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=75.76678022529123 stress="-0.0005041926755288644 -0.0001260418982310801 -0.00044621892900805453 -0.0001260418982310801 -0.0009306409363410556 -1.7777620420762446e-05 -0.00044621892900805453 -1.7777620420762446e-05 -0.0011021672568400525" free_energy=75.76678022529123 pbc="F F F" Ti 34.70458673 34.62568797 35.10766123 -0.37565245 -0.79150461 0.02223871 Ti 36.13160065 36.46531894 36.16769245 -3.94452112 7.01908352 -5.87861876 Ti 37.72009162 37.74321425 34.71177767 -4.61710713 -4.54822195 -9.83759015 Ti 38.67423776 38.59945861 36.06770602 0.31660343 6.04103177 9.62429124 Ti 37.11938827 35.25256714 37.14956136 7.00889302 -7.60658970 5.95973576 Ti 39.24685027 36.37455400 38.35017965 -10.65540948 -15.48228126 19.60296059 Ti 34.99303602 38.09073644 37.29222339 -5.61555924 0.71632623 -1.83987555 Ti 36.63123983 38.86670364 38.46214176 6.86633748 -0.99242918 -5.58778174 Ti 39.97761206 34.97814922 34.84187315 -2.57282882 -1.65137441 -1.81005863 Ti 40.87489633 36.47406698 36.23995997 6.83507864 -4.86219150 -6.38406234 Ti 42.69635499 37.28744560 35.35564770 -2.58012204 -4.55865917 -10.92235124 Ti 43.51883187 38.26530835 36.67032358 5.02844571 6.79722266 8.87184003 Ti 42.82475113 35.18511111 37.60309553 -18.82348449 -23.04474786 -15.01203427 Ti 43.59783946 36.17857288 38.26575049 18.70235696 18.19090243 12.26360970 Ti 39.85688597 37.32845499 37.34897734 -5.30485616 14.47175017 -11.98369516 Ti 40.84938986 38.39796191 38.40994348 5.55093544 8.85256375 6.91479144 Ti 35.06483579 39.50955860 34.55264358 0.98421667 -0.11819824 0.98686286 Ti 36.70683445 41.18224913 36.11761921 -3.20149099 -5.06177674 -10.04011178 Ti 37.41025204 42.20835245 34.65417992 4.15355382 3.62009842 -8.38892380 Ti 39.36827308 44.04655162 35.75153647 -0.70580563 0.00151261 -0.00381604 Ti 37.39377634 40.41177341 37.40019835 -8.19873775 -11.63222923 -7.88197663 Ti 38.33038615 40.99235299 38.41847990 18.26807427 9.16759697 18.97882098 Ti 35.49300379 42.55303207 36.62693969 -7.06952876 7.00105960 2.65002562 Ti 36.21135882 43.35296040 39.10239068 -21.23237673 11.55300165 -19.05492539 Ti 39.96359444 39.64977367 34.66326047 2.58229913 2.46049688 -2.90329629 Ti 41.52923994 40.79339417 36.47271639 -27.59499977 9.61302064 -44.24280174 Ti 42.00029116 42.77788763 34.68600580 -1.54108745 -0.45471096 -1.00319042 Ti 43.62502273 43.86420782 36.34786064 -0.67801710 -0.87490142 2.37607171 Ti 42.19067933 40.40822129 37.40028003 23.41600579 -15.71099764 40.53487427 Ti 43.86586036 40.99106006 38.42708314 6.16133376 0.86322845 3.18729483 Ti 40.40298426 42.39327316 37.41781941 -2.22075218 -7.57600106 -3.24985925 Ti 40.50978546 43.91230082 38.44129751 0.61591238 9.76731350 7.67905991 Ti 35.17096745 34.98828994 39.84433118 -0.17395406 -2.57536369 -5.31205145 Ti 35.76661553 36.27469746 41.43520417 5.77751497 -14.86843994 -8.62138645 Ti 36.89399570 37.91595197 40.00453629 3.17699592 -6.28024946 9.27076886 Ti 39.11552680 38.70333875 41.24232312 -14.61212090 13.92456891 -12.33562491 Ti 37.41279086 35.12882103 42.26489291 -0.06484064 -7.30817206 -3.63563336 Ti 38.70676721 36.30933057 43.26331553 1.78875589 -0.08013940 9.12572646 Ti 35.21092282 37.48918040 42.17717606 -11.97400723 19.09722189 5.86811996 Ti 36.14005423 38.14204689 43.83541067 4.59195337 0.55189037 6.74702552 Ti 40.06013070 34.70352564 39.98023129 -4.70125729 -7.47402784 -5.51701275 Ti 40.96380449 35.79167641 41.25012970 -0.96768188 15.89111511 -0.17093721 Ti 42.78170111 37.52594550 39.64846397 -1.80517263 4.18617877 4.60582307 Ti 42.92819179 39.07416640 41.72300258 1.40593276 -15.80461754 -13.58728232 Ti 41.99198543 34.56669546 42.16888433 5.91028185 -8.82390968 4.43664698 Ti 43.39486404 35.69042323 44.02471885 0.13426172 1.42461922 0.21719330 Ti 39.50194958 37.71715574 42.06790752 11.42630740 -22.21873474 18.64816067 Ti 41.82418957 38.40843676 43.74444143 -2.22361485 -1.84256840 2.79348965 Ti 34.90696702 39.98390672 39.20635217 -2.00440974 4.52451366 2.64887492 Ti 37.08085165 41.48202144 41.38761371 1.86135295 -1.12773209 -1.54435381 Ti 37.20538658 42.75744139 39.95091276 22.43468155 -6.05670346 12.80309866 Ti 39.47537791 43.62860439 41.42987776 -3.82853777 2.86373940 -4.29454644 Ti 37.23854032 40.18404261 42.77646511 -0.45749864 -6.64734909 6.41099655 Ti 39.40438605 41.14397924 43.94336299 -1.36944109 -4.18146785 1.20404565 Ti 35.20228217 42.98445499 42.69768116 -8.58971038 -3.57575877 -11.35504691 Ti 36.25384684 43.46313376 44.06233213 9.90654835 2.60900185 9.52663089 Ti 39.62703659 39.91368242 40.27808356 0.41718552 10.81158514 -10.30133476 Ti 40.97112254 41.50349068 40.50208777 -2.06802748 -0.38902127 -1.96958803 Ti 42.76424761 42.45743679 40.21307134 -8.90673517 -5.12651746 -5.59470490 Ti 44.05605714 43.43537890 40.77035043 12.32946896 8.44540614 5.93245570 Ti 42.77045831 40.45876915 42.56009551 -13.50216133 4.92026901 -9.29614935 Ti 43.42230160 41.27850834 43.67356196 9.55005811 14.25941859 18.55663113 Ti 40.57584747 42.66217196 42.92054841 3.37250350 -11.33211730 -15.14354072 Ti 40.87776143 43.58010818 44.23347639 3.60765904 11.03396761 16.25599693