108 Lattice="20.38171381273564 0.0 0.0 0.0 20.38171381273564 0.0 0.0 0.0 20.38171381273564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-103.85324935930015 stress="-0.00024308669817701167 -6.0465539892738736e-05 3.057863351288912e-05 -6.0465539892738736e-05 -0.0002575865361142059 -1.393279345630101e-05 3.057863351288912e-05 -1.393279345630101e-05 -0.00021173244309491513" free_energy=-103.85324935930015 pbc="F F F" Ba 0.05150857 0.05281950 0.04123160 -0.05908315 -0.07140812 -0.07956872 Ba 3.46402340 3.42777215 0.03359652 0.09276597 0.11682332 -0.16407550 Ba 3.39436742 0.00094331 3.43324743 0.16037509 -0.14803906 0.11609614 Ba 0.01019993 3.44143762 3.32992174 -0.15255978 0.08749496 0.16925588 Ba 6.77584767 0.05487802 0.02045653 0.01898731 -0.10423443 -0.08586561 Ba 10.17186548 3.42487636 0.01098958 0.03616354 0.12028748 -0.13589378 Ba 10.21912312 0.00551921 3.33645132 -0.07308581 -0.12103026 0.18186062 Ba 6.77271020 3.45448421 3.40186941 0.03577938 0.11790303 0.23941291 Ba 13.54458959 0.01763850 0.05633332 -0.06008631 -0.11655714 -0.13060032 Ba 16.95398142 3.35720661 0.04118091 0.09057698 0.11506515 -0.11542510 Ba 17.04450667 0.00095445 3.41953361 0.07397502 -0.08807273 0.12679756 Ba 13.55046248 3.35905290 3.46011165 -0.10592314 0.22256987 0.11753154 Ba 0.06645257 6.81409496 0.03102908 -0.10352095 0.03554870 -0.10229402 Ba 3.36186786 10.23940669 0.03300742 0.17273128 -0.08556437 -0.12260118 Ba 3.41049449 6.79568690 3.39610580 0.20339433 0.06458456 0.20704464 Ba 0.00746362 10.28563524 3.43047208 -0.11757646 -0.07888456 0.12132363 Ba 6.86045016 6.76392286 0.01824359 -0.09161334 0.08061528 -0.10349068 Ba 10.13708449 10.08442314 0.03783874 0.00465999 0.07097197 -0.08037988 Ba 10.13804669 6.74547510 3.33844458 0.05048403 0.10703422 0.31694778 Ba 6.74061213 10.24370590 3.44888240 0.07383882 -0.07279786 0.15894839 Ba 13.64105768 6.88778000 0.04664330 -0.16427515 -0.06143678 -0.09056984 Ba 17.04154006 10.11225285 0.02141455 0.08132514 0.05185263 -0.05409536 Ba 16.99867106 6.73466194 3.42132254 0.08921675 0.00801003 0.13384025 Ba 13.56487067 10.24417354 3.44208246 -0.17076299 -0.12983831 0.14725798 Ba 0.06221837 13.65567759 0.00972180 -0.17592965 -0.11248197 -0.14396585 Ba 3.38107145 16.97504662 0.01729629 0.13905520 0.15330029 -0.13355800 Ba 3.34207345 13.64334756 3.33066455 0.24199820 -0.19748136 0.27048954 Ba 0.04408787 17.01747743 3.43071992 -0.14280953 0.12679551 0.10523205 Ba 6.75943106 13.53253235 0.06381418 0.06986381 -0.10976314 -0.14184930 Ba 10.24060160 16.91702769 0.01237434 -0.03459716 0.10232847 -0.10674445 Ba 10.25483944 13.55458468 3.38263155 -0.09187148 -0.18558976 0.16100186 Ba 6.86261870 16.95374018 3.34198184 -0.00031789 0.12805619 0.14596040 Ba 13.55941518 13.57599260 0.01300630 -0.07081234 -0.18078201 -0.15956989 Ba 17.03023544 16.91945380 0.00684190 0.04061114 0.05000681 -0.04755930 Ba 16.96092689 13.58350759 3.43948840 0.15733715 -0.12487850 0.10883664 Ba 13.60027267 16.94284871 3.43599845 -0.08098374 0.16945349 0.10178778 Ba 0.03963088 0.00386467 6.81366699 -0.13038525 -0.07531076 0.00096234 Ba 3.36709585 3.34559623 6.74685532 0.24066040 0.25104631 0.04602987 Ba 3.37604413 0.03799254 10.17689070 0.15949382 -0.15320262 -0.03803938 Ba 0.04602186 3.45603202 10.21376632 -0.13509704 0.11961152 -0.03979081 Ba 6.90342177 0.03685006 6.82464712 -0.03302184 -0.09987985 -0.02284306 Ba 10.19718403 3.38535851 6.75302871 -0.04572904 0.25229048 0.09817663 Ba 10.20140621 0.05362111 10.24861154 0.01088279 -0.08960784 -0.05065292 Ba 6.75754398 3.34570167 10.17907392 0.06211741 0.31642349 -0.04214814 Ba 13.57008751 0.05211774 6.84598915 -0.14162995 -0.16363924 -0.03898019 Ba 16.97299992 3.41137698 6.89787132 0.14428343 0.12584573 -0.06115500 Ba 16.92211050 0.00568456 10.17269452 0.14477884 -0.14060688 0.00246421 Ba 13.64815865 3.36308933 10.17355879 -0.28420066 0.31178797 0.03392031 Ba 0.01179412 6.76969323 6.74764016 -0.07756228 0.05911889 0.03298012 Ba 3.44734215 10.19306491 6.77064181 0.15737148 0.03884069 0.04705415 Ba 3.40559061 6.81427008 10.11412387 0.17208413 -0.03173197 0.01890087 Ba 0.05121860 10.21623229 10.20537512 -0.07546450 -0.04624485 -0.04560789 Ba 6.87086548 6.87160370 6.85177606 -0.00647854 -0.07130968 -0.02180113 Ba 10.16105205 10.24352148 6.85651529 0.00106498 -0.12703687 -0.02007294 Ba 10.19702732 6.84925955 10.23910989 0.00336532 -0.06706597 -0.05653188 Ba 6.70305642 10.13850434 10.24641666 0.08497782 0.09919728 -0.03830370 Ba 13.60377788 6.77863855 6.81085078 -0.26936146 0.06977323 0.02013134 Ba 17.00030925 10.11162110 6.73261464 0.07252758 0.04154975 0.04050624 Ba 17.04165562 6.87018063 10.15209574 0.05618897 -0.00380730 0.03209231 Ba 13.64897117 10.23130237 10.23320753 -0.22519935 -0.06276315 -0.09228901 Ba 0.05791498 13.58990155 6.81272504 -0.10775198 -0.12260248 0.04119887 Ba 3.45440052 16.92842654 6.75162425 0.10932425 0.12248121 0.02669710 Ba 3.41808803 13.65569200 10.26119905 0.20483586 -0.25461644 -0.10074436 Ba 0.00647901 16.97980973 10.21274613 -0.07557521 0.11518314 -0.05104026 Ba 6.89468649 13.65388425 6.73895410 -0.07492768 -0.25794096 0.07513201 Ba 10.24975743 16.98134104 6.75797155 -0.02594494 0.10584541 0.04852016 Ba 10.23856715 13.56490096 10.11683198 -0.07475682 -0.16444608 0.08905240 Ba 6.76938838 17.01686887 10.10210461 0.06408702 0.07710146 0.02097133 Ba 13.55338879 13.53941496 6.75881725 -0.09038614 -0.13864206 0.09573008 Ba 17.00805415 16.98862911 6.89860318 0.07206833 0.06100498 -0.02309519 Ba 16.98657242 13.52511160 10.19903165 0.11298093 -0.10605248 -0.06599330 Ba 13.62961566 16.96478140 10.21152983 -0.15797896 0.08069074 -0.01878144 Ba 0.05543237 0.00947353 13.58153816 -0.13000915 -0.14029594 -0.09547595 Ba 3.37941287 3.33593482 13.57158970 0.21997479 0.24766363 -0.17175201 Ba 3.44204839 0.05238649 17.03256923 0.09924817 -0.14307415 0.09397917 Ba 0.03931333 3.37103431 16.93750270 -0.14349782 0.09795833 0.13819245 Ba 6.83224759 0.05945458 13.52225019 -0.00598314 -0.14101191 -0.04304931 Ba 10.20319423 3.39065822 13.61881424 -0.01444240 0.22464780 -0.21433152 Ba 10.24812606 0.00099125 17.02751505 -0.04259436 -0.06896185 0.06154806 Ba 6.74955700 3.40517837 17.02303173 0.07967555 0.12661743 0.08075114 Ba 13.61949712 0.03273454 13.57000683 -0.13307105 -0.16081562 -0.08029818 Ba 16.96586827 3.42336613 13.53520677 0.15431120 0.14268415 -0.09109863 Ba 16.97841777 0.01844078 17.04622830 0.05676490 -0.04721899 0.03204083 Ba 13.63820579 3.39863875 16.97771735 -0.12830726 0.12843160 0.12650754 Ba 0.02500475 6.78438209 13.62580872 -0.11994202 0.02410607 -0.17269943 Ba 3.34049403 10.14353262 13.63241015 0.20992432 0.03993900 -0.20362974 Ba 3.39320475 6.73255245 16.96902802 0.13451867 0.03654876 0.13401815 Ba 0.03015806 10.17405311 17.01435952 -0.08884024 0.01772524 0.08498913 Ba 6.75015130 6.81185992 13.59523336 0.04564885 -0.04086567 -0.19655917 Ba 10.22001149 10.15076758 13.57272264 -0.09780498 0.07161435 -0.16256832 Ba 10.24996966 6.72758182 16.92309554 -0.07012400 0.07548821 0.10527429 Ba 6.74018869 10.19124725 16.97444837 0.09365406 -0.04041086 0.05682660 Ba 13.63002224 6.90787940 13.61738128 -0.14390856 -0.08540019 -0.22801662 Ba 17.02757692 10.23739658 13.58135797 0.14514146 -0.07449214 -0.08830595 Ba 17.00433358 6.77789688 17.04526516 0.07504198 0.03951242 0.05584806 Ba 13.59039086 10.24929849 16.96853026 -0.14015176 -0.07770246 0.14815342 Ba 0.00500583 13.63953791 13.55387646 -0.13769283 -0.17452405 -0.05691830 Ba 3.40547265 16.98857359 13.61996318 0.15024123 0.16945177 -0.12548483 Ba 3.46122191 13.58543151 17.00561681 0.07754572 -0.09826081 0.11673253 Ba 0.02755283 17.01491480 16.94533113 -0.05741508 0.04566484 0.07054853 Ba 6.80555182 13.65177103 13.55821451 0.06722561 -0.25131665 -0.17168051 Ba 10.17689680 17.00984714 13.53384347 0.01054465 0.06963738 -0.13532367 Ba 10.19148109 13.60180144 17.03112459 -0.05713525 -0.16831584 0.06039294 Ba 6.85776254 17.01585577 16.97933207 -0.00212731 0.09017198 0.08848795 Ba 13.63428227 13.56139032 13.64260353 -0.26808023 -0.11491323 -0.23983084 Ba 17.00290932 16.94204155 13.60451451 0.10316293 0.11890175 -0.09738994 Ba 16.92053561 13.58314745 16.95947583 0.16585365 -0.08837710 0.16008092 Ba 13.53700768 16.93245073 17.02907380 -0.08632227 0.13804628 0.08587268