108 Lattice="20.440852397818357 0.0 0.0 0.0 20.440852397818357 0.0 0.0 0.0 20.440852397818357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-99.60823665743015 stress="-0.00028602274717733544 -2.427235672026705e-05 -3.464103227425406e-06 -2.427235672026705e-05 -0.00028030587026086636 1.6435325780113638e-05 -3.464103227425406e-06 1.6435325780113638e-05 -0.0002922706944984148" free_energy=-99.60823665743015 pbc="F F F" Ba 0.05109717 0.03964022 0.00746628 -0.04985695 -0.04835437 -0.04194171 Ba 3.40810517 3.45608468 0.05678658 0.10548545 0.05887850 -0.17878447 Ba 3.41729922 0.02500817 3.47127544 0.11426004 -0.16340449 0.06558441 Ba 0.04339775 3.43418837 3.46258341 -0.18196185 0.11397464 0.07757370 Ba 6.76450339 0.04320741 0.04551941 0.04537541 -0.07494367 -0.07094824 Ba 10.22096378 3.46466642 0.03003071 -0.05646634 0.06928113 -0.12200079 Ba 10.26842962 0.01611797 3.44105559 -0.07096429 -0.07065351 0.12029590 Ba 6.75323316 3.46098839 3.42775178 0.10590992 0.12265046 0.18461204 Ba 13.56922698 0.04244921 0.06569872 -0.07217601 -0.13153514 -0.13069664 Ba 16.98875152 3.38163548 0.00195352 0.15882925 0.06923462 -0.11656931 Ba 17.00711251 0.01204275 3.47482325 0.12666589 -0.11320050 0.04613601 Ba 13.67025141 3.45734272 3.34646022 -0.21375363 0.10991467 0.26996637 Ba 0.03639253 6.80178644 0.05220078 -0.11400564 0.03352312 -0.11922785 Ba 3.43332182 10.27966753 0.01678385 0.12761810 -0.09469010 -0.12282856 Ba 3.38738353 6.78780059 3.34657467 0.22181207 0.10879326 0.28194987 Ba 0.04379483 10.23760437 3.38416316 -0.10869784 -0.02175453 0.18433777 Ba 6.78465781 6.77891961 0.03889683 0.03679545 0.08259976 -0.08718057 Ba 10.17720989 10.22134408 0.00687205 0.02785237 -0.04762500 -0.08230107 Ba 10.27911253 6.76948963 3.34834877 -0.04595407 0.06320272 0.25362943 Ba 6.86782406 10.26614499 3.43220989 -0.02972331 -0.12833806 0.14056457 Ba 13.68686168 6.74591181 0.03566022 -0.16820149 0.12506947 -0.15857629 Ba 16.99418968 10.25526081 0.00521870 0.09856331 -0.04133995 -0.12289687 Ba 17.02806482 6.86623294 3.35927837 0.14631698 0.01215589 0.15029557 Ba 13.63300671 10.26446479 3.42753787 -0.24950131 -0.07520966 0.17720886 Ba 0.00244141 13.58759549 0.02745601 -0.12338839 -0.07476959 -0.12419989 Ba 3.39694160 16.98976201 0.05554961 0.10096273 0.13760892 -0.15681803 Ba 3.47270901 13.62601304 3.34334846 0.10541288 -0.15946290 0.27505319 Ba 0.05571010 17.01945556 3.37572345 -0.11975397 0.10682798 0.12251309 Ba 6.75535191 13.60320803 0.01995912 0.09102611 -0.08418050 -0.15108844 Ba 10.24878611 17.02046735 0.00365258 -0.03732631 0.06749089 -0.10846335 Ba 10.16607926 13.62146602 3.37075786 0.02552863 -0.14644162 0.22765763 Ba 6.82893332 17.07081940 3.38268048 0.01887999 0.09169723 0.16086774 Ba 13.65438993 13.61113769 0.06404982 -0.15916909 -0.09909047 -0.15745869 Ba 16.98763145 17.05898185 0.01197389 0.05420835 0.03373022 -0.02652894 Ba 17.00100998 13.51147876 3.43110758 0.15344340 0.02774451 0.09543658 Ba 13.56338453 17.06828753 3.40513893 -0.06429910 0.09607026 0.14775224 Ba 0.00766008 0.05968117 6.76786240 -0.11277596 -0.12221441 0.05994906 Ba 3.37135581 3.37033694 6.80080650 0.23744608 0.28289284 0.08989771 Ba 3.46632918 0.00409290 10.20302771 0.12664580 -0.10751119 -0.01216407 Ba 0.04996742 3.38852311 10.25389983 -0.11120638 0.14313817 -0.05668147 Ba 6.81113107 0.04411362 6.79768930 0.02655031 -0.10417653 0.01363524 Ba 10.19154802 3.34248439 6.87229209 0.06260141 0.27900771 -0.06330423 Ba 10.25014574 0.01745900 10.16081716 -0.00692581 -0.09857093 0.00608351 Ba 6.83435955 3.45146133 10.16662334 -0.01130985 0.22083791 0.02384664 Ba 13.68174204 0.00687325 6.79756240 -0.14427874 -0.10677631 0.03710600 Ba 16.98086863 3.44845381 6.76685248 0.15670194 0.09953856 0.01999807 Ba 17.09471743 0.02819336 10.27179911 0.05559155 -0.08004553 -0.03408053 Ba 13.66385490 3.39681907 10.16193511 -0.20020700 0.18742571 0.05402367 Ba 0.05524758 6.82493366 6.85627512 -0.08601252 0.00590912 -0.02692619 Ba 3.45560105 10.19569731 6.76900275 0.16807093 -0.03124672 0.04013492 Ba 3.35268579 6.90809756 10.26130248 0.29410138 -0.05164627 -0.09884074 Ba 0.01619168 10.18093256 10.17802902 -0.08876085 0.05497557 0.03598286 Ba 6.93770674 6.79870600 6.78378698 -0.09615664 0.03590339 0.05511114 Ba 10.16648064 10.20174316 6.75467676 0.10038209 -0.00353624 0.05230807 Ba 10.28772531 6.87643953 10.25300032 -0.07143749 -0.04555349 -0.05498677 Ba 6.91146402 10.25717535 10.20887080 -0.07652948 -0.08835543 -0.02532326 Ba 13.69391023 6.80977979 6.78311771 -0.28579705 0.05693101 0.01898302 Ba 17.05979246 10.27606694 6.75685533 0.07014949 -0.08793757 0.08469441 Ba 17.04353008 6.78156827 10.15699736 0.08377456 0.05571022 0.03428082 Ba 13.63251594 10.16948045 10.22458599 -0.16801499 0.04275500 -0.07589242 Ba 0.00484636 13.67520142 6.82874339 -0.09728604 -0.17804710 -0.02989070 Ba 3.42709598 16.98974325 6.82606151 0.12008211 0.13078368 -0.05317755 Ba 3.35934936 13.67524003 10.17372419 0.22488413 -0.23806824 0.05490019 Ba 0.04673635 17.05493517 10.22269033 -0.09662441 0.11097969 0.00589753 Ba 6.75544317 13.56289494 6.84092234 0.07251311 -0.10031690 -0.00739199 Ba 10.20538619 16.98890754 6.80591734 -0.01831906 0.04280600 0.03685049 Ba 10.16367009 13.56340818 10.23713200 0.07325721 -0.09881725 -0.07492454 Ba 6.78847223 17.09265947 10.12576161 0.06141963 0.05362295 0.05068677 Ba 13.66264596 13.66821311 6.88671579 -0.27430956 -0.22450187 -0.03574493 Ba 17.02939942 16.99002216 6.82661003 0.08727761 0.09460932 -0.01450908 Ba 17.00340674 13.58046944 10.20044639 0.12296204 -0.13808848 0.02928749 Ba 13.62745873 16.99991537 10.26825204 -0.16156578 0.10806550 -0.03351933 Ba 0.06435933 0.01557142 13.56167134 -0.12131799 -0.12216476 -0.07534723 Ba 3.43409077 3.43051675 13.61355443 0.20762363 0.13467941 -0.18729916 Ba 3.39291578 0.06451269 16.98522507 0.15459882 -0.13046241 0.09521483 Ba 0.03751452 3.37019498 17.03712703 -0.13041831 0.10057632 0.10990869 Ba 6.93888575 0.06437831 13.57319495 -0.07098201 -0.11364878 -0.10351286 Ba 10.21709036 3.37773479 13.65014740 -0.02485392 0.26511467 -0.26814178 Ba 10.20425231 0.03452008 17.02988599 -0.03826578 -0.11657546 0.13097093 Ba 6.82272677 3.47035339 17.05015531 -0.02492244 0.07377202 0.09020938 Ba 13.57007600 0.06173259 13.67504633 -0.07824888 -0.16639670 -0.19459966 Ba 17.07395392 3.38011756 13.64305135 0.08836273 0.18130089 -0.12483522 Ba 16.98810641 0.04146205 17.02658717 0.06542932 -0.07290960 0.07238619 Ba 13.56125016 3.38068640 17.01172390 -0.06827205 0.21051899 0.14734422 Ba 0.00514507 6.74627492 13.64703048 -0.12177941 0.09054807 -0.12148699 Ba 3.47191962 10.27058171 13.57986640 0.09514195 0.00681460 -0.17244159 Ba 3.38970670 6.80452930 16.96804122 0.13426346 0.05314875 0.12698330 Ba 0.03447032 10.27533933 17.04002353 -0.07469126 -0.04328782 0.05295124 Ba 6.76413066 6.87255329 13.58322825 0.09103042 -0.01872478 -0.20559221 Ba 10.25785054 10.27630725 13.65650968 -0.05312427 -0.05927771 -0.14619869 Ba 10.10664479 6.76700036 16.97146418 0.06160889 0.10035096 0.07487397 Ba 6.77532051 10.26475914 16.96933609 0.06934933 -0.02394021 0.08882139 Ba 13.59531800 6.88083245 13.59315671 -0.12238289 -0.07471334 -0.11555808 Ba 17.04485516 10.20638868 13.66529297 0.10822089 -0.01343447 -0.18112066 Ba 17.02853895 6.83445232 17.01179355 0.06473559 -0.03331109 0.08447223 Ba 13.66469419 10.22732589 17.06123067 -0.17585768 -0.04071327 0.11968163 Ba 0.02248192 13.69135400 13.66170956 -0.12468090 -0.16789611 -0.17056618 Ba 3.45639874 17.08396226 13.66627856 0.13991446 0.10914202 -0.14511649 Ba 3.44329124 13.60925876 17.02070583 0.13102402 -0.07460163 0.12156515 Ba 0.03889896 17.03537682 17.00587080 -0.05769004 0.06894412 0.08104128 Ba 6.90197588 13.69121397 13.56715654 -0.06232847 -0.16167237 -0.13305723 Ba 10.27141939 17.02312826 13.67646291 -0.06828326 0.12254221 -0.20550167 Ba 10.26835862 13.68096659 17.06536661 -0.05731203 -0.19350925 0.12170064 Ba 6.85898097 17.03521305 17.07829342 -0.00228872 0.07371979 0.07651211 Ba 13.62794469 13.60635616 13.67442936 -0.14305784 -0.16031869 -0.20210008 Ba 17.03127962 16.98103916 13.59685792 0.10018823 0.11025362 -0.07095178 Ba 17.07769464 13.63824378 17.01914602 0.08169435 -0.07086568 0.11310455 Ba 13.55649877 17.07567965 17.04749660 -0.00906851 0.10106155 0.10646078