108 Lattice="22.99823280114342 0.0 0.0 0.0 22.99823280114342 0.0 0.0 0.0 22.99823280114342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.24740608513484 stress="-5.973752414209617e-05 -2.5470947988425608e-05 2.7509889407849273e-06 -2.5470947988425608e-05 -6.322699225438084e-05 -1.7573482968503382e-05 2.7509889407849273e-06 -1.7573482968503382e-05 -6.486642992379108e-05" free_energy=-44.24740608513484 pbc="F F F" K 0.03917755 0.00926532 0.04823948 -0.03631607 -0.03955539 -0.03713087 K 3.76496279 3.82846176 0.05250795 0.08444554 0.07823761 -0.06834523 K 3.85847761 0.01059672 3.78792829 0.05183671 -0.06901246 0.07241877 K 0.07454288 3.78096926 3.77705765 -0.07603628 0.07233216 0.07758192 K 7.60005280 0.00325140 0.06061718 0.02257356 -0.03174350 -0.03520389 K 11.50226542 3.77707764 0.06252423 -0.02064786 0.06679394 -0.05105267 K 11.56915776 0.00701422 3.88992141 -0.03111183 -0.05567999 0.05616579 K 7.69318118 3.89259489 3.90654235 0.01350650 0.07362602 0.05221256 K 15.33671087 0.03625685 0.03425524 -0.03113484 -0.05380762 -0.04986177 K 19.20509915 3.80916538 0.00814392 0.04028600 0.04480951 -0.04305804 K 19.18530158 0.05016715 3.89968802 0.04087024 -0.05480097 0.02921801 K 15.27970277 3.81038560 3.82301668 -0.04852167 0.07591208 0.07347867 K 0.03696409 7.76730836 0.01723038 -0.04466763 -0.00823619 -0.04842171 K 3.79656142 11.56912517 0.04958138 0.07562536 -0.01172778 -0.05515891 K 3.76532606 7.75259545 3.84024824 0.11149566 -0.00518415 0.07098017 K 0.02200561 11.42526861 3.82537767 -0.06142457 0.02985438 0.06094793 K 7.81136110 7.76226609 0.06343685 -0.01574130 -0.00600956 -0.02716464 K 11.55336005 11.56920403 0.02865166 -0.02101509 -0.01914432 -0.03245636 K 11.57411610 7.66082641 3.89537350 -0.03469968 0.02298386 0.08097411 K 7.68203990 11.52642546 3.82856700 0.01490813 -0.02952963 0.09753730 K 15.32836995 7.71154983 0.01910012 -0.06253082 -0.00947219 -0.05750339 K 19.21409024 11.41662961 0.05919110 0.04130501 0.00934899 -0.04285819 K 19.09516155 7.65202424 3.82728697 0.05644283 -0.00545925 0.06560903 K 15.37839406 11.43806381 3.79848247 -0.08950612 0.00634702 0.09525382 K 0.01536282 15.39852142 0.06778745 -0.05702353 -0.05404354 -0.04730887 K 3.79993377 19.09537045 0.04273992 0.04454978 0.05662203 -0.05383207 K 3.86501405 15.33883748 3.88413865 0.06604584 -0.07758807 0.06984404 K 0.00484119 19.12858928 3.85542979 -0.05393033 0.05195526 0.04397846 K 7.68378282 15.37460910 0.06424035 0.00852595 -0.06900429 -0.04760693 K 11.45407035 19.10976105 0.03350630 0.00762723 0.03937748 -0.03165443 K 11.54178583 15.26150826 3.89643555 -0.01129071 -0.06459285 0.06215946 K 7.64510863 19.22623177 3.80071009 0.01203092 0.04616954 0.05975243 K 15.30269186 15.29718098 0.00249311 -0.03165936 -0.04069549 -0.05520934 K 19.19685128 19.12634302 0.07640485 0.02289652 0.02071294 -0.02442603 K 19.13141768 15.29097422 3.90773635 0.05797276 -0.05095276 0.03725643 K 15.36553343 19.12776056 3.89220534 -0.06394903 0.05941642 0.03683526 K 0.03133104 0.01255137 7.70812299 -0.03302183 -0.03387558 0.00042035 K 3.87923144 3.85505419 7.59833758 0.05022442 0.08138698 0.03296824 K 3.85968535 0.02267235 11.49076926 0.05656961 -0.05125289 -0.01417266 K 0.00408882 3.84069751 11.50507038 -0.04332834 0.06302998 -0.02839401 K 7.61725174 0.02185571 7.67633001 0.02619807 -0.03716257 0.00653886 K 11.54434353 3.79001157 7.68335679 -0.03080104 0.09389444 0.01992918 K 11.53889234 0.00970864 11.50922416 -0.01667456 -0.04436476 -0.01379636 K 7.68275126 3.76374018 11.51125585 0.01423748 0.10414278 -0.03045638 K 15.34921041 0.03406063 7.75834392 -0.05034069 -0.05199650 0.00371773 K 19.19129395 3.76425404 7.63315845 0.03974398 0.07571191 0.02465195 K 19.16560224 0.02502591 11.56982573 0.03587300 -0.03915763 -0.01410736 K 15.28840737 3.86825397 11.52631448 -0.05811061 0.07575102 -0.01915989 K 0.01684390 7.79867780 7.65745619 -0.03177511 -0.02570346 0.02232108 K 3.80782129 11.55506051 7.65106312 0.11727148 -0.02074402 0.02717647 K 3.80572272 7.64304441 11.56442789 0.09296676 0.01688894 -0.03912923 K 0.06881458 11.55233245 11.47721608 -0.03919631 -0.02432894 0.01245409 K 7.61824377 7.60919027 7.70094824 0.02731195 0.04432848 0.01973898 K 11.50357627 11.49132385 7.67219273 -0.01997867 -0.02873680 0.02476412 K 11.47146472 7.63121622 11.50971860 -0.01641951 0.03314459 -0.02581155 K 7.66122408 11.52818365 11.51594483 0.01750920 -0.01818732 -0.03674882 K 15.33620084 7.62758245 7.64389059 -0.07668514 0.02180078 0.03959404 K 19.13188469 11.49521932 7.63524232 0.02654787 -0.02024003 0.02698030 K 19.22513903 7.63624778 11.50111002 0.02155745 0.01682884 -0.02016290 K 15.27705301 11.52121539 11.51633776 -0.07244559 -0.02810400 -0.02897476 K 0.03868373 15.34033765 7.72776717 -0.06131788 -0.06860754 -0.01791144 K 3.80541882 19.13111134 7.61697723 0.08010934 0.05189987 0.01813217 K 3.77122527 15.35341583 11.51180205 0.11166862 -0.07784409 -0.01190798 K 0.07316230 19.12546117 11.39108065 -0.04503485 0.05082097 0.01631743 K 7.76415482 15.38456153 7.61539074 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