108 Lattice="22.898395520554192 0.0 0.0 0.0 22.898395520554192 0.0 0.0 0.0 22.898395520554192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.195614347535 stress="-6.850691375280443e-05 -1.3181488552539512e-05 -1.0469053182387667e-05 -1.3181488552539512e-05 -6.919225159717678e-05 1.5966960225206416e-06 -1.0469053182387667e-05 1.5966960225206416e-06 -6.996995147599141e-05" free_energy=-46.195614347535 pbc="F F F" K 0.01137409 0.00324575 0.03216187 -0.02350901 -0.01874557 -0.02404113 K 3.82924608 3.88569027 0.01459039 0.03954780 0.03912556 -0.06192911 K 3.74070818 0.06885043 3.88583074 0.07667737 -0.06555588 0.03925948 K 0.04698825 3.87405800 3.87876934 -0.06702044 0.05531647 0.04201311 K 7.64099165 0.06376345 0.05492283 -0.00230061 -0.04109553 -0.03301186 K 11.48066595 3.76996911 0.02225199 -0.02881597 0.08115810 -0.05322673 K 11.51175872 0.04605920 3.77397782 -0.03082630 -0.06622931 0.05587598 K 7.57684606 3.86110957 3.86517061 0.01828783 0.08156894 0.07984606 K 15.32954221 0.05219842 0.05546509 -0.04748892 -0.06804085 -0.06581256 K 19.06103541 3.76527902 0.06932312 0.05781382 0.06046431 -0.05890563 K 19.14187669 0.01581031 3.74946625 0.04852700 -0.05382970 0.06316982 K 15.19426037 3.77365157 3.78216887 -0.04641112 0.10369345 0.09395248 K 0.01693588 7.73585406 0.07412266 -0.05951716 -0.00998524 -0.04537898 K 3.74776075 11.38004266 0.05102179 0.07771554 0.02554547 -0.06459410 K 3.78226977 7.73896162 3.76870300 0.09185485 -0.01499540 0.12748207 K 0.05825983 11.51693536 3.87381895 -0.05893010 -0.01296203 0.06010554 K 7.58013370 7.60337517 0.01942264 0.03720723 0.01320735 -0.03806648 K 11.46966255 11.38762917 0.01857666 -0.01700173 0.00352305 -0.02367725 K 11.43929372 7.68140345 3.86336893 -0.01420542 0.00020780 0.06724057 K 7.57769667 11.38758772 3.79670040 0.03143749 0.01359235 0.08670239 K 15.25628605 7.59610360 0.06718915 -0.05813011 0.01533922 -0.04690031 K 19.06443529 11.38638211 0.01435599 0.03449560 -0.00049570 -0.04300025 K 19.12371224 7.63523831 3.80383285 0.04502881 -0.00213164 0.06452343 K 15.32421947 11.46107505 3.88426593 -0.09108626 -0.01417876 0.05020683 K 0.02249190 15.30124248 0.00834058 -0.04682988 -0.05387281 -0.05161731 K 3.75921067 19.10665481 0.05852113 0.05650054 0.05004197 -0.05709015 K 3.84408574 15.28092333 3.88629542 0.08540953 -0.09000969 0.04727715 K 0.06971467 19.02899192 3.77841871 -0.06758215 0.06046587 0.05094978 K 7.59755440 15.29580143 0.00328831 0.01043343 -0.07359337 -0.03198154 K 11.40730276 19.01443339 0.00704001 -0.00884069 0.04457833 -0.03392663 K 11.52374234 15.30278354 3.85109055 -0.05050402 -0.09259606 0.06554878 K 7.56953222 19.15316202 3.87992361 0.02620621 0.04109032 0.04129594 K 15.27219492 15.28989346 0.05848965 -0.05164856 -0.06829937 -0.07269277 K 19.14629766 19.05510206 0.02260739 0.02761022 0.02680713 -0.02861690 K 19.09699466 15.24449470 3.79508201 0.07425634 -0.05067243 0.04791860 K 15.31096718 19.04971283 3.78611618 -0.05627918 0.08108863 0.05471332 K 0.06752396 0.01977656 7.64536900 -0.06413079 -0.04735108 0.00727938 K 3.77210555 3.78924474 7.73847327 0.11431705 0.11805919 -0.00363416 K 3.77334071 0.04851621 11.38948828 0.09308723 -0.06156074 0.00568124 K 0.07151724 3.76916816 11.51627779 -0.06287201 0.08566171 -0.02222853 K 7.74538835 0.01935268 7.57200749 -0.01075068 -0.03178968 0.02225662 K 11.49021784 3.74593874 7.58063809 -0.02343738 0.12295817 0.03480498 K 11.40161643 0.04038743 11.46114587 -0.00259645 -0.04009278 -0.01403023 K 7.64049372 3.89122092 11.48281456 0.00947294 0.08385342 -0.03486666 K 15.22276086 0.03732966 7.59232267 -0.03774185 -0.06504300 0.02200773 K 19.03013958 3.79879986 7.61410127 0.03844130 0.06812521 0.00372986 K 19.14377451 0.07545424 11.46256084 0.03225782 -0.04857766 -0.01582359 K 15.24467871 3.75952359 11.44041779 -0.08157262 0.10080535 -0.03204139 K 0.06357388 7.66713362 7.64752808 -0.03344244 0.01168278 0.02169557 K 3.84844732 11.48964438 7.74223094 0.09618327 -0.02998782 -0.00030460 K 3.81578542 7.71644055 11.49146388 0.09917169 -0.00682590 -0.02909766 K 0.04133526 11.49454678 11.48141349 -0.04649980 -0.02132257 -0.02041745 K 7.75157173 7.67262263 7.60926325 -0.01716512 0.01049914 0.03903191 K 11.46626303 11.50732142 7.56897614 -0.02695783 -0.01666547 0.04528619 K 11.45742485 7.63351710 11.46923462 -0.01888012 0.02431455 -0.03236992 K 7.61204830 11.51864438 11.51684607 0.04049463 -0.03424725 -0.04282913 K 15.25445193 7.75227425 7.55960703 -0.08117911 -0.01718180 0.04647529 K 19.14133818 11.48348434 7.55931283 0.03344418 -0.01278967 0.03510152 K 19.15672972 7.64552686 11.39114418 0.01714795 0.01570772 -0.01366751 K 15.28856578 11.48604392 11.49127572 -0.08942690 -0.02591991 -0.03950625 K 0.05112354 15.25319286 7.56677102 -0.05814371 -0.05285363 0.03844090 K 3.79205021 19.05885613 7.58931065 0.06400637 0.05323045 0.03651349 K 3.79686805 15.26945206 11.50947997 0.07789377 -0.05952548 -0.03078071 K 0.01287370 19.14679045 11.40252739 -0.03212777 0.02556438 -0.00048633 K 7.62938440 15.26531616 7.59192798 0.02309970 -0.09057312 0.02400025 K 11.42810443 19.13845211 7.58218843 -0.00930350 0.03111458 0.01686216 K 11.47496241 15.28423869 11.37976561 -0.02090538 -0.09280481 -0.02331495 K 7.63497377 19.01419447 11.44426741 0.01014722 0.04025031 -0.02018343 K 15.31267478 15.31140485 7.56090804 -0.08284243 -0.08706189 0.04171446 K 19.10571250 19.05873129 7.61104922 0.03958521 0.04013449 0.01369785 K 19.07107705 15.26687540 11.47083665 0.04824112 -0.05766122 -0.01535933 K 15.21192726 19.07751175 11.41660297 -0.04274338 0.05271895 -0.01482480 K 0.03225293 0.07314110 15.25388335 -0.05150432 -0.06310492 -0.03693066 K 3.82289420 3.84106646 15.32831292 0.07955665 0.06617337 -0.09887736 K 3.75568194 0.04097342 19.13413348 0.05861991 -0.05889898 0.04433405 K 0.05449064 3.78265271 19.08986185 -0.06293905 0.05401179 0.05582178 K 7.64152970 0.05478488 15.21412354 -0.01146819 -0.05854984 -0.05273667 K 11.44158982 3.75984037 15.27621254 -0.01124696 0.10086365 -0.08664929 K 11.45617985 0.02141894 19.01281690 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19.12133404 0.03080515 -0.04447519 0.04208761 K 15.19257205 19.13121713 19.03815552 -0.03141297 0.04162723 0.05384371