108 Lattice="19.100667316191306 0.0 0.0 0.0 19.100667316191306 0.0 0.0 0.0 19.100667316191306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.93818975699241 stress="-0.00013153599996318396 -8.127975663201867e-06 4.153740192667092e-07 -8.127975663201867e-06 -0.0001325165159138224 1.1279085379165304e-05 4.153740192667092e-07 1.1279085379165304e-05 -0.0001324726300168471" free_energy=-54.93818975699241 pbc="F F F" Na 0.05558305 0.05095804 0.01894277 -0.05365838 -0.05925634 -0.05067052 Na 3.17140271 3.13766136 0.00130304 0.09267841 0.09471715 -0.09719905 Na 3.24107974 0.00254936 3.13996737 0.06638482 -0.09138648 0.08619999 Na 0.00552130 3.13976019 3.16126369 -0.08905165 0.09140324 0.08774831 Na 6.43109473 0.03069666 0.02233265 0.01264962 -0.06045062 -0.06768377 Na 9.58562835 3.21297791 0.06159531 -0.01740314 0.07269642 -0.09926194 Na 9.57975863 0.04614667 3.18499348 -0.03060789 -0.09884198 0.08951194 Na 6.41961923 3.19742760 3.13632699 -0.00455990 0.12098523 0.14631867 Na 12.78119897 0.04977235 0.05077877 -0.06990146 -0.08175290 -0.08557629 Na 15.94870127 3.15888000 0.00060249 0.06039263 0.08067836 -0.05913118 Na 15.90297207 0.01298585 3.20322580 0.08243599 -0.07395497 0.05660402 Na 12.68534595 3.15688865 3.19720417 -0.06550477 0.14400168 0.10343358 Na 0.06084219 6.37642239 0.02321396 -0.05696457 0.00989992 -0.05479776 Na 3.16286892 9.59543853 0.04989115 0.11325972 -0.03534830 -0.08343880 Na 3.22630547 6.32060656 3.18356877 0.11120903 0.02662775 0.12297945 Na 0.06247626 9.55767234 3.19280382 -0.08125122 -0.02508516 0.08399900 Na 6.37872963 6.30808264 0.02787362 0.00614422 0.04921495 -0.06134273 Na 9.54630949 9.57566600 0.04068453 -0.04007571 -0.02575094 -0.05211675 Na 9.56317553 6.38768920 3.14880826 -0.04255477 0.03905603 0.15736355 Na 6.33998272 9.57255492 3.16615985 0.04527465 -0.04208879 0.11929268 Na 12.68384422 6.37496838 0.06125321 -0.04647163 0.00998435 -0.07578723 Na 15.94498743 9.51536304 0.05214567 0.05590054 -0.00737164 -0.05500392 Na 15.96533061 6.35303883 3.23550700 0.04898477 0.01107539 0.07760693 Na 12.73897495 9.58051192 3.12637469 -0.11289804 -0.02914715 0.15113667 Na 0.05562555 12.75779502 0.01861809 -0.08243790 -0.05185012 -0.07484909 Na 3.23735520 15.92279334 0.02701310 0.04855302 0.07243965 -0.07825724 Na 3.16984010 12.73646567 3.18013948 0.10893564 -0.09694596 0.10181950 Na 0.04552487 15.91437163 3.22002380 -0.07285881 0.07134207 0.05867161 Na 6.41712824 12.75602437 0.03683273 0.00164510 -0.09976319 -0.08029231 Na 9.57744905 15.86276943 0.00848185 -0.02460493 0.06789057 -0.06866025 Na 9.52967602 12.79051270 3.23748948 -0.01706025 -0.14562657 0.12026666 Na 6.32501504 15.87156569 3.17613051 0.04564277 0.08619336 0.09743803 Na 12.69739255 12.67147157 0.03172426 -0.04614143 -0.05755062 -0.09505842 Na 15.89116738 15.97426453 0.02159926 0.03054524 0.02181700 -0.03467896 Na 15.92510674 12.76599481 3.23709765 0.07885667 -0.06148973 0.05387458 Na 12.67305020 15.93639891 3.11984220 -0.04475399 0.08186772 0.12178669 Na 0.04912989 0.02162204 6.36133478 -0.05647168 -0.05598168 0.02026497 Na 3.16660823 3.16185919 6.38692844 0.11800022 0.14500421 0.00413866 Na 3.20872539 0.02735480 9.56210409 0.06640874 -0.09317579 -0.03108615 Na 0.04386648 3.24542752 9.60938740 -0.07856705 0.07205274 -0.04901122 Na 6.30483102 0.05704389 6.30815212 0.04915329 -0.06044845 0.03150357 Na 9.53215000 3.18202101 6.31508036 -0.02461382 0.13862829 0.05815749 Na 9.54768302 0.05105977 9.59163673 -0.02457588 -0.05788267 -0.05547697 Na 6.32603324 3.15166126 9.50410779 0.05350230 0.15294372 -0.02420736 Na 12.74338562 0.04870177 6.33034253 -0.10372153 -0.08252562 0.04737696 Na 15.86503591 3.15870560 6.36182366 0.06792770 0.10854513 0.02522151 Na 15.91359878 0.01429544 9.52293887 0.04803794 -0.05858995 -0.00389067 Na 12.72214497 3.19576862 9.59559424 -0.11007755 0.11942167 -0.06088121 Na 0.01625377 6.36293828 6.30481508 -0.02937962 0.02127070 0.04095132 Na 3.22843734 9.60413520 6.33430160 0.09431869 -0.06742822 0.04094229 Na 3.24637046 6.38747213 9.59607995 0.09762277 0.02868935 -0.06700935 Na 0.02904571 9.55086714 9.54166281 -0.03551821 -0.02586150 -0.03270123 Na 6.36827121 6.41149525 6.37821978 0.02594777 -0.00514363 0.00776299 Na 9.54422453 9.52663022 6.37406397 -0.01561731 -0.01675268 0.01219236 Na 9.55232792 6.33273258 9.55207296 -0.03222785 0.03411362 -0.03079830 Na 6.37044723 9.54614889 9.46467342 0.02600619 -0.01426543 0.02751615 Na 12.69559695 6.42069535 6.33096693 -0.11163386 0.00795067 0.03009457 Na 15.91377412 9.61359528 6.36498597 0.04700383 -0.04065955 0.01487961 Na 15.88084715 6.38998624 9.52307873 0.04835232 -0.00459533 -0.01822707 Na 12.78253817 9.52148756 9.58817506 -0.16376042 -0.02082671 -0.03757801 Na 0.02880646 12.68764970 6.37224707 -0.07041561 -0.06970368 0.01891408 Na 3.24700634 15.90163570 6.34622327 0.06291004 0.07266974 0.02178589 Na 3.22744463 12.76697984 9.54396595 0.10575748 -0.13620828 -0.00468638 Na 0.02579548 15.89847694 9.50412402 -0.05426599 0.04880345 -0.00536967 Na 6.31028423 12.67909032 6.33397293 0.06221932 -0.10023971 0.03450759 Na 9.55985657 15.85953937 6.42283384 -0.02781818 0.04960586 -0.00584959 Na 9.54512999 12.68100951 9.54841891 -0.03693865 -0.11870472 -0.01565120 Na 6.37692292 15.93924486 9.47947252 0.03376026 0.03473069 0.00009227 Na 12.73070853 12.68361395 6.38373869 -0.11746895 -0.09916597 0.00849674 Na 15.96552374 15.88462312 6.47390557 0.03268385 0.05676015 -0.01167155 Na 15.89286959 12.72303788 9.57862327 0.06986091 -0.08038137 -0.00914352 Na 12.67986588 15.86491607 9.53207959 -0.07654051 0.07174933 -0.00803856 Na 0.03215231 0.01475673 12.74298782 -0.07598559 -0.07962735 -0.06131153 Na 3.18570926 3.12748452 12.68293765 0.11107604 0.13411493 -0.07894836 Na 3.15751437 0.00540236 15.98031557 0.06342659 -0.06884177 0.06531100 Na 0.04706531 3.22857064 15.85497148 -0.08001219 0.05647624 0.07435832 Na 6.31674930 0.06303046 12.71432635 0.03625577 -0.08339936 -0.05830895 Na 9.54797749 3.16688751 12.69505263 -0.05309612 0.14126159 -0.07805281 Na 9.58921965 0.03630736 15.90045028 -0.03230743 -0.04515307 0.05724243 Na 6.30575035 3.21064171 15.91492946 0.05132215 0.07864038 0.05688092 Na 12.70221626 0.02573048 12.75579561 -0.05655135 -0.10462693 -0.08039854 Na 15.86194099 3.14424815 12.73959449 0.10678617 0.09146067 -0.08724288 Na 15.89060663 0.05146818 15.97846704 0.03889198 -0.04419851 0.03702141 Na 12.77631276 3.22686705 15.91984039 -0.09799190 0.07322913 0.10045907 Na 0.01737366 6.37470156 12.69057933 -0.07344401 0.01880528 -0.07126933 Na 3.13869353 9.51693013 12.76952902 0.15624368 -0.00276343 -0.14889050 Na 3.21056648 6.32168371 15.89898829 0.07685247 0.03050738 0.06934445 Na 0.06092536 9.55001040 15.86557084 -0.07528657 -0.03288919 0.07991134 Na 6.31859249 6.39682798 12.69065012 0.06422851 0.00841993 -0.11089117 Na 9.57097972 9.53713385 12.72250725 -0.04267077 -0.03105137 -0.13796754 Na 9.57397373 6.39674341 15.94834451 -0.04277040 0.00028676 0.03656817 Na 6.36726183 9.54935365 15.87421004 0.01233841 -0.01821090 0.04878405 Na 12.68637270 6.32215554 12.78028537 -0.09524386 0.03711072 -0.12804265 Na 15.86011654 9.54212750 12.67653307 0.07707764 -0.01687370 -0.05292390 Na 15.97230234 6.36148658 15.91231092 0.05388922 0.02207526 0.04312363 Na 12.75353903 9.55377821 15.87614692 -0.06940545 -0.01795411 0.07552630 Na 0.03250612 12.67990130 12.74220357 -0.09598934 -0.03232780 -0.09341255 Na 3.23467738 15.95370921 12.67367216 0.06119077 0.08148865 -0.05915188 Na 3.12520987 12.72850162 15.87174914 0.11205029 -0.05892598 0.09435876 Na 0.06281586 15.95888388 15.97692236 -0.03153720 0.03305594 0.01911320 Na 6.37427533 12.74901056 12.75505241 0.02084126 -0.11828396 -0.12676876 Na 9.52946929 15.95564624 12.76364911 -0.02421123 0.06019126 -0.09159752 Na 9.56603514 12.68908137 15.91152514 -0.03469340 -0.06825234 0.07239175 Na 6.34691141 15.97774356 15.97295238 0.01166000 0.03112230 0.04669181 Na 12.69174053 12.76768712 12.76700819 -0.09615420 -0.10998803 -0.11422369 Na 15.85660286 15.91087041 12.73472158 0.06644332 0.07577123 -0.06148356 Na 15.95411422 12.76701802 15.92327186 0.06351525 -0.07070424 0.05829340 Na 12.70974791 15.90620365 15.96930216 -0.05733189 0.06742661 0.06973945