108 Lattice="20.381714293577865 0.0 0.0 0.0 20.381714293577865 0.0 0.0 0.0 20.381714293577865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-103.90467351290947 stress="-0.00023039261475810884 -8.952414095269762e-06 1.757687721712617e-05 -8.952414095269762e-06 -0.00021679285381328865 1.891319982073206e-05 1.757687721712617e-05 1.891319982073206e-05 -0.0002455360191620973" free_energy=-103.90467351290947 pbc="F F F" Ba 0.00929978 0.00273783 0.00620684 -0.05901353 -0.07284475 -0.04992880 Ba 3.37572303 3.34679462 0.00888374 0.11670049 0.16061574 -0.18393492 Ba 3.43670825 0.04071748 3.41654632 0.08669136 -0.18704776 0.11288903 Ba 0.03672585 3.37322584 3.39212650 -0.17579208 0.14794072 0.10384869 Ba 6.77257650 0.00004451 0.03710873 0.01484997 -0.12247921 -0.13089525 Ba 10.13501150 3.39696842 0.01262413 0.05348384 0.11879772 -0.11955313 Ba 10.12909557 0.05958901 3.39695103 0.05307219 -0.13609519 0.13820210 Ba 6.75700426 3.35557937 3.34456831 0.06216579 0.24675493 0.26343362 Ba 13.64826433 0.00891732 0.02872494 -0.15473983 -0.10168740 -0.11122591 Ba 16.96763721 3.40638062 0.04600318 0.13338143 0.08594751 -0.13154118 Ba 16.91998297 0.03768688 3.44336164 0.17895236 -0.14495616 0.07820297 Ba 13.61769979 3.35976392 3.45216972 -0.22635114 0.20419151 0.09998963 Ba 0.00139164 6.81705683 0.06170722 -0.08882061 -0.01175827 -0.10406330 Ba 3.46212711 10.12519880 0.02120030 0.10743901 0.02808185 -0.13236999 Ba 3.43048948 6.74068935 3.37807058 0.15953267 0.08471008 0.22083479 Ba 0.05379813 10.22676119 3.33380505 -0.11935934 -0.07426378 0.19523439 Ba 6.78478988 6.74791486 0.04117132 0.05381556 0.05255674 -0.08982428 Ba 10.22124758 10.21853147 0.05949305 -0.06281600 -0.06438564 -0.11642298 Ba 10.24139446 6.75953978 3.38844665 -0.08044262 0.05131386 0.20039354 Ba 6.79356017 10.25549752 3.35689393 0.03758822 -0.11709329 0.25115655 Ba 13.60463544 6.76192555 0.02454003 -0.15940952 0.01096241 -0.12211660 Ba 16.93643515 10.20701162 0.04118869 0.10317564 -0.02743707 -0.11861924 Ba 16.98833513 6.74123841 3.39132119 0.11741901 0.07529708 0.14691452 Ba 13.61071119 10.18059037 3.36523535 -0.18801335 -0.01263425 0.26710099 Ba 0.01183999 13.58244795 0.03947992 -0.08977936 -0.08423780 -0.11987246 Ba 3.37223081 16.98976563 0.05306002 0.09788279 0.11622586 -0.09435457 Ba 3.38514836 13.57003459 3.45141336 0.21403307 -0.10601817 0.12696697 Ba 0.00480166 17.03293136 3.43874163 -0.12055468 0.08973192 0.07999743 Ba 6.74169685 13.64953870 0.00646732 0.03162716 -0.15171463 -0.13585400 Ba 10.22814645 16.99175983 0.03222352 -0.03241338 0.09777202 -0.10120476 Ba 10.10757185 13.55458124 3.38195389 0.06859455 -0.13903983 0.24791698 Ba 6.85683275 16.99516691 3.40280493 -0.03497597 0.10649449 0.15895856 Ba 13.53169558 13.61827512 0.03877245 -0.09007547 -0.12082151 -0.14846892 Ba 17.04281399 16.92459370 0.04451333 0.04347802 0.07225309 -0.06980227 Ba 16.98859214 13.58609071 3.34849868 0.13180939 -0.12962058 0.19016272 Ba 13.57640462 16.99998957 3.42439916 -0.14321914 0.12528961 0.12951832 Ba 0.03949342 0.04622755 6.74485619 -0.10439247 -0.10391419 0.05190618 Ba 3.35321856 3.43667984 6.77330263 0.24875171 0.17638256 0.07546040 Ba 3.38236004 0.01200060 10.20026414 0.14118277 -0.08568398 -0.02130375 Ba 0.02018864 3.45599577 10.20831310 -0.10839519 0.08297891 -0.02218955 Ba 6.78008366 0.02692743 6.75845969 0.02058982 -0.09129692 0.05225664 Ba 10.22383777 3.39097528 6.79540245 -0.05604253 0.20838141 0.02360591 Ba 10.17643414 0.04577131 10.21640525 0.02718486 -0.09056695 -0.07521994 Ba 6.82866626 3.35489737 10.09824104 -0.02767515 0.26605961 0.03575590 Ba 13.65294411 0.05624617 6.77795191 -0.19047843 -0.13821843 0.09492884 Ba 17.04011270 3.43247393 6.77934442 0.12793546 0.11719428 0.05820833 Ba 17.03271593 0.04035894 10.24610889 0.08656255 -0.09571262 -0.07258478 Ba 13.61456360 3.44945951 10.18087253 -0.24458119 0.14031846 -0.02360427 Ba 0.01687331 6.76892711 6.79217193 -0.06808641 0.07985552 0.00361447 Ba 3.38797114 10.22104485 6.79931834 0.24581104 -0.13337184 0.02302149 Ba 3.45416492 6.80353691 10.25695336 0.22883244 0.01994096 -0.11686228 Ba 0.05989182 10.18446891 10.20374928 -0.09170539 -0.02321291 -0.04442034 Ba 6.82882653 6.80306576 6.73706439 0.00564100 0.04950388 0.05916510 Ba 10.24813465 10.15158296 6.84874673 -0.05694565 -0.01128351 -0.06861635 Ba 10.19488918 6.83154665 10.20736391 -0.04197503 -0.04886403 -0.06086831 Ba 6.87433198 10.24151171 10.23223926 -0.06279801 -0.12169949 -0.07789177 Ba 13.59253146 6.75344431 6.75746025 -0.16970712 0.06885321 0.03465819 Ba 17.04935566 10.18859008 6.81400149 0.03694370 -0.03557794 0.00010504 Ba 16.91865887 6.73421245 10.22025415 0.11880731 0.04806646 -0.03576881 Ba 13.59653318 10.10972412 10.16225334 -0.16073098 0.07329926 -0.00759605 Ba 0.04908336 13.55983391 6.76780773 -0.14961542 -0.10555903 0.05549522 Ba 3.35921416 17.04399059 6.78321107 0.21048175 0.07767348 0.03316628 Ba 3.45783208 13.55404748 10.14531831 0.14607759 -0.11629717 0.04448851 Ba 0.03811006 16.99136383 10.19895421 -0.07318819 0.05256931 0.00077439 Ba 6.83561831 13.55351593 6.80822373 -0.00681189 -0.15025512 0.01112146 Ba 10.14067843 17.00158934 6.87310925 0.03932068 0.04651811 -0.01520731 Ba 10.15789345 13.52211118 10.20754738 0.12135809 -0.11186839 -0.02852271 Ba 6.84051927 16.99434747 10.21018914 -0.05184041 0.07693744 -0.03237455 Ba 13.59140365 13.60642988 6.78873820 -0.21358003 -0.21322894 0.02659271 Ba 16.93952365 16.96696929 6.80268870 0.12147730 0.09284235 -0.00936432 Ba 16.98368732 13.60169846 10.19108341 0.08728957 -0.17744072 -0.02127703 Ba 13.64246252 17.04534690 10.19874011 -0.20571065 0.06267612 -0.02237258 Ba 0.03572869 0.01699830 13.63195449 -0.12987301 -0.12698608 -0.13989532 Ba 3.36716051 3.41361956 13.64101824 0.26443301 0.16869944 -0.25560451 Ba 3.40227209 0.02413386 16.97375731 0.10115991 -0.16495700 0.11891874 Ba 0.03698518 3.38219164 16.93930482 -0.14756108 0.12761541 0.14857309 Ba 6.84582794 0.03691030 13.56087553 -0.04368990 -0.11708650 -0.12773395 Ba 10.15293564 3.40622893 13.62756469 0.01739972 0.19464205 -0.20948524 Ba 10.13653874 0.06236330 17.01858615 0.03062676 -0.10155390 0.07987608 Ba 6.69897837 3.32917650 17.01538253 0.06079358 0.23519691 0.10296170 Ba 13.59361007 0.03103855 13.52359230 -0.16395549 -0.16076257 -0.06313715 Ba 16.92560954 3.33618031 13.57693530 0.16476264 0.20155231 -0.07494439 Ba 16.99728926 0.01064493 17.03539634 0.04495529 -0.06130599 0.04010367 Ba 13.61478661 3.37806397 16.97791940 -0.16017982 0.15927574 0.13204232 Ba 0.05025444 6.80617476 13.55724048 -0.16496452 0.02456402 -0.09895205 Ba 3.39939560 10.13116431 13.61730000 0.24214966 0.06795105 -0.21540222 Ba 3.36115635 6.82317296 16.97502135 0.16464889 -0.01826556 0.12607434 Ba 0.05168750 10.25210174 16.95356275 -0.10458512 -0.02780569 0.11885831 Ba 6.86744601 6.80913612 13.54965186 -0.05166753 -0.03289906 -0.16908939 Ba 10.22024058 10.18208056 13.60608457 -0.04480227 0.04559337 -0.19403046 Ba 10.13403603 6.83267255 16.92352023 -0.00997445 -0.06334020 0.13547448 Ba 6.75063640 10.12801538 16.99621977 0.04473504 0.05440297 0.05581044 Ba 13.53361474 6.84721103 13.59599825 -0.12808575 -0.06104551 -0.16077641 Ba 17.01226886 10.13372556 13.56433486 0.09110896 0.02236395 -0.11574666 Ba 16.99395631 6.80307613 16.99306850 0.06891322 0.00033480 0.06452558 Ba 13.52135472 10.15323905 16.96258790 -0.05545976 0.00469271 0.13459663 Ba 0.00150182 13.53785124 13.58563794 -0.09925904 -0.06241412 -0.14755123 Ba 3.42039333 17.01929306 13.64589999 0.12406883 0.10929484 -0.19651829 Ba 3.46362478 13.64601181 16.95409220 0.11536815 -0.17820434 0.12628997 Ba 0.05350194 16.99272425 16.99309902 -0.07423450 0.04620830 0.05651453 Ba 6.85822519 13.59935869 13.52681393 -0.02619033 -0.20342047 -0.08027351 Ba 10.21432859 17.01020453 13.56038926 0.00916576 0.07633004 -0.11261404 Ba 10.21621535 13.57888550 17.03872958 -0.04166361 -0.13439567 0.07134199 Ba 6.84353994 16.93702935 16.98271882 0.03400805 0.10801635 0.08724487 Ba 13.64939493 13.58811045 13.64525662 -0.23785106 -0.21337863 -0.24722819 Ba 16.94966100 16.93240075 13.56029368 0.16165460 0.13580487 -0.07591198 Ba 17.00514555 13.58104247 17.02821778 0.10160693 -0.13389781 0.09805415 Ba 13.64072677 16.98196961 16.95174255 -0.12746572 0.12237900 0.12768448