1372 Lattice="45.79930032461834 0.0 0.0 0.0 45.79930032461834 0.0 0.0 0.0 45.79930032461834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1865.3603746162046 stress="-7.402501860224074 0.06389219761024378 -1.1755594086044638 0.06389219761024378 -7.107327340898678 -0.8278775913096297 -1.1755594086044638 -0.8278775913096297 -7.091730175803512" pbc="F F F" Ba -0.00971180 0.01698264 -0.05668474 -0.14642664 -0.13123608 -0.12627699 Ba 3.22961110 3.25324785 0.05866527 0.22019258 0.14985482 -0.34758021 Ba 3.21420137 -0.05369641 3.26408556 0.18982409 -0.26342354 0.19102591 Ba 0.04308913 3.29079389 3.26782275 -0.34969546 0.03956920 0.18201337 Ba 6.52210571 -0.03384473 0.05004953 -0.00096583 -0.21640583 -0.21436427 Ba 9.73214883 3.25771678 0.02155139 0.09763329 0.18437552 -0.29388151 Ba 9.86861556 0.00323530 3.21466179 -0.05954846 -0.26920686 0.26911461 Ba 6.55359932 3.25524231 3.24170013 -0.07052953 0.14963822 0.33220833 Ba 13.02856340 0.00783426 0.00761102 0.03140006 -0.19784599 -0.25379911 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Ba 29.48378890 32.63566135 29.40029886 -0.05752224 0.07512421 0.04254335 Ba 26.26313420 36.00828258 29.38521291 -0.03231564 -0.10608374 0.08478103 Ba 32.76088614 32.66387000 26.21625370 -0.02162803 0.06246298 -0.09501246 Ba 35.96782366 36.00405096 26.12476085 -0.03482332 -0.05556409 0.06441193 Ba 36.00072753 32.69285378 29.45656266 -0.09282199 0.11226946 0.02002227 Ba 32.69834974 36.04128774 29.48544964 0.05789128 -0.11801594 0.01041002 Ba 39.31262612 32.75242305 26.21618592 -0.28634716 -0.01267546 -0.07171086 Ba 42.54789332 36.05043868 26.13275811 0.24274426 -0.09878122 0.05081366 Ba 42.56383907 32.77654632 29.39737539 0.22483458 -0.07150042 0.05120717 Ba 39.31112847 35.99887756 29.45001283 -0.29580459 -0.08229458 -0.03900962 Ba 0.06309978 39.23181219 26.17949629 -0.31518780 -0.08644985 0.06369606 Ba 3.26421793 42.51653250 26.13029406 0.21126822 0.22098273 0.08487241 Ba 3.21209834 39.25975941 29.48828111 0.31425153 -0.15942926 -0.04487083 Ba -0.06328649 42.58556036 29.51868381 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42.48895417 26.22067942 -0.03787202 0.23257885 -0.09147909 Ba 29.39562619 39.26524322 29.38319171 0.04040723 -0.27704200 0.13655976 Ba 26.23608455 42.53962489 29.51754546 -0.10516853 0.22638174 -0.03433198 Ba 32.66124466 39.27457735 26.21524028 0.08206060 -0.25903045 -0.08989270 Ba 35.91514411 42.48586280 26.12254134 0.01064445 0.21225913 0.08862165 Ba 36.02698217 39.26268184 29.46883120 -0.11835651 -0.23784273 -0.08717946 Ba 32.71800714 42.53521442 29.45788913 0.04207166 0.19773608 0.00769796 Ba 39.25147903 39.20242451 26.15160808 -0.27072359 -0.13948582 0.07272923 Ba 42.50294675 42.53620286 26.18383278 0.18250737 0.18557276 0.01221818 Ba 42.49784351 39.28708645 29.50626878 0.27699402 -0.15255786 -0.09715167 Ba 39.25266584 42.53811142 29.48491402 -0.15751008 0.25802467 -0.10368680 Ba 0.00486957 0.04452608 32.69189761 -0.20467517 -0.20093695 -0.00682483 Ba 3.24662644 3.32020881 32.74815736 0.25890578 0.11743027 -0.10329459 Ba 3.27832018 0.01986320 35.93841203 0.21236271 -0.28620453 0.02910724 Ba 0.06188159 3.23014257 36.04356754 -0.32665024 0.15215512 -0.03252002 Ba 6.54435685 -0.00541965 32.65163359 -0.02601602 -0.25007352 0.02481286 Ba 9.78113392 3.25112509 32.75573735 0.11593792 0.27515700 -0.08510920 Ba 9.74751691 -0.03463303 35.95292497 0.09855015 -0.22574884 0.01039620 Ba 6.60694305 3.24254298 35.89842866 -0.08979264 0.27463208 0.08527246 Ba 13.04250831 -0.04794061 32.78235915 0.11033409 -0.11541654 -0.03883798 Ba 16.40136358 3.32455830 32.71030243 -0.07724804 0.12369689 -0.05017527 Ba 16.38884722 0.00281721 36.04357355 0.00318896 -0.19702352 -0.10194802 Ba 13.12878915 3.32943134 36.00885109 -0.09800479 0.14883515 -0.11084990 Ba 19.66765236 -0.04578720 32.76551525 -0.09030258 -0.15323821 -0.04520758 Ba 22.88830281 3.30862707 32.66117380 0.03299126 0.20944609 0.17073036 Ba 22.90631434 -0.04811257 35.88025476 0.04598082 -0.14520437 0.06545743 Ba 19.62725781 3.31163504 36.03592830 0.05132702 0.11873569 -0.06489405 Ba 26.20887616 0.04312044 32.62565568 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39.19643170 -0.05203172 -0.20846952 -0.08621979 Ba 36.02718365 42.51848640 39.21897122 -0.05526941 0.23882296 -0.07743475 Ba 35.92313001 39.31527074 42.50884141 -0.00228659 -0.17896221 0.25196525 Ba 32.58967205 42.55834705 42.58038989 0.07067684 0.18817904 0.13483329 Ba 39.28772635 39.19118936 39.23099003 -0.25706000 -0.13412935 -0.12184701 Ba 42.50380985 42.56632277 39.20997536 0.22938645 0.23892766 -0.09967748 Ba 42.57040682 39.30112050 42.50444962 0.20085926 -0.14669502 0.21671914 Ba 39.31227760 42.53723949 42.49759360 -0.15133773 0.20284733 0.21852143