81802972 C 40.76777967 36.26293816 35.94789754 81.08449034 159.40990010 122.89589226 C 42.65602850 37.66912999 35.03087230 0.63089881 0.99650103 1.31600955 Ti 43.16618722 39.19691844 36.84081062 57.51895088 -60.94212790 19.16047225 Ti 42.72313314 35.05286471 37.96638046 -6.15684019 -4.47719963 -2.01259155 Ti 44.03443912 36.46557728 38.57759058 4.52250507 4.69315691 0.78912422 Fe 40.23893474 38.04656592 37.26581898 -2.17709060 -3.90771060 -2.67583549 Fe 41.58097000 38.38905729 38.58156353 -48.27294832 56.50149581 -78.12232607 C 34.86085719 39.64315586 35.56482425 2.94280226 1.22375441 1.44633759 Fe 36.33564505 40.64649853 36.26917851 -16.16809620 3.33913213 -6.34336379 Fe 37.29502913 41.96097040 35.22952790 2.02585522 3.86394246 -1.57086459 Fe 39.26065283 43.14529339 36.66086367 -17.71771109 64.21144763 -88.04221020 Ti 37.62372769 39.83643335 37.35987820 22.76406553 -2.20778153 -37.21117263 Ti 39.22090237 40.59705376 38.21068817 5.72371637 1.67544759 1.96551773 C 35.22191627 42.54875402 36.91573961 1.98384718 -1.85384330 -1.13130292 Ti 35.62190843 43.13849756 38.79067355 -16.46271975 -2.69295869 -4.70879366 C 40.47989586 40.75990681 35.22434734 -3.04171737 -2.96226263 -3.95221076 Ti 41.49993492 41.55253397 36.47641054 -19.60171874 -2.91388536 19.30400313 Ti 42.35577884 42.26626635 35.47681427 13.34870260 8.66656957 -20.69122707 Fe 43.07666519 43.78036654 36.64368785 2.07998730 3.55053506 3.74802370 Ti 42.50681998 39.89224969 36.59273536 -53.86893080 50.38012724 -19.98689974 Fe 43.02930089 41.35896096 38.39304012 1.60584931 -5.07639842 -10.14005774 C 39.45283835 42.44333028 37.59162419 19.12582170 -63.03469770 88.19575048 C 40.68887318 43.58039255 39.14457004 -0.68462810 -0.49763374 0.14658120 C 34.67377828 34.70456488 40.00237108 1.80035576 1.36248352 -0.25437259 C 36.81753496 36.01545078 40.37073886 0.70238151 -2.05333119 -0.57199431 Ti 37.40902057 37.76573145 39.56745571 -4.62315414 -0.31277076 0.98878506 Ti 39.28304031 38.53777371 40.95389095 2.42470420 0.96518258 -6.39443532 C 37.25172464 35.84212370 42.18209258 -0.77447668 0.86284501 0.81062425 C 38.19618337 36.68632609 43.81087093 -0.25321433 -0.44502369 -1.59117193 Fe 34.80535404 37.21755954 42.91288135 1.94463684 1.13490922 0.19850029 C 36.52279785 38.86447493 44.04148051 -0.05771470 -0.08314146 -1.99820770 C 40.31893598 34.81492916 39.06585718 1.37004507 1.01280358 -0.33644312 C 41.49211994 36.97269712 40.73456663 -4.30487188 -2.13495267 3.98576029 Ti 42.17039267 37.77208742 39.55181210 54.35204148 -48.94345084 81.46781842 C 43.72715912 39.58878101 40.87216045 -2.83208099 0.40011282 1.07198383 C 41.98734385 35.02214359 42.68070401 2.53851746 1.28655839 1.21055347 Ti 43.81003975 35.79187987 43.58055331 -3.37952361 0.20898457 -1.56997852 C 39.33727963 37.65670030 42.17390121 0.48983557 -3.60993227 8.28510607 C 41.85080411 38.14192538 43.41817868 1.23873348 -0.00549582 -0.71590490 Fe 34.72478013 40.15381876 39.79185825 1.05648589 0.10712360 0.04372533 Fe 36.23835830 41.62644603 41.19143141 -1.45689873 1.34302839 -1.99949723 Ti 37.19159475 43.18867351 39.29920116 18.39987771 -0.53008368 5.72548980 C 38.65809969 43.60971785 40.72399628 -0.32083640 -0.33066924 -1.22556566 Ti 37.31590642 39.90530398 42.24415389 -13.45306100 -6.25600604 -8.58684725 Fe 38.77914998 40.35381138 43.23302606 13.92901363 4.88265178 7.64702827 Ti 34.82529729 43.09614227 42.53114183 -7.83847340 -1.60700812 -5.07065737 Fe 36.43888803 43.45228502 43.54997735 7.81636599 1.62573717 5.00247855 Fe 39.80924267 40.79731613 40.40631214 -15.57035654 0.19762632 -2.51679354 Ti 41.49504270 40.91528746 41.06420054 15.08152988 3.00395210 3.60376548 C 43.05653551 42.20600619 39.68177853 -1.28873267 6.14852806 11.88503405 C 44.03184846 43.71660879 41.74167518 -0.99081232 -1.52384348 0.67521692 Fe 43.02910790 40.28907047 42.48042189 -1.92031428 -9.46982523 -5.02542344 Fe 43.75876635 41.40027964 43.64651967 4.10191226 7.61026278 5.68003541 C 39.76754892 41.75953920 42.55932228 1.40115159 -1.26188770 -1.48387618 Fe 41.24380208 43.62403100 43.47722667 0.12003184 -2.28615295 -0.99383261