864 Lattice="39.7262182126623 0.0 0.0 0.0 39.7262182126623 0.0 0.0 0.0 39.7262182126623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1063.974031567233 stress="-2.9208960042090997 0.4650335493748301 -0.11908596765670154 0.4650335493748301 -3.313338387133058 -0.27490007566325403 -0.11908596765670154 -0.27490007566325403 -3.3844242701105784" pbc="F F F" Ba 0.00632589 0.02437572 -0.01448713 -0.10809928 -0.10981594 -0.11235105 Ba 3.30589381 3.34452248 -0.03592466 0.14360707 0.08908158 -0.24724822 Ba 3.30824173 -0.01771276 3.29814924 0.11917134 -0.22285487 0.16466072 Ba 0.03382171 3.33183866 3.28505793 -0.25157335 0.09886852 0.14809454 Ba 6.59465336 -0.00104349 0.01339194 0.03352035 -0.17645980 -0.18748280 Ba 9.92680764 3.33702795 0.03845876 0.07036153 0.15350922 -0.23071171 Ba 9.98590345 0.01170623 3.28013686 -0.01544972 -0.20517828 0.16473590 Ba 6.66117982 3.26766555 3.24895083 -0.04747269 0.22987577 0.26183432 Ba 13.23538458 0.01697059 0.04934172 0.02155491 -0.13542856 -0.19277511 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26.45728585 36.39683624 0.22023010 0.01986092 0.24779040 Ba -0.04440326 29.78313441 36.35079149 -0.15753384 -0.01094149 0.22224687 Ba 6.63261808 26.53958514 33.06639794 -0.00779209 -0.09707188 -0.17198114 Ba 9.91986886 29.81810809 33.10289221 0.04705385 -0.06275562 -0.14212760 Ba 9.90298941 26.39804127 36.39990485 0.01486027 0.08865100 0.15475830 Ba 6.56856803 29.70193663 36.42534260 0.05333053 0.02009342 0.17204716 Ba 13.25722007 26.48713119 33.07336221 -0.04797333 -0.02124377 -0.15317129 Ba 16.50305104 29.85935730 33.08064346 0.11561599 -0.11556732 -0.15070766 Ba 16.53065364 26.50791114 36.38564975 0.01410842 0.00344007 0.14343303 Ba 13.19511104 29.81912124 36.46929018 0.00972886 -0.02846343 0.12662052 Ba 19.90455653 26.41919018 33.15633110 -0.07371521 0.10836396 -0.27100015 Ba 23.23461691 29.75389166 33.08347835 -0.05689865 0.01459463 -0.15971167 Ba 23.16493058 26.51134280 36.46509214 0.03871039 -0.02987685 0.13010892 Ba 19.91556980 29.85686626 36.44643816 -0.04896946 -0.07365210 0.11226164 Ba 26.54883714 26.50569570 33.04207259 -0.06869499 -0.09397037 -0.10183121 Ba 29.79743781 29.73023592 33.16329771 -0.02922539 0.02577388 -0.27956791 Ba 29.84019771 26.40503266 36.47154623 -0.04401063 -0.00506150 0.14380099 Ba 26.49842170 29.70848640 36.43567998 -0.02212693 0.01466111 0.17534876 Ba 33.13197737 26.47033016 33.11872666 -0.23514668 -0.04718611 -0.22974133 Ba 36.42036010 29.70837066 33.06846816 0.20512971 0.08117173 -0.11818512 Ba 36.41466215 26.52778476 36.42513705 0.16043904 -0.06091932 0.18079642 Ba 33.10824390 29.74503453 36.39881000 -0.15063222 0.01184598 0.23947357 Ba 0.00593526 33.04154610 33.13769554 -0.25049904 -0.06635827 -0.16718196 Ba 3.36036130 36.46532451 33.16336848 0.10824665 0.22869999 -0.16594372 Ba 3.32568636 33.08589812 36.34954891 0.14963068 -0.14538914 0.25612187 Ba -0.03987559 36.36194276 36.44389020 -0.09688171 0.09873713 0.09452473 Ba 6.65366091 33.07724411 33.16088775 -0.07827486 -0.19142099 -0.24107517 Ba 9.87968310 36.37237028 33.05417083 0.05519356 0.24506188 -0.13277155 Ba 9.89920914 33.12305265 36.37927141 0.03248345 -0.18557108 0.22952663 Ba 6.69734622 36.46586432 36.38346308 -0.02183678 0.16676455 0.20125275 Ba 13.28958464 33.10593168 33.04692961 -0.06866828 -0.19799320 -0.08236576 Ba 16.50197430 36.47628496 33.09817377 0.10609875 0.18074798 -0.14533221 Ba 16.60119305 33.15487934 36.43091768 -0.03946290 -0.17064351 0.17450531 Ba 13.21254359 36.41058537 36.39213292 -0.01613933 0.14716917 0.15111782 Ba 19.92247897 33.09578603 33.07701851 -0.07353672 -0.21410004 -0.22783555 Ba 23.17829492 36.37639386 33.12773381 -0.00280208 0.27656510 -0.15783325 Ba 23.15410283 33.15858037 36.40571453 0.07603430 -0.21132136 0.24108086 Ba 19.89418637 36.41051509 36.39528360 -0.03451411 0.19545920 0.15486153 Ba 26.45194741 33.07537125 33.14504419 0.06945957 -0.23345486 -0.21162739 Ba 29.77546880 36.41706592 33.16125465 0.00131983 0.18770206 -0.18155471 Ba 29.75718316 33.05636189 36.46120921 0.00129809 -0.14213384 0.19140694 Ba 26.53776220 36.43883708 36.37933458 -0.03773569 0.16521551 0.19490584 Ba 33.12593687 33.04687325 33.14503391 -0.20946718 -0.16975228 -0.18527599 Ba 36.37448256 36.40709228 33.07188719 0.17449566 0.20814058 -0.04761115 Ba 36.38490195 33.11057504 36.43762743 0.19014041 -0.11769486 0.16578802 Ba 33.04881029 36.42110809 36.47107043 -0.08196520 0.16317912 0.16124884