108 Lattice="20.44085087722387 0.0 0.0 0.0 20.44085087722387 0.0 0.0 0.0 20.44085087722387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-99.69353548532989 stress="-0.000223117995255765 -3.3462871353417594e-05 4.840357805210995e-05 -3.3462871353417594e-05 -0.00023493552938930624 8.859609318170939e-06 4.840357805210995e-05 8.859609318170939e-06 -0.00020146382449592786" free_energy=-99.69353548532989 pbc="F F F" Ba 0.06569373 0.06697129 0.03438421 -0.10602515 -0.10810104 -0.08099145 Ba 3.37719528 3.34793728 0.02366263 0.20160646 0.18220570 -0.17044797 Ba 3.45907312 0.00599516 3.37659385 0.13020481 -0.11579140 0.20681732 Ba 0.04672951 3.44787923 3.35162824 -0.14781928 0.07497032 0.20095945 Ba 6.88815295 0.05400749 0.04328214 -0.00743104 -0.09214958 -0.11994167 Ba 10.27410648 3.43068448 0.05406182 -0.03071192 0.13813382 -0.13942448 Ba 10.23391835 0.01437139 3.36953237 0.00504841 -0.08707012 0.22709121 Ba 6.87096372 3.47271362 3.37691090 -0.04424102 0.10607330 0.23545897 Ba 13.62644125 0.01265700 0.04538327 -0.07544575 -0.09636959 -0.12165618 Ba 17.03471230 3.45251251 0.05136424 0.11556965 0.06478412 -0.11071029 Ba 16.98129213 0.00690706 3.44220623 0.12831412 -0.12406531 0.07508209 Ba 13.69311162 3.42520680 3.47075247 -0.22270135 0.13342751 0.14067149 Ba 0.01435495 6.78506828 0.00080166 -0.10187574 0.03280316 -0.09848673 Ba 3.37021184 10.16431245 0.03740394 0.17741759 0.05481222 -0.12942163 Ba 3.40380818 6.80236222 3.38687307 0.20068732 0.02306991 0.23721374 Ba 0.06496650 10.26174130 3.40264137 -0.16240988 -0.08539039 0.12148079 Ba 6.76133458 6.86547689 0.00196521 0.04191607 -0.02778568 -0.09630309 Ba 10.16259789 10.24020675 0.06099758 0.02055595 -0.04506255 -0.08588599 Ba 10.16961115 6.77829869 3.38992917 0.03738049 0.07467861 0.19963000 Ba 6.78213737 10.21336655 3.45483363 0.02370000 -0.03175439 0.17126732 Ba 13.62700458 6.77369912 0.03308677 -0.11509553 0.09687126 -0.08246948 Ba 17.04081750 10.28445057 0.00419096 0.06779814 -0.07280901 -0.05314665 Ba 17.06197405 6.80118209 3.46867875 0.10390809 0.04360071 0.07925865 Ba 13.59062502 10.22073062 3.46395175 -0.13300791 -0.07286561 0.09442807 Ba 0.04554292 13.62347539 0.01572586 -0.11176268 -0.08597832 -0.11625639 Ba 3.42655426 17.01509636 0.00080199 0.10881238 0.10204777 -0.08186965 Ba 3.37604163 13.58203144 3.46745575 0.24026814 -0.11053499 0.06308932 Ba 0.06527323 17.03688963 3.39907368 -0.13401623 0.11428536 0.07700965 Ba 6.84626672 13.69522596 0.06375048 -0.05502375 -0.20397190 -0.12460338 Ba 10.23940237 17.01566483 0.03295221 0.00461133 0.09889134 -0.10370633 Ba 10.18946304 13.60482408 3.39520227 0.03542455 -0.18040436 0.20956914 Ba 6.87461728 16.97196319 3.45216039 -0.04587628 0.14433930 0.13501382 Ba 13.65612839 13.60222987 0.03827145 -0.16940242 -0.11224782 -0.13095558 Ba 16.97982451 17.02543098 0.05667080 0.06758051 0.07686871 -0.07415142 Ba 17.02453373 13.65199627 3.40060635 0.14289469 -0.13239871 0.14404456 Ba 13.59070912 17.07696834 3.42433481 -0.08817851 0.10852670 0.12920728 Ba 0.00535085 0.02005754 6.83267600 -0.06383977 -0.06802016 -0.02533801 Ba 3.41077068 3.42776787 6.90257171 0.17339225 0.16566258 -0.07454339 Ba 3.39208009 0.04677114 10.26900321 0.16346708 -0.17013140 -0.04577532 Ba 0.01527102 3.35163976 10.27991335 -0.10843748 0.21049661 -0.06277631 Ba 6.86478772 0.04642966 6.87432219 -0.02077119 -0.06872537 -0.05666491 Ba 10.27017247 3.43189327 6.88354357 -0.05903314 0.15083398 -0.06023650 Ba 10.23618249 0.02987600 10.16302079 -0.01831923 -0.08037802 0.02625797 Ba 6.77670237 3.40983388 10.18759133 0.07614509 0.21872869 0.00530574 Ba 13.67494174 0.03563164 6.87734467 -0.17643497 -0.14060403 -0.04253210 Ba 17.09855656 3.34711493 6.84854561 0.12130891 0.19414716 0.02612395 Ba 17.03409465 0.02691517 10.22450426 0.12173753 -0.11847368 0.01408220 Ba 13.65887490 3.36117967 10.20508613 -0.15329045 0.26709169 0.00557861 Ba 0.02181529 6.78636654 6.76256550 -0.07274949 0.03898426 0.07493382 Ba 3.34924284 10.28466487 6.84205819 0.23874396 -0.15493482 -0.00534896 Ba 3.43451870 6.91691327 10.21802705 0.14188916 -0.05110982 -0.03979982 Ba 0.00781910 10.24348037 10.25520282 -0.11159181 -0.03256729 -0.04205057 Ba 6.86909210 6.79521180 6.78761239 -0.03233010 0.06777403 0.06079938 Ba 10.27285405 10.20564811 6.81525023 -0.06546612 -0.05493506 0.04706866 Ba 10.24894147 6.77034927 10.22587512 -0.04503850 0.08693246 -0.02723039 Ba 6.78949199 10.22313343 10.18860313 0.10874934 -0.03290992 0.01193683 Ba 13.62577822 6.74820452 6.76830231 -0.14963045 0.08538300 0.10933938 Ba 17.07253669 10.16711674 6.78046777 0.05361358 0.02017475 0.06173658 Ba 17.09841890 6.85767011 10.25143401 0.02021974 -0.05722289 -0.05873116 Ba 13.65227444 10.21057441 10.27904509 -0.19794238 -0.06251085 -0.10359587 Ba 0.03801677 13.60078799 6.75934072 -0.18164151 -0.09343073 0.07930600 Ba 3.35956572 16.99745667 6.77923371 0.16604222 0.12427107 0.03489277 Ba 3.43970672 13.58606173 10.16158718 0.16275725 -0.10209268 0.04159936 Ba 0.02627657 16.98316666 10.24853575 -0.08410456 0.08527758 -0.04714281 Ba 6.79868256 13.57736023 6.78464297 0.06646639 -0.14486508 0.06018269 Ba 10.28121313 16.97471848 6.78341936 -0.04956612 0.06817205 0.06351990 Ba 10.25877308 13.60315535 10.15575133 -0.09557578 -0.15402285 0.02963656 Ba 6.74877525 17.07481203 10.15982204 0.08639346 0.02190103 0.00793979 Ba 13.67759264 13.56028347 6.77369719 -0.17395676 -0.11677500 0.06412792 Ba 17.06344384 16.99991708 6.84452261 0.06018909 0.08104554 0.00677581 Ba 17.00021151 13.63643480 10.27097453 0.10464252 -0.14073628 -0.04956414 Ba 13.61104030 17.04830986 10.24599809 -0.11891282 0.09559488 -0.04092084 Ba 0.01027798 0.03352776 13.61953474 -0.10805088 -0.15557536 -0.06195564 Ba 3.47328228 3.34284871 13.62939280 0.13018677 0.24645905 -0.13138129 Ba 3.46285502 0.02997364 17.08064397 0.10018432 -0.11805521 0.07614066 Ba 0.00624161 3.34922157 16.98273949 -0.07787637 0.14308201 0.12155430 Ba 6.92387393 0.05890414 13.59146277 -0.00548857 -0.12650466 -0.09759171 Ba 10.24754969 3.44475846 13.64049805 -0.06026989 0.14704117 -0.20343778 Ba 10.23779715 0.05854981 17.08084513 -0.01878341 -0.09060713 0.07527122 Ba 6.81314022 3.45672580 17.04221459 0.03001909 0.13066392 0.10130977 Ba 13.60237368 0.00041811 13.56870617 -0.11524609 -0.14531548 -0.05425322 Ba 16.99260226 3.38067103 13.65307820 0.14135500 0.16016303 -0.10895534 Ba 17.05282985 0.04415587 17.09823131 0.02006602 -0.04568289 0.03527663 Ba 13.58049661 3.43112448 17.01974268 -0.05333695 0.09000656 0.14811726 Ba 0.04310479 6.75455386 13.60205753 -0.07673901 0.05132851 -0.08738221 Ba 3.35239642 10.28481518 13.63738412 0.23630278 -0.07228913 -0.17265910 Ba 3.44810247 6.91654066 17.07432934 0.08863948 -0.06744956 0.06134051 Ba 0.06484666 10.25793160 17.07827670 -0.12088386 -0.02307241 0.06259972 Ba 6.77972794 6.77727595 13.57131168 0.06964736 0.09517387 -0.12360221 Ba 10.26293563 10.21851842 13.65803311 -0.11090859 -0.05370608 -0.21266975 Ba 10.27294627 6.80473014 17.09751667 -0.08983123 0.04992548 0.05096243 Ba 6.81540926 10.22482322 17.06255839 0.06243962 -0.01296179 0.03466620 Ba 13.58585137 6.77454914 13.63766711 -0.10544301 0.03670164 -0.20333189 Ba 17.04676689 10.17312150 13.56669857 0.09695703 0.03192309 -0.04773742 Ba 17.01444202 6.87583358 17.09349352 0.09725378 -0.04455506 0.05465793 Ba 13.68581551 10.15320730 17.01644555 -0.16296861 0.05147587 0.09658678 Ba 0.05269261 13.67810266 13.62118349 -0.15594979 -0.13634522 -0.10575273 Ba 3.40637036 17.07919351 13.63868791 0.11745578 0.12523698 -0.14117920 Ba 3.41232615 13.64626907 17.01680434 0.11559257 -0.12196508 0.16422803 Ba 0.00497519 17.00490662 17.07935437 -0.05494550 0.05803366 0.05460387 Ba 6.78579063 13.63095879 13.66217659 0.06686294 -0.19121072 -0.27162813 Ba 10.24072458 17.02314104 13.69528083 -0.06453134 0.12377864 -0.22481090 Ba 10.28146957 13.66384516 16.97029079 -0.04217268 -0.19306834 0.16543579 Ba 6.78904475 16.96834999 16.98624083 0.02666735 0.11943480 0.12886376 Ba 13.57270011 13.64068843 13.61969399 -0.06805513 -0.17185084 -0.13102217 Ba 17.03751102 17.03350265 13.66208491 0.08784762 0.08717796 -0.08114592 Ba 17.02415915 13.61174917 17.10201762 0.07287018 -0.09971906 0.05353283 Ba 13.61982842 17.06860877 17.07619775 -0.05866603 0.09866328 0.09959155