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0.89268090 0.82991870 0.63967463 0.63164016 0.30612310 0.72868521 0.63164016 0.19387690 0.36032537 0.36835984 0.69387690 0.27131479 0.36835984 0.80612310 0.40777433 0.09315450 0.31424364 0.49907118 0.09315450 0.18575636 0.59222567 0.90684550 0.68575636 0.50092882 0.90684550 0.81424364 -0.00686561 0.38266958 0.25537546 0.62419603 0.38266958 0.24462454 0.00686561 0.61733042 0.74462454 0.37580397 0.61733042 0.75537546 0.06633193 0.50386618 0.14692978 0.42980189 0.50386618 0.35307022 -0.06633193 0.49613382 0.85307022 0.57019811 0.49613382 0.64692978 0.72330173 0.20696905 0.14452210 0.06972923 0.20696905 0.35547790 0.27669827 0.79303095 0.85547790 0.93027077 0.79303095 0.64452210 M6_341_750_noD2_0.05_e4_normal 1 10.877622 0.000000 0.235813 5.438811 3.970857 0.117907 -3.472357 0.000000 25.603725 Mg S O H 4 4 40 48 Direct configuration= 3 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05980302 0.88039395 0.25000000 0.94019698 0.11960605 0.75000000 0.42147972 0.89567306 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0.85198350 0.91695044 0.82541740 0.64801650 M6_341_750_noD2_0.05_e4_normal 1 10.694717 0.000000 0.188029 5.347359 3.894289 0.094014 -3.519324 0.000000 25.275232 Mg S O H 4 4 40 48 Direct configuration= 4 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06002018 0.87995964 0.25000000 0.93997982 0.12004036 0.75000000 0.42167352 0.89517570 0.12254973 0.68315078 0.89517570 0.37745027 0.57832648 0.10482430 0.87745027 0.31684922 0.10482430 0.62254973 0.17615829 0.19331384 0.13643504 0.63052788 0.19331384 0.36356496 0.82384171 0.80668616 0.86356496 0.36947212 0.80668616 0.63643504 0.55070799 0.88182182 0.16760549 0.56747019 0.88182182 0.33239451 0.44929201 0.11817818 0.83239451 0.43252981 0.11817818 0.66760549 0.42197643 0.97850943 0.06741214 0.59951413 0.97850943 0.43258786 0.57802357 0.02149057 0.93258786 0.40048587 0.02149057 0.56741214 0.53765216 0.52006846 0.11913415 0.94227938 0.52006846 0.38086585 0.46234784 0.47993154 0.88086585 0.05772062 0.47993154 0.61913415 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0.02874278 0.40359318 0.26099851 0.56766404 0.40359318 0.23900149 -0.02874278 0.59640682 0.73900149 0.43233596 0.59640682 0.76099851 0.03934157 0.57179851 0.15285209 0.38885992 0.57179851 0.34714791 -0.03934157 0.42820149 0.84714791 0.61114008 0.42820149 0.65285209 0.75361374 0.15552028 0.15005535 0.09086598 0.15552028 0.34994465 0.24638626 0.84447972 0.84994465 0.90913402 0.84447972 0.65005535 M6_341_750_noD2_0.05_e4_normal 1 10.334859 0.000000 0.094014 5.167429 3.743644 0.047007 -3.611730 0.000000 24.628932 Mg S O H 4 4 40 48 Direct configuration= 5 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06045584 0.87908833 0.25000000 0.93954416 0.12091167 0.75000000 0.42206458 0.89417792 0.12279008 0.68375750 0.89417792 0.37720992 0.57793542 0.10582208 0.87720992 0.31624250 0.10582208 0.62279008 0.17860612 0.19047994 0.13622898 0.63091394 0.19047994 0.36377102 0.82139388 0.80952006 0.86377102 0.36908606 0.80952006 0.63622898 0.54919727 0.88212007 0.16709092 0.56868265 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0.11463068 0.09738793 0.34378123 0.21201861 0.90261207 0.84378123 0.88536932 0.90261207 0.65621877 M6_341_750_noD2_0.05_e4_normal 1 10.064965 0.000000 0.023504 5.032482 3.630661 0.011752 -3.681035 0.000000 24.144208 Mg S O H 4 4 40 48 Direct configuration= 7 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06079805 0.87840390 0.25000000 0.93920195 0.12159610 0.75000000 0.42237601 0.89339414 0.12297552 0.68422985 0.89339414 0.37702448 0.57762399 0.10660586 0.87702448 0.31577015 0.10660586 0.62297552 0.18052185 0.18825387 0.13607306 0.63122428 0.18825387 0.36392694 0.81947815 0.81174613 0.86392694 0.36877572 0.81174613 0.63607306 0.54800731 0.88235436 0.16668868 0.56963833 0.88235436 0.33331132 0.45199269 0.11764564 0.83331132 0.43036167 0.11764564 0.66668868 0.42172104 0.97760219 0.06815386 0.60067677 0.97760219 0.43184614 0.57827896 0.02239781 0.93184614 0.39932323 0.02239781 0.56815386 0.53549636 0.52738442 0.11913633 0.93711922 0.52738442 0.38086367 0.46450364 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0.73116353 0.70162738 0.55480582 0.73116353 0.79837262 0.07583029 0.43136255 0.26863541 0.49280716 0.43136255 0.23136459 -0.07583029 0.56863745 0.73136459 0.50719284 0.56863745 0.76863541 0.00367126 0.66195691 0.16060099 0.33437183 0.66195691 0.33939901 -0.00367126 0.33804309 0.83939901 0.66562817 0.33804309 0.66060099 0.79399945 0.08723852 0.15728152 0.11876203 0.08723852 0.34271848 0.20600055 0.91276148 0.84271848 0.88123797 0.91276148 0.65728152 M6_341_750_noD2_0.05_e4_normal 1 10.023292 0.000000 0.012616 5.011646 3.613216 0.006308 -3.691735 0.000000 24.069363 Mg S O H 4 4 40 48 Direct configuration= 8 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06085216 0.87829567 0.25000000 0.93914784 0.12170433 0.75000000 0.42242561 0.89327020 0.12300457 0.68430419 0.89327020 0.37699543 0.57757439 0.10672980 0.87699543 0.31569581 0.10672980 0.62300457 0.18082421 0.18790186 0.13604889 0.63127393 0.18790186 0.36395111 0.81917579 0.81209814 0.86395111 0.36872607 0.81209814 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0.49828341 0.73537294 0.19975604 0.30475185 0.06487103 0.19975604 0.19524815 0.26462706 0.80024396 0.69524815 0.93512897 0.80024396 0.80475185 0.67980643 0.49597046 0.29686164 0.82422310 0.49597046 0.20313836 0.32019357 0.50402954 0.70313836 0.17577690 0.50402954 0.79686164 0.28112618 0.27580640 0.29775015 0.44306742 0.27580640 0.20224985 0.71887382 0.72419360 0.70224985 0.55693258 0.72419360 0.79775015 0.07909633 0.43329437 0.26917665 0.48760930 0.43329437 0.23082335 -0.07909633 0.56670563 0.73082335 0.51239070 0.56670563 0.76917665 0.00119843 0.66822893 0.16113371 0.33057265 0.66822893 0.33886629 -0.00119843 0.33177107 0.83886629 0.66942735 0.33177107 0.66113371 0.79681789 0.08248839 0.15777752 0.12069372 0.08248839 0.34222248 0.20318211 0.91751161 0.84222248 0.87930628 0.91751161 0.65777752 M6_341_750_noD2_0.05_e4_normal 1 10.037505 0.000000 0.016330 5.018752 3.619166 0.008165 -3.688086 0.000000 24.094890 Mg S O H 4 4 40 48 Direct configuration= 9 0.00000000 -0.00000000 -0.00000000 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0.66812503 0.33392059 0.66095135 0.79585167 0.08411633 0.15760776 0.12003200 0.08411633 0.34239224 0.20414833 0.91588367 0.84239224 0.87996800 0.91588367 0.65760776 M6_341_750_noD2_0.05_e4_normal 1 10.035826 0.000000 0.015891 5.017913 3.618463 0.007946 -3.688517 0.000000 24.091875 Mg S O H 4 4 40 48 Direct configuration= 10 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06083581 0.87832839 0.25000000 0.93916419 0.12167161 0.75000000 0.42241059 0.89330767 0.12299581 0.68428174 0.89330767 0.37700419 0.57758941 0.10669233 0.87700419 0.31571826 0.10669233 0.62299581 0.18073284 0.18800827 0.13605616 0.63125889 0.18800827 0.36394384 0.81926716 0.81199173 0.86394384 0.36874111 0.81199173 0.63605616 0.54787586 0.88238021 0.16664441 0.56974394 0.88238021 0.33335559 0.45212414 0.11761979 0.83335559 0.43025606 0.11761979 0.66664441 0.42170957 0.97755816 0.06818912 0.60073227 0.97755816 0.43181088 0.57829043 0.02244184 0.93181088 0.39926773 0.02244184 0.56818912 0.53539137 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0.61795340 0.92271136 0.34037226 0.61795340 0.57728864 0.72578257 0.63376403 0.05640688 0.64045340 0.63376403 0.44359312 0.27421743 0.36623597 0.94359312 0.35954660 0.36623597 0.55640688 0.28348152 0.42356788 0.06775561 0.29295060 0.42356788 0.43224439 0.71651848 0.57643212 0.93224439 0.70704940 0.57643212 0.56775561 0.30961054 0.61672838 0.08854911 0.07366108 0.61672838 0.41145089 0.69038946 0.38327162 0.91145089 0.92633892 0.38327162 0.58854911 0.66892542 0.26570098 0.04825437 0.06537360 0.26570098 0.45174563 0.33107458 0.73429902 0.95174563 0.93462640 0.73429902 0.54825437 0.70443362 0.05828214 -0.00194327 0.23728424 0.05828214 0.50194327 0.29556638 0.94171786 0.00194327 0.76271576 0.94171786 0.49805673 0.73528349 0.19868971 0.30502995 0.06602679 0.19868971 0.19497005 0.26471651 0.80131029 0.69497005 0.93397321 0.80131029 0.80502995 0.67934465 0.49753551 0.29696786 0.82311984 0.49753551 0.20303214 0.32065535 0.50246449 0.70303214 0.17688016 0.50246449 0.79696786 0.28259050 0.27369937 0.29793818 0.44371013 0.27369937 0.20206182 0.71740950 0.72630063 0.70206182 0.55628987 0.72630063 0.79793818 0.07810929 0.43271038 0.26901272 0.48918033 0.43271038 0.23098728 -0.07810929 0.56728962 0.73098728 0.51081967 0.56728962 0.76901272 0.00194570 0.66633288 0.16097286 0.33172141 0.66633288 0.33902714 -0.00194570 0.33366712 0.83902714 0.66827859 0.33366712 0.66097286 0.79596559 0.08392437 0.15762778 0.12011004 0.08392437 0.34237222 0.20403441 0.91607563 0.84237222 0.87988996 0.91607563 0.65762778 M6_341_750_noD2_0.05_e4_normal 1 10.151315 0.000000 0.025214 5.075658 3.662334 0.012607 -3.709152 0.000000 24.451855 Mg S O H 4 4 40 48 Direct configuration= 11 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05583889 0.88832221 0.25000000 0.94416111 0.11167779 0.75000000 0.42283039 0.89167447 0.12366506 0.68549514 0.89167447 0.37633494 0.57716961 0.10832553 0.87633494 0.31450486 0.10832553 0.62366506 0.17802014 0.19157427 0.13640818 0.63040559 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0.05433737 0.50289320 0.29432373 0.94566263 0.00289320 0.76001364 0.94566263 0.49710680 0.73564815 0.18837844 0.30700811 0.07597341 0.18837844 0.19299189 0.26435185 0.81162156 0.69299189 0.92402659 0.81162156 0.80700811 0.67457300 0.51657657 0.29801575 0.80885044 0.51657657 0.20198425 0.32542700 0.48342343 0.70198425 0.19114956 0.48342343 0.79801575 0.28865958 0.27250035 0.29900698 0.43884006 0.27250035 0.20099302 0.71134042 0.72749965 0.70099302 0.56115994 0.72749965 0.79900698 0.07554646 0.44793736 0.26900776 0.47651618 0.44793736 0.23099224 -0.07554646 0.55206264 0.73099224 0.52348382 0.55206264 0.76900776 0.00685434 0.65608335 0.16065965 0.33706231 0.65608335 0.33934035 -0.00685434 0.34391665 0.83934035 0.66293769 0.34391665 0.66065965 0.78410556 0.10527302 0.15583611 0.11062141 0.10527302 0.34416389 0.21589444 0.89472698 0.84416389 0.88937859 0.89472698 0.65583611 M6_341_750_noD2_0.05_e4_normal 1 10.083946 0.000000 0.019776 5.041973 3.636742 0.009888 -3.697115 0.000000 24.241865 Mg S O H 4 4 40 48 Direct configuration= 12 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05871887 0.88256226 0.25000000 0.94128113 0.11743774 0.75000000 0.42258985 0.89261577 0.12328032 0.68479438 0.89261577 0.37671968 0.57741015 0.10738423 0.87671968 0.31520562 0.10738423 0.62328032 0.17958455 0.18951901 0.13620566 0.63089645 0.18951901 0.36379434 0.82041545 0.81048099 0.86379434 0.36910355 0.81048099 0.63620566 0.54857562 0.88205178 0.16679290 0.56937260 0.88205178 0.33320710 0.45142438 0.11794822 0.83320710 0.43062740 0.11794822 0.66679290 0.42207964 0.97837471 0.06778431 0.59954565 0.97837471 0.43221569 0.57792036 0.02162529 0.93221569 0.40045435 0.02162529 0.56778431 0.53543238 0.52711213 0.11909008 0.93745550 0.52711213 0.38090992 0.46456762 0.47288787 0.88090992 0.06254450 0.47288787 0.61909008 0.87736577 0.41807824 0.04398317 0.70455599 0.41807824 0.45601683 0.12263423 0.58192176 0.95601683 0.29544401 0.58192176 0.54398317 0.19744635 0.67135992 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0.93266938 0.70717001 0.57347847 0.56733062 0.31106019 0.61946767 0.08908920 0.06947214 0.61946767 0.41091080 0.68893981 0.38053233 0.91091080 0.93052786 0.38053233 0.58908920 0.66622416 0.27135494 0.04938466 0.06242090 0.27135494 0.45061534 0.33377584 0.72864506 0.95061534 0.93757910 0.72864506 0.54938466 0.70495841 0.05661094 -0.00234738 0.23843065 0.05661094 0.50234738 0.29504159 0.94338906 0.00234738 0.76156935 0.94338906 0.49765262 0.73544315 0.19432135 0.30587013 0.07023550 0.19432135 0.19412987 0.26455685 0.80567865 0.69412987 0.92976450 0.80567865 0.80587013 0.67732389 0.50560224 0.29741449 0.81707387 0.50560224 0.20258551 0.32267611 0.49439776 0.70258551 0.18292613 0.49439776 0.79741449 0.28516226 0.27319141 0.29839386 0.44164634 0.27319141 0.20160614 0.71483774 0.72680859 0.70160614 0.55835366 0.72680859 0.79839386 0.07702216 0.43916127 0.26901170 0.48381656 0.43916127 0.23098830 -0.07702216 0.56083873 0.73098830 0.51618344 0.56083873 0.76901170 0.00402469 0.66199068 0.16083962 0.33398463 0.66199068 0.33916038 -0.00402469 0.33800932 0.83916038 0.66601537 0.33800932 0.66083962 0.79093793 0.09296870 0.15686562 0.11609337 0.09296870 0.34313438 0.20906207 0.90703130 0.84313438 0.88390663 0.90703130 0.65686562 M6_341_750_noD2_0.05_e4_normal 1 10.175957 0.000000 0.030787 5.087978 3.659816 0.015393 -3.704597 0.000000 24.353288 Mg S O H 4 4 40 48 Direct configuration= 13 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05693237 0.88613527 0.25000000 0.94306763 0.11386473 0.75000000 0.42289935 0.89451704 0.12286037 0.68258362 0.89451704 0.37713963 0.57710065 0.10548296 0.87713963 0.31741638 0.10548296 0.62286037 0.17967785 0.18915530 0.13642674 0.63116685 0.18915530 0.36357326 0.82032215 0.81084470 0.86357326 0.36883315 0.81084470 0.63642674 0.54862974 0.88101498 0.16670575 0.57035528 0.88101498 0.33329425 0.45137026 0.11898502 0.83329425 0.42964472 0.11898502 0.66670575 0.42273346 0.97777443 0.06839721 0.59949211 0.97777443 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0.68090935 -0.02971794 0.36793620 0.07795423 0.66178174 0.36793620 0.42204577 0.02971794 0.63206380 0.92204577 0.33821826 0.63206380 0.57795423 0.71708108 0.64012043 0.05479064 0.64279849 0.64012043 0.44520936 0.28291892 0.35987957 0.94520936 0.35720151 0.35987957 0.55479064 0.27766364 0.42407532 0.06650198 0.29826104 0.42407532 0.43349802 0.72233636 0.57592468 0.93349802 0.70173896 0.57592468 0.56650198 0.30988512 0.62666334 0.08933026 0.06345154 0.62666334 0.41066974 0.69011488 0.37333666 0.91066974 0.93654846 0.37333666 0.58933026 0.66788760 0.27073800 0.04984070 0.06137441 0.27073800 0.45015930 0.33211240 0.72926200 0.95015930 0.93862559 0.72926200 0.54984070 0.70531042 0.05309499 -0.00335779 0.24159459 0.05309499 0.50335779 0.29468958 0.94690501 0.00335779 0.75840541 0.94690501 0.49664221 0.73642646 0.19083400 0.30582309 0.07273954 0.19083400 0.19417691 0.26357354 0.80916600 0.69417691 0.92726046 0.80916600 0.80582309 0.67781937 0.50817355 0.29709261 0.81400708 0.50817355 0.20290739 0.32218063 0.49182645 0.70290739 0.18599292 0.49182645 0.79709261 0.28986906 0.27234476 0.29930110 0.43778619 0.27234476 0.20069890 0.71013094 0.72765524 0.70069890 0.56221381 0.72765524 0.79930110 0.07056279 0.44567432 0.26807247 0.48376289 0.44567432 0.23192753 -0.07056279 0.55432568 0.73192753 0.51623711 0.55432568 0.76807247 0.00752221 0.65538749 0.16080980 0.33709030 0.65538749 0.33919020 -0.00752221 0.34461251 0.83919020 0.66290970 0.34461251 0.66080980 0.79023612 0.09640938 0.15727172 0.11335450 0.09640938 0.34272828 0.20976388 0.90359062 0.84272828 0.88664550 0.90359062 0.65727172 M6_341_750_noD2_0.05_e4_normal 1 10.159756 0.000000 0.028848 5.079878 3.655753 0.014424 -3.703280 0.000000 24.333669 Mg S O H 4 4 40 48 Direct configuration= 14 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05724495 0.88551011 0.25000000 0.94275505 0.11448989 0.75000000 0.42284577 0.89418438 0.12293407 0.68296986 0.89418438 0.37706593 0.57715423 0.10581562 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M6_341_750_noD2_0.05_e4_normal 1 10.199786 0.000000 0.026667 5.099893 3.661014 0.013334 -3.723275 0.000000 24.397771 Mg S O H 4 4 40 48 Direct configuration= 15 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05744559 0.88510881 0.25000000 0.94255441 0.11489119 0.75000000 0.42294066 0.89191344 0.12364627 0.68514591 0.89191344 0.37635373 0.57705934 0.10808656 0.87635373 0.31485409 0.10808656 0.62364627 0.18349248 0.18491849 0.13623338 0.63158903 0.18491849 0.36376662 0.81650752 0.81508151 0.86376662 0.36841097 0.81508151 0.63623338 0.54712747 0.88101272 0.16622797 0.57185981 0.88101272 0.33377203 0.45287253 0.11898728 0.83377203 0.42814019 0.11898728 0.66622797 0.42270328 0.97809851 0.06846139 0.59919822 0.97809851 0.43153861 0.57729672 0.02190149 0.93153861 0.40080178 0.02190149 0.56846139 0.53248814 0.53480432 0.11892146 0.93270754 0.53480432 0.38107854 0.46751186 0.46519568 0.88107854 0.06729246 0.46519568 0.61892146 0.87458499 0.43026942 0.04601443 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0.48881752 0.44389005 0.23260298 -0.06729243 0.55610995 0.73260298 0.51118248 0.55610995 0.76739702 0.00778605 0.65471972 0.16062991 0.33749423 0.65471972 0.33937009 -0.00778605 0.34528028 0.83937009 0.66250577 0.34528028 0.66062991 0.78909038 0.09876640 0.15701260 0.11214322 0.09876640 0.34298740 0.21090962 0.90123360 0.84298740 0.88785678 0.90123360 0.65701260 M6_341_750_noD2_0.05_e4_normal 1 10.177058 0.000000 0.027905 5.088529 3.658027 0.013953 -3.711923 0.000000 24.361376 Mg S O H 4 4 40 48 Direct configuration= 16 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05733184 0.88533633 0.25000000 0.94266816 0.11466367 0.75000000 0.42288501 0.89320095 0.12324302 0.68391405 0.89320095 0.37675698 0.57711499 0.10679905 0.87675698 0.31608595 0.10679905 0.62324302 0.18132294 0.18735663 0.13632083 0.63132043 0.18735663 0.36367917 0.81867706 0.81264337 0.86367917 0.36867957 0.81264337 0.63632083 0.54797174 0.88111685 0.16650724 0.57091141 0.88111685 0.33349276 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0.91787603 0.88316597 0.18100721 0.19895800 0.88316597 0.31899279 0.08212397 0.11683403 0.81899279 0.80104200 0.11683403 0.68100721 -0.02917625 0.36780537 0.07823092 0.66137088 0.36780537 0.42176908 0.02917625 0.63219463 0.92176908 0.33862912 0.63219463 0.57823092 0.71655552 0.64079287 0.05487217 0.64265161 0.64079287 0.44512783 0.28344448 0.35920713 0.94512783 0.35734839 0.35920713 0.55487217 0.27827225 0.42225152 0.06653935 0.29947623 0.42225152 0.43346065 0.72172775 0.57774848 0.93346065 0.70052377 0.57774848 0.56653935 0.31086869 0.62584603 0.08950265 0.06328528 0.62584603 0.41049735 0.68913131 0.37415397 0.91049735 0.93671472 0.37415397 0.58950265 0.66658791 0.27252001 0.05017307 0.06089208 0.27252001 0.44982693 0.33341209 0.72747999 0.94982693 0.93910792 0.72747999 0.55017307 0.70524149 0.05370445 -0.00321212 0.24105406 0.05370445 0.50321212 0.29475851 0.94629555 0.00321212 0.75894594 0.94629555 0.49678788 0.73619422 0.19122578 0.30592848 0.07258000 0.19122578 0.19407152 0.26380578 0.80877422 0.69407152 0.92742000 0.80877422 0.80592848 0.67807586 0.50733806 0.29709193 0.81458608 0.50733806 0.20290807 0.32192414 0.49266194 0.70290807 0.18541392 0.49266194 0.79709193 0.29103065 0.27033405 0.29948406 0.43863530 0.27033405 0.20051594 0.70896935 0.72966595 0.70051594 0.56136470 0.72966595 0.79948406 0.06978021 0.44425556 0.26787284 0.48596423 0.44425556 0.23212716 -0.06978021 0.55574444 0.73212716 0.51403577 0.55574444 0.76787284 0.00728963 0.65575334 0.16073475 0.33695704 0.65575334 0.33926525 -0.00728963 0.34424666 0.83926525 0.66304296 0.34424666 0.66073475 0.78981031 0.09708878 0.15711906 0.11310091 0.09708878 0.34288094 0.21018969 0.90291122 0.84288094 0.88689909 0.90291122 0.65711906 M6_341_750_noD2_0.05_e4_normal 1 10.175191 0.000000 0.018914 5.087595 3.654798 0.009457 -3.732778 0.000000 24.366372 Mg S O H 4 4 40 48 Direct configuration= 17 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05787840 0.88424319 0.25000000 0.94212160 0.11575681 0.75000000 0.42260828 0.89362896 0.12319747 0.68376277 0.89362896 0.37680253 0.57739172 0.10637104 0.87680253 0.31623723 0.10637104 0.62319747 0.18324441 0.18526028 0.13628458 0.63149531 0.18526028 0.36371542 0.81675559 0.81473972 0.86371542 0.36850469 0.81473972 0.63628458 0.54730106 0.88089197 0.16640671 0.57180697 0.88089197 0.33359329 0.45269894 0.11910803 0.83359329 0.42819303 0.11910803 0.66640671 0.42256747 0.97789397 0.06867931 0.59953856 0.97789397 0.43132069 0.57743253 0.02210603 0.93132069 0.40046144 0.02210603 0.56867931 0.53303666 0.53329410 0.11893387 0.93366924 0.53329410 0.38106613 0.46696334 0.46670590 0.88106613 0.06633076 0.46670590 0.61893387 0.87471698 0.42934320 0.04591371 0.69593982 0.42934320 0.45408629 0.12528302 0.57065680 0.95408629 0.30406018 0.57065680 0.54591371 0.20533333 0.66029674 0.06790900 0.13436993 0.66029674 0.43209100 0.79466667 0.33970326 0.93209100 0.86563007 0.33970326 0.56790900 0.76786810 0.09463062 0.02170709 0.13750128 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0.09763949 0.34310570 0.21048702 0.90236051 0.84310570 0.88715247 0.90236051 0.65689430 M6_341_750_noD2_0.05_e4_normal 1 10.175629 0.000000 0.021024 5.087814 3.655556 0.010512 -3.727883 0.000000 24.365199 Mg S O H 4 4 40 48 Direct configuration= 18 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05775002 0.88449996 0.25000000 0.94224998 0.11550004 0.75000000 0.42267329 0.89352842 0.12320817 0.68379829 0.89352842 0.37679183 0.57732671 0.10647158 0.87679183 0.31620171 0.10647158 0.62320817 0.18279321 0.18575269 0.13629301 0.63145410 0.18575269 0.36370699 0.81720679 0.81424731 0.86370699 0.36854590 0.81424731 0.63629301 0.54745854 0.88094479 0.16643037 0.57159667 0.88094479 0.33356963 0.45254146 0.11905521 0.83356963 0.42840333 0.11905521 0.66643037 0.42258807 0.97791284 0.06860539 0.59949909 0.97791284 0.43139461 0.57741193 0.02208716 0.93139461 0.40050091 0.02208716 0.56860539 0.53322805 0.53270031 0.11894632 0.93407164 0.53270031 0.38105368 0.46677195 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0.73102022 0.70028660 0.56094787 0.73102022 0.79971340 0.07018978 0.44390900 0.26788347 0.48590122 0.44390900 0.23211653 -0.07018978 0.55609100 0.73211653 0.51409878 0.55609100 0.76788347 0.00729990 0.65546730 0.16052242 0.33723280 0.65546730 0.33947758 -0.00729990 0.34453270 0.83947758 0.66276720 0.34453270 0.66052242 0.78958292 0.09751013 0.15694704 0.11290695 0.09751013 0.34305296 0.21041708 0.90248987 0.84305296 0.88709305 0.90248987 0.65694704 M6_341_750_noD2_0.05_e4_normal 1 10.173706 0.000000 0.005199 5.086853 3.650248 0.002599 -3.765078 0.000000 24.368375 Mg S O H 4 4 40 48 Direct configuration= 19 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05842391 0.88315218 0.25000000 0.94157609 0.11684782 0.75000000 0.42272560 0.89405040 0.12308902 0.68322399 0.89405040 0.37691098 0.57727440 0.10594960 0.87691098 0.31677601 0.10594960 0.62308902 0.18336083 0.18541412 0.13631077 0.63122505 0.18541412 0.36368923 0.81663917 0.81458588 0.86368923 0.36877495 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0.94455954 0.49680554 0.73494118 0.19343379 0.30653276 0.07162503 0.19343379 0.19346724 0.26505882 0.80656621 0.69346724 0.92837497 0.80656621 0.80653276 0.67764052 0.50894387 0.29757969 0.81341562 0.50894387 0.20242031 0.32235948 0.49105613 0.70242031 0.18658438 0.49105613 0.79757969 0.29141233 0.26957156 0.29985296 0.43901611 0.26957156 0.20014704 0.70858767 0.73042844 0.70014704 0.56098389 0.73042844 0.79985296 0.07069726 0.44262707 0.26782856 0.48667567 0.44262707 0.23217144 -0.07069726 0.55737293 0.73217144 0.51332433 0.55737293 0.76782856 0.00706046 0.65557393 0.16018549 0.33736561 0.65557393 0.33981451 -0.00706046 0.34442607 0.83981451 0.66263439 0.34442607 0.66018549 0.78990818 0.09699261 0.15676335 0.11309921 0.09699261 0.34323665 0.21009182 0.90300739 0.84323665 0.88690079 0.90300739 0.65676335 M6_341_750_noD2_0.05_e4_normal 1 10.172278 0.000000 -0.006553 5.086139 3.646306 -0.003276 -3.792699 0.000000 24.370733 Mg S O H 4 4 40 48 Direct configuration= 20 -0.00000000 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0.34434678 0.84006477 0.66253486 0.34434678 0.65993523 0.79014953 0.09660774 0.15662698 0.11324273 0.09660774 0.34337302 0.20985047 0.90339226 0.84337302 0.88675727 0.90339226 0.65662698 M6_341_750_noD2_0.05_e4_normal 1 10.173030 0.000000 -0.014679 5.086515 3.644256 -0.007340 -3.812444 0.000000 24.377829 Mg S O H 4 4 40 48 Direct configuration= 21 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05922533 0.88154934 0.25000000 0.94077467 0.11845066 0.75000000 0.42282493 0.89441176 0.12302586 0.68276331 0.89441176 0.37697414 0.57717507 0.10558824 0.87697414 0.31723669 0.10558824 0.62302586 0.18364755 0.18556278 0.13632714 0.63078968 0.18556278 0.36367286 0.81635245 0.81443722 0.86367286 0.36921032 0.81443722 0.63632714 0.54728827 0.88032515 0.16676732 0.57238658 0.88032515 0.33323268 0.45271173 0.11967485 0.83323268 0.42761342 0.11967485 0.66676732 0.42214608 0.97899542 0.06890146 0.59885850 0.97899542 0.43109854 0.57785392 0.02100458 0.93109854 0.40114150 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0.49010027 0.79794965 0.29111555 0.26967328 0.30007706 0.43921117 0.26967328 0.19992294 0.70888445 0.73032672 0.69992294 0.56078883 0.73032672 0.80007706 0.07137578 0.44090989 0.26775614 0.48771433 0.44090989 0.23224386 -0.07137578 0.55909011 0.73224386 0.51228567 0.55909011 0.76775614 0.00672347 0.65580648 0.15977380 0.33747005 0.65580648 0.34022620 -0.00672347 0.34419352 0.84022620 0.66252995 0.34419352 0.65977380 0.79022574 0.09651062 0.15651873 0.11326363 0.09651062 0.34348127 0.20977426 0.90348938 0.84348127 0.88673637 0.90348938 0.65651873 M6_341_750_noD2_0.05_e4_normal 1 10.175284 0.000000 -0.039058 5.087642 3.638106 -0.019529 -3.871679 0.000000 24.399118 Mg S O H 4 4 40 48 Direct configuration= 22 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06012663 0.87974674 0.25000000 0.93987337 0.12025326 0.75000000 0.42300802 0.89433122 0.12310132 0.68266076 0.89433122 0.37689868 0.57699198 0.10566878 0.87689868 0.31733924 0.10566878 0.62310132 0.18324177 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0.26749887 0.49105081 0.43518809 0.23250113 -0.07376109 0.56481191 0.73250113 0.50894919 0.56481191 0.76749887 0.00586363 0.65627963 0.15855430 0.33785674 0.65627963 0.34144570 -0.00586363 0.34372037 0.84144570 0.66214326 0.34372037 0.65855430 0.79068957 0.09606413 0.15572689 0.11324630 0.09606413 0.34427311 0.20931043 0.90393587 0.84427311 0.88675370 0.90393587 0.65572689 M6_341_750_noD2_0.05_e4_normal 1 10.173773 0.000000 -0.077723 5.086887 3.627376 -0.038861 -3.963797 0.000000 24.410203 Mg S O H 4 4 40 48 Direct configuration= 27 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06088409 0.87823182 0.25000000 0.93911591 0.12176818 0.75000000 0.42270353 0.89489180 0.12313779 0.68240466 0.89489180 0.37686221 0.57729647 0.10510820 0.87686221 0.31759534 0.10510820 0.62313779 0.18214983 0.18945771 0.13614810 0.62839246 0.18945771 0.36385190 0.81785017 0.81054229 0.86385190 0.37160754 0.81054229 0.63614810 0.54881914 0.87875064 0.16760485 0.57243022 0.87875064 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0.78157173 0.91516172 0.88212050 0.18022084 0.20271778 0.88212050 0.31977916 0.08483828 0.11787950 0.81977916 0.79728222 0.11787950 0.68022084 -0.03048866 0.37234879 0.07934741 0.65813987 0.37234879 0.42065259 0.03048866 0.62765121 0.92065259 0.34186013 0.62765121 0.57934741 0.71270971 0.64337343 0.05608432 0.64391686 0.64337343 0.44391568 0.28729029 0.35662657 0.94391568 0.35608314 0.35662657 0.55608432 0.27950934 0.41683588 0.06732269 0.30365478 0.41683588 0.43267731 0.72049066 0.58316412 0.93267731 0.69634522 0.58316412 0.56732269 0.31884118 0.61324127 0.09036033 0.06791756 0.61324127 0.40963967 0.68115882 0.38675873 0.90963967 0.93208244 0.38675873 0.59036033 0.66266655 0.26962354 0.05113562 0.06770991 0.26962354 0.44886438 0.33733345 0.73037646 0.94886438 0.93229009 0.73037646 0.55113562 0.69728779 0.06179972 -0.00299120 0.24091249 0.06179972 0.50299120 0.30271221 0.93820028 0.00299120 0.75908751 0.93820028 0.49700880 0.73016513 0.20272551 0.30831333 0.06710936 0.20272551 0.19168667 0.26983487 0.79727449 0.69168667 0.93289064 0.79727449 0.80831333 0.67611024 0.51236200 0.29897728 0.81152776 0.51236200 0.20102272 0.32388976 0.48763800 0.70102272 0.18847224 0.48763800 0.79897728 0.29243602 0.26634527 0.30108407 0.44121871 0.26634527 0.19891593 0.70756398 0.73365473 0.69891593 0.55878129 0.73365473 0.80108407 0.07396457 0.43465269 0.26742435 0.49138274 0.43465269 0.23257565 -0.07396457 0.56534731 0.73257565 0.50861726 0.56534731 0.76742435 0.00600807 0.65592592 0.15847237 0.33806601 0.65592592 0.34152763 -0.00600807 0.34407408 0.84152763 0.66193399 0.34407408 0.65847237 0.79050441 0.09652082 0.15565838 0.11297477 0.09652082 0.34434162 0.20949559 0.90347918 0.84434162 0.88702523 0.90347918 0.65565838 M6_341_750_noD2_0.05_e4_normal 1 10.165503 0.000000 -0.090186 5.082752 3.622422 -0.045093 -3.990629 0.000000 24.390597 Mg S O H 4 4 40 48 Direct configuration= 28 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06025129 0.87949741 0.25000000 0.93974871 0.12050259 0.75000000 0.42249660 0.89485267 0.12324702 0.68265073 0.89485267 0.37675298 0.57750340 0.10514733 0.87675298 0.31734927 0.10514733 0.62324702 0.18144104 0.19091651 0.13585604 0.62764245 0.19091651 0.36414396 0.81855896 0.80908349 0.86414396 0.37235755 0.80908349 0.63585604 0.54921683 0.87835365 0.16754159 0.57242952 0.87835365 0.33245841 0.45078317 0.12164635 0.83245841 0.42757048 0.12164635 0.66754159 0.42144721 0.98227541 0.06959546 0.59627738 0.98227541 0.43040454 0.57855279 0.01772459 0.93040454 0.40372262 0.01772459 0.56959546 0.53424298 0.53056249 0.11771508 0.93519453 0.53056249 0.38228492 0.46575702 0.46943751 0.88228492 0.06480547 0.46943751 0.61771508 0.87142469 0.43646038 0.04674116 0.69211493 0.43646038 0.45325884 0.12857531 0.56353962 0.95325884 0.30788507 0.56353962 0.54674116 0.21079196 0.65261476 0.06783981 0.13659328 0.65261476 0.43216019 0.78920804 0.34738524 0.93216019 0.86340672 0.34738524 0.56783981 0.76088484 0.10313464 0.02166801 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0.93117741 0.38893936 0.59042929 0.66247718 0.26934028 0.05138699 0.06818255 0.26934028 0.44861301 0.33752282 0.73065972 0.94861301 0.93181745 0.73065972 0.55138699 0.69652313 0.06243347 -0.00305014 0.24104340 0.06243347 0.50305014 0.30347687 0.93756653 0.00305014 0.75895660 0.93756653 0.49694986 0.72928074 0.20410642 0.30853138 0.06661284 0.20410642 0.19146862 0.27071926 0.79589358 0.69146862 0.93338716 0.79589358 0.80853138 0.67531050 0.51354554 0.29909224 0.81114395 0.51354554 0.20090776 0.32468950 0.48645446 0.70090776 0.18885605 0.48645446 0.79909224 0.29252009 0.26593213 0.30123987 0.44154778 0.26593213 0.19876013 0.70747991 0.73406787 0.69876013 0.55845222 0.73406787 0.80123987 0.07450316 0.43323503 0.26722704 0.49226181 0.43323503 0.23277296 -0.07450316 0.56676497 0.73277296 0.50773819 0.56676497 0.76722704 0.00639030 0.65498932 0.15825545 0.33862038 0.65498932 0.34174455 -0.00639030 0.34501068 0.84174455 0.66137962 0.34501068 0.65825545 0.79001393 0.09773004 0.15547704 0.11225603 0.09773004 0.34452296 0.20998607 0.90226996 0.84452296 0.88774397 0.90226996 0.65547704 M6_341_750_noD2_0.05_e4_normal 1 10.162910 0.000000 -0.095501 5.081455 3.620423 -0.047751 -4.002332 0.000000 24.394196 Mg S O H 4 4 40 48 Direct configuration= 29 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05981530 0.88036940 0.25000000 0.94018470 0.11963060 0.75000000 0.42267891 0.89453090 0.12330662 0.68279019 0.89453090 0.37669338 0.57732109 0.10546910 0.87669338 0.31720981 0.10546910 0.62330662 0.18089914 0.19163234 0.13576264 0.62746852 0.19163234 0.36423736 0.81910086 0.80836766 0.86423736 0.37253148 0.80836766 0.63576264 0.54941592 0.87815448 0.16757822 0.57242961 0.87815448 0.33242178 0.45058408 0.12184552 0.83242178 0.42757039 0.12184552 0.66757822 0.42148237 0.98259842 0.06961518 0.59591920 0.98259842 0.43038482 0.57851763 0.01740158 0.93038482 0.40408080 0.01740158 0.56961518 0.53435698 0.53023699 0.11767234 0.93540603 0.53023699 0.38232766 0.46564302 0.46976301 0.88232766 0.06459397 0.46976301 0.61767234 0.87083552 0.43706646 0.04675003 0.69209803 0.43706646 0.45324997 0.12916448 0.56293354 0.95324997 0.30790197 0.56293354 0.54675003 0.21117448 0.65210317 0.06782935 0.13672235 0.65210317 0.43217065 0.78882552 0.34789683 0.93217065 0.86327765 0.34789683 0.56782935 0.76054298 0.10371447 0.02164591 0.13574255 0.10371447 0.47835409 0.23945702 -0.10371447 0.97835409 0.86425745 -0.10371447 0.52164591 0.73109610 0.29996468 0.28055673 0.96893922 0.29996468 0.21944327 0.26890390 0.70003532 0.71944327 0.03106078 0.70003532 0.78055673 0.14139174 0.48749447 0.28165144 0.37111379 0.48749447 0.21834856 0.85860826 0.51250553 0.71834856 0.62888621 0.51250553 0.78165144 0.91467678 0.88210435 0.17985210 0.20321887 0.88210435 0.32014790 0.08532322 0.11789565 0.82014790 0.79678113 0.11789565 0.67985210 -0.03147773 0.37435602 0.07959366 0.65712171 0.37435602 0.42040634 0.03147773 0.62564398 0.92040634 0.34287829 0.62564398 0.57959366 0.71268205 0.64298361 0.05643148 0.64433434 0.64298361 0.44356852 0.28731795 0.35701639 0.94356852 0.35566566 0.35701639 0.55643148 0.27967919 0.41619771 0.06745903 0.30412310 0.41619771 0.43254097 0.72032081 0.58380229 0.93254097 0.69587690 0.58380229 0.56745903 0.32062671 0.61012480 0.09041966 0.06924849 0.61012480 0.40958034 0.67937329 0.38987520 0.90958034 0.93075151 0.38987520 0.59041966 0.66246824 0.26922301 0.05151459 0.06830876 0.26922301 0.44848541 0.33753176 0.73077699 0.94848541 0.93169124 0.73077699 0.55151459 0.69602624 0.06258592 -0.00315291 0.24138784 0.06258592 0.50315291 0.30397376 0.93741408 0.00315291 0.75861216 0.93741408 0.49684709 0.72894730 0.20434699 0.30866613 0.06670571 0.20434699 0.19133387 0.27105270 0.79565301 0.69133387 0.93329429 0.79565301 0.80866613 0.67472682 0.51456537 0.29913484 0.81070781 0.51456537 0.20086516 0.32527318 0.48543463 0.70086516 0.18929219 0.48543463 0.79913484 0.29273479 0.26548001 0.30131117 0.44178519 0.26548001 0.19868883 0.70726521 0.73451999 0.69868883 0.55821481 0.73451999 0.80131117 0.07479484 0.43258207 0.26710378 0.49262309 0.43258207 0.23289622 -0.07479484 0.56741793 0.73289622 0.50737691 0.56741793 0.76710378 0.00647761 0.65482862 0.15819498 0.33869377 0.65482862 0.34180502 -0.00647761 0.34517138 0.84180502 0.66130623 0.34517138 0.65819498 0.78961877 0.09857625 0.15536408 0.11180498 0.09857625 0.34463592 0.21038123 0.90142375 0.84463592 0.88819502 0.90142375 0.65536408 M6_341_750_noD2_0.05_e4_normal 1 10.162764 0.000000 -0.095800 5.081382 3.620310 -0.047900 -4.002991 0.000000 24.394399 Mg S O H 4 4 40 48 Direct configuration= 30 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05979075 0.88041851 0.25000000 0.94020925 0.11958149 0.75000000 0.42268918 0.89451277 0.12330998 0.68279804 0.89451277 0.37669002 0.57731082 0.10548723 0.87669002 0.31720196 0.10548723 0.62330998 0.18086862 0.19167266 0.13575738 0.62745872 0.19167266 0.36424262 0.81913138 0.80832734 0.86424262 0.37254128 0.80832734 0.63575738 0.54942713 0.87814326 0.16758028 0.57242961 0.87814326 0.33241972 0.45057287 0.12185674 0.83241972 0.42757039 0.12185674 0.66758028 0.42148435 0.98261661 0.06961629 0.59589903 0.98261661 0.43038371 0.57851565 0.01738339 0.93038371 0.40410097 0.01738339 0.56961629 0.53436340 0.53021866 0.11766993 0.93541794 0.53021866 0.38233007 0.46563660 0.46978134 0.88233007 0.06458206 0.46978134 0.61766993 0.87080234 0.43710059 0.04675053 0.69209707 0.43710059 0.45324947 0.12919766 0.56289941 0.95324947 0.30790293 0.56289941 0.54675053 0.21119602 0.65207436 0.06782877 0.13672962 0.65207436 0.43217123 0.78880398 0.34792564 0.93217123 0.86327038 0.34792564 0.56782877 0.76052373 0.10374712 0.02164466 0.13572915 0.10374712 0.47835534 0.23947627 -0.10374712 0.97835534 0.86427085 -0.10374712 0.52164466 0.73114214 0.29991228 0.28056127 0.96894558 0.29991228 0.21943873 0.26885786 0.70008772 0.71943873 0.03105442 0.70008772 0.78056127 0.14138664 0.48748962 0.28165198 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0.75859277 0.93740549 0.49684131 0.72892853 0.20436054 0.30867371 0.06671093 0.20436054 0.19132629 0.27107147 0.79563946 0.69132629 0.93328907 0.79563946 0.80867371 0.67469395 0.51462280 0.29913724 0.81068325 0.51462280 0.20086276 0.32530605 0.48537720 0.70086276 0.18931675 0.48537720 0.79913724 0.29274689 0.26545455 0.30131519 0.44179856 0.26545455 0.19868481 0.70725311 0.73454545 0.69868481 0.55820144 0.73454545 0.80131519 0.07481126 0.43254529 0.26709684 0.49264345 0.43254529 0.23290316 -0.07481126 0.56745471 0.73290316 0.50735655 0.56745471 0.76709684 0.00648253 0.65481957 0.15819157 0.33869790 0.65481957 0.34180843 -0.00648253 0.34518043 0.84180843 0.66130210 0.34518043 0.65819157 0.78959651 0.09862391 0.15535772 0.11177958 0.09862391 0.34464228 0.21040349 0.90137609 0.84464228 0.88822042 0.90137609 0.65535772 M6_341_750_noD2_0.05_e4_normal 1 10.159672 0.000000 -0.099497 5.079836 3.618377 -0.049748 -4.010608 0.000000 24.398329 Mg S O H 4 4 40 48 Direct configuration= 31 0.00000000 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0.34534283 0.84186698 0.66122906 0.34534283 0.65813302 0.78945729 0.09896566 0.15529031 0.11157705 0.09896566 0.34470969 0.21054271 0.90103434 0.84470969 0.88842295 0.90103434 0.65529031 M6_341_750_noD2_0.05_e4_normal 1 10.157691 0.000000 -0.101864 5.078845 3.617139 -0.050932 -4.015488 0.000000 24.400846 Mg S O H 4 4 40 48 Direct configuration= 32 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05918376 0.88163248 0.25000000 0.94081624 0.11836752 0.75000000 0.42258095 0.89485208 0.12317745 0.68256697 0.89485208 0.37682255 0.57741905 0.10514792 0.87682255 0.31743303 0.10514792 0.62317745 0.18050258 0.19185541 0.13570002 0.62764202 0.19185541 0.36429998 0.81949742 0.80814459 0.86429998 0.37235798 0.80814459 0.63570002 0.54971278 0.87787732 0.16776051 0.57240990 0.87787732 0.33223949 0.45028722 0.12212268 0.83223949 0.42759010 0.12212268 0.66776051 0.42157708 0.98296724 0.06955117 0.59545568 0.98296724 0.43044883 0.57842292 0.01703276 0.93044883 0.40454432 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0.48421654 0.79911611 0.29287763 0.26506781 0.30135689 0.44205456 0.26506781 0.19864311 0.70712237 0.73493219 0.69864311 0.55794544 0.73493219 0.80135689 0.07522565 0.43160867 0.26688220 0.49316568 0.43160867 0.23311780 -0.07522565 0.56839133 0.73311780 0.50683432 0.56839133 0.76688220 0.00662913 0.65455309 0.15809553 0.33881778 0.65455309 0.34190447 -0.00662913 0.34544691 0.84190447 0.66118222 0.34544691 0.65809553 0.78936803 0.09918469 0.15524713 0.11144728 0.09918469 0.34475287 0.21063197 0.90081531 0.84475287 0.88855272 0.90081531 0.65524713 M6_341_750_noD2_0.05_e4_normal 1 10.151551 0.000000 -0.105312 5.075775 3.614256 -0.052656 -4.021316 0.000000 24.403479 Mg S O H 4 4 40 48 Direct configuration= 33 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05888350 0.88223301 0.25000000 0.94111650 0.11776699 0.75000000 0.42259322 0.89499692 0.12319388 0.68240986 0.89499692 0.37680612 0.57740678 0.10500308 0.87680612 0.31759014 0.10500308 0.62319388 0.18073931 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0.06329113 -0.00325958 0.24154713 0.06329113 0.50325958 0.30483826 0.93670887 0.00325958 0.75845287 0.93670887 0.49674042 0.72868025 0.20450414 0.30877312 0.06681561 0.20450414 0.19122688 0.27131975 0.79549586 0.69122688 0.93318439 0.79549586 0.80877312 0.67349967 0.51620381 0.29906262 0.81029652 0.51620381 0.20093738 0.32650033 0.48379619 0.70093738 0.18970348 0.48379619 0.79906262 0.29283638 0.26498720 0.30134824 0.44217643 0.26498720 0.19865176 0.70716362 0.73501280 0.69865176 0.55782357 0.73501280 0.80134824 0.07555290 0.43092502 0.26671804 0.49352208 0.43092502 0.23328196 -0.07555290 0.56907498 0.73328196 0.50647792 0.56907498 0.76671804 0.00656500 0.65474886 0.15804393 0.33868615 0.65474886 0.34195607 -0.00656500 0.34525114 0.84195607 0.66131385 0.34525114 0.65804393 0.78915286 0.09963561 0.15514006 0.11121153 0.09963561 0.34485994 0.21084714 0.90036439 0.84485994 0.88878847 0.90036439 0.65514006 M6_341_750_noD2_0.05_e4_normal 1 10.151352 0.000000 -0.105424 5.075676 3.614162 -0.052712 -4.021504 0.000000 24.403565 Mg S O H 4 4 40 48 Direct configuration= 34 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05887378 0.88225243 0.25000000 0.94112622 0.11774757 0.75000000 0.42259362 0.89500161 0.12319441 0.68240478 0.89500161 0.37680559 0.57740638 0.10499839 0.87680559 0.31759522 0.10499839 0.62319441 0.18074697 0.19134211 0.13565421 0.62791092 0.19134211 0.36434579 0.81925303 0.80865789 0.86434579 0.37208908 0.80865789 0.63565421 0.54948436 0.87795848 0.16779356 0.57255716 0.87795848 0.33220644 0.45051564 0.12204152 0.83220644 0.42744284 0.12204152 0.66779356 0.42167281 0.98305376 0.06949656 0.59527344 0.98305376 0.43050344 0.57832719 0.01694624 0.93050344 0.40472656 0.01694624 0.56949656 0.53428947 0.53006979 0.11776624 0.93564074 0.53006979 0.38223376 0.46571053 0.46993021 0.88223376 0.06435926 0.46993021 0.61776624 0.87047522 0.43734438 0.04693012 0.69218040 0.43734438 0.45306988 0.12952478 0.56265562 0.95306988 0.30781960 0.56265562 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0.43254281 0.72041079 0.58434185 0.93254281 0.69524736 0.58434185 0.56745719 0.32199724 0.60805704 0.09036303 0.06994572 0.60805704 0.40963697 0.67800276 0.39194296 0.90963697 0.93005428 0.39194296 0.59036303 0.66308479 0.26814252 0.05165385 0.06877268 0.26814252 0.44834615 0.33691521 0.73185748 0.94834615 0.93122732 0.73185748 0.55165385 0.69515228 0.06330362 -0.00325975 0.24154410 0.06330362 0.50325975 0.30484772 0.93669638 0.00325975 0.75845590 0.93669638 0.49674025 0.72868047 0.20450344 0.30877357 0.06681610 0.20450344 0.19122643 0.27131953 0.79549656 0.69122643 0.93318390 0.79549656 0.80877357 0.67348641 0.51621741 0.29906089 0.81029618 0.51621741 0.20093911 0.32651359 0.48378259 0.70093911 0.18970382 0.48378259 0.79906089 0.29283504 0.26498459 0.30134796 0.44218037 0.26498459 0.19865204 0.70716496 0.73501541 0.69865204 0.55781963 0.73501541 0.80134796 0.07556348 0.43090290 0.26671274 0.49353362 0.43090290 0.23328726 -0.07556348 0.56909710 0.73328726 0.50646638 0.56909710 0.76671274 0.00656292 0.65475519 0.15804226 0.33868189 0.65475519 0.34195774 -0.00656292 0.34524481 0.84195774 0.66131811 0.34524481 0.65804226 0.78914590 0.09965019 0.15513660 0.11120390 0.09965019 0.34486340 0.21085410 0.90034981 0.84486340 0.88879610 0.90034981 0.65513660 M6_341_750_noD2_0.05_e4_normal 1 10.147971 0.000000 -0.105880 5.073985 3.613093 -0.052940 -4.021245 0.000000 24.405250 Mg S O H 4 4 40 48 Direct configuration= 35 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05884782 0.88230435 0.25000000 0.94115218 0.11769565 0.75000000 0.42265559 0.89496414 0.12317535 0.68238027 0.89496414 0.37682465 0.57734441 0.10503586 0.87682465 0.31761973 0.10503586 0.62317535 0.18091096 0.19107457 0.13562858 0.62801447 0.19107457 0.36437142 0.81908904 0.80892543 0.86437142 0.37198553 0.80892543 0.63562858 0.54920046 0.87826749 0.16779996 0.57253205 0.87826749 0.33220004 0.45079954 0.12173251 0.83220004 0.42746795 0.12173251 0.66779996 0.42177576 0.98286420 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0.82041174 0.79740171 0.11679205 0.67958826 -0.03192539 0.37554844 0.07970459 0.65637695 0.37554844 0.42029541 0.03192539 0.62445156 0.92029541 0.34362305 0.62445156 0.57970459 0.71159993 0.64353937 0.05665066 0.64486071 0.64353937 0.44334934 0.28840007 0.35646063 0.94334934 0.35513929 0.35646063 0.55665066 0.27957019 0.41540288 0.06742923 0.30502693 0.41540288 0.43257077 0.72042981 0.58459712 0.93257077 0.69497307 0.58459712 0.56742923 0.32227484 0.60762887 0.09031459 0.07009629 0.60762887 0.40968541 0.67772516 0.39237113 0.90968541 0.92990371 0.39237113 0.59031459 0.66334486 0.26766032 0.05163692 0.06899482 0.26766032 0.44836308 0.33665514 0.73233968 0.94836308 0.93100518 0.73233968 0.55163692 0.69477442 0.06358884 -0.00329418 0.24163674 0.06358884 0.50329418 0.30522558 0.93641116 0.00329418 0.75836326 0.93641116 0.49670582 0.72886360 0.20413072 0.30883201 0.06700568 0.20413072 0.19116799 0.27113640 0.79586928 0.69116799 0.93299432 0.79586928 0.80883201 0.67327619 0.51646387 0.29904205 0.81025995 0.51646387 0.20095795 0.32672381 0.48353613 0.70095795 0.18974005 0.48353613 0.79904205 0.29281971 0.26491412 0.30132873 0.44226617 0.26491412 0.19867127 0.70718029 0.73508588 0.69867127 0.55773383 0.73508588 0.80132873 0.07581101 0.43041662 0.26659522 0.49377238 0.43041662 0.23340478 -0.07581101 0.56958338 0.73340478 0.50622762 0.56958338 0.76659522 0.00646434 0.65500196 0.15800096 0.33853370 0.65500196 0.34199904 -0.00646434 0.34499804 0.84199904 0.66146630 0.34499804 0.65800096 0.78902441 0.09989424 0.15505705 0.11108136 0.09989424 0.34494295 0.21097559 0.90010576 0.84494295 0.88891864 0.90010576 0.65505705 M6_341_750_noD2_0.05_e4_normal 1 10.147293 0.000000 -0.105972 5.073647 3.612879 -0.052986 -4.021193 0.000000 24.405588 Mg S O H 4 4 40 48 Direct configuration= 36 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05884263 0.88231475 0.25000000 0.94115737 0.11768525 0.75000000 0.42266800 0.89495663 0.12317153 0.68237537 0.89495663 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0.44836647 0.33660305 0.73243626 0.94836647 0.93096069 0.73243626 0.55163353 0.69469874 0.06364597 -0.00330107 0.24165529 0.06364597 0.50330107 0.30530126 0.93635403 0.00330107 0.75834471 0.93635403 0.49669893 0.72890028 0.20405607 0.30884371 0.06704365 0.20405607 0.19115629 0.27109972 0.79594393 0.69115629 0.93295635 0.79594393 0.80884371 0.67323408 0.51651323 0.29903828 0.81025269 0.51651323 0.20096172 0.32676592 0.48348677 0.70096172 0.18974731 0.48348677 0.79903828 0.29281663 0.26490001 0.30132489 0.44228336 0.26490001 0.19867511 0.70718337 0.73509999 0.69867511 0.55771664 0.73509999 0.80132489 0.07586058 0.43031922 0.26657169 0.49382020 0.43031922 0.23342831 -0.07586058 0.56968078 0.73342831 0.50617980 0.56968078 0.76657169 0.00644459 0.65505138 0.15799269 0.33850402 0.65505138 0.34200731 -0.00644459 0.34494862 0.84200731 0.66149598 0.34494862 0.65799269 0.78900007 0.09994311 0.15504113 0.11105681 0.09994311 0.34495887 0.21099993 0.90005689 0.84495887 0.88894319 0.90005689 0.65504113 M6_341_750_noD2_0.05_e4_normal 1 10.144593 0.000000 -0.105814 5.072296 3.612569 -0.052907 -4.019712 0.000000 24.408719 Mg S O H 4 4 40 48 Direct configuration= 37 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05893996 0.88212008 0.25000000 0.94106004 0.11787992 0.75000000 0.42269131 0.89484636 0.12317498 0.68246233 0.89484636 0.37682502 0.57730869 0.10515364 0.87682502 0.31753767 0.10515364 0.62317498 0.18086778 0.19110999 0.13559965 0.62802223 0.19110999 0.36440035 0.81913222 0.80889001 0.86440035 0.37197777 0.80889001 0.63559965 0.54890792 0.87879338 0.16783155 0.57229870 0.87879338 0.33216845 0.45109208 0.12120662 0.83216845 0.42770130 0.12120662 0.66783155 0.42192596 0.98259016 0.06956880 0.59548388 0.98259016 0.43043120 0.57807404 0.01740984 0.93043120 0.40451612 0.01740984 0.56956880 0.53430225 0.53018504 0.11777841 0.93551272 0.53018504 0.38222159 0.46569775 0.46981496 0.88222159 0.06448728 0.46981496 0.61777841 0.87007678 0.43768603 0.04704731 0.69223718 0.43768603 0.45295269 0.12992322 0.56231397 0.95295269 0.30776282 0.56231397 0.54704731 0.21204335 0.65076339 0.06774075 0.13719326 0.65076339 0.43225925 0.78795665 0.34923661 0.93225925 0.86280674 0.34923661 0.56774075 0.75954239 0.10494490 0.02130430 0.13551271 0.10494490 0.47869570 0.24045761 -0.10494490 0.97869570 0.86448729 -0.10494490 0.52130430 0.73432140 0.29633002 0.28117531 0.96934858 0.29633002 0.21882469 0.26567860 0.70366998 0.71882469 0.03065142 0.70366998 0.78117531 0.14084097 0.48766777 0.28166446 0.37149127 0.48766777 0.21833554 0.85915903 0.51233223 0.71833554 0.62850873 0.51233223 0.78166446 0.91404060 0.88367935 0.17955238 0.20228005 0.88367935 0.32044762 0.08595940 0.11632065 0.82044762 0.79771995 0.11632065 0.67955238 -0.03195652 0.37567550 0.07971097 0.65628102 0.37567550 0.42028903 0.03195652 0.62432450 0.92028903 0.34371898 0.62432450 0.57971097 0.71118582 0.64380072 0.05667805 0.64501347 0.64380072 0.44332195 0.28881418 0.35619928 0.94332195 0.35498653 0.35619928 0.55667805 0.27947537 0.41532741 0.06738240 0.30519722 0.41532741 0.43261760 0.72052463 0.58467259 0.93261760 0.69480278 0.58467259 0.56738240 0.32260007 0.60713444 0.09024079 0.07026549 0.60713444 0.40975921 0.67739993 0.39286556 0.90975921 0.92973451 0.39286556 0.59024079 0.66361413 0.26715811 0.05162860 0.06922776 0.26715811 0.44837140 0.33638587 0.73284189 0.94837140 0.93077224 0.73284189 0.55162860 0.69437506 0.06405562 -0.00329727 0.24156932 0.06405562 0.50329727 0.30562494 0.93594438 0.00329727 0.75843068 0.93594438 0.49670273 0.72924065 0.20351355 0.30891561 0.06724580 0.20351355 0.19108439 0.27075935 0.79648645 0.69108439 0.93275420 0.79648645 0.80891561 0.67306183 0.51678830 0.29904226 0.81014988 0.51678830 0.20095774 0.32693817 0.48321170 0.70095774 0.18985012 0.48321170 0.79904226 0.29272076 0.26496290 0.30128545 0.44231634 0.26496290 0.19871455 0.70727924 0.73503710 0.69871455 0.55768366 0.73503710 0.80128545 0.07610963 0.42978277 0.26643484 0.49410761 0.42978277 0.23356516 -0.07610963 0.57021723 0.73356516 0.50589239 0.57021723 0.76643484 0.00632193 0.65536570 0.15794970 0.33831237 0.65536570 0.34205030 -0.00632193 0.34463430 0.84205030 0.66168763 0.34463430 0.65794970 0.78900451 0.09998622 0.15498448 0.11100927 0.09998622 0.34501552 0.21099549 0.90001378 0.84501552 0.88899073 0.90001378 0.65498448 M6_341_750_noD2_0.05_e4_normal 1 10.142205 0.000000 -0.105675 5.071103 3.612296 -0.052838 -4.018402 0.000000 24.411487 Mg S O H 4 4 40 48 Direct configuration= 38 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05902602 0.88194795 0.25000000 0.94097398 0.11805205 0.75000000 0.42271191 0.89474886 0.12317804 0.68253923 0.89474886 0.37682196 0.57728809 0.10525114 0.87682196 0.31746077 0.10525114 0.62317804 0.18080056 0.19118869 0.13557862 0.62801075 0.19118869 0.36442138 0.81919944 0.80881131 0.86442138 0.37198925 0.80881131 0.63557862 0.54869953 0.87920364 0.16785834 0.57209682 0.87920364 0.33214166 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0.91390799 0.88406418 0.17952327 0.20202784 0.88406418 0.32047673 0.08609201 0.11593582 0.82047673 0.79797216 0.11593582 0.67952327 -0.03199103 0.37577214 0.07971084 0.65621889 0.37577214 0.42028916 0.03199103 0.62422786 0.92028916 0.34378111 0.62422786 0.57971084 0.71086983 0.64400442 0.05669797 0.64512575 0.64400442 0.44330203 0.28913017 0.35599558 0.94330203 0.35487425 0.35599558 0.55669797 0.27939489 0.41530589 0.06734595 0.30529922 0.41530589 0.43265405 0.72060511 0.58469411 0.93265405 0.69470078 0.58469411 0.56734595 0.32283850 0.60677310 0.09018412 0.07038841 0.60677310 0.40981588 0.67716150 0.39322690 0.90981588 0.92961159 0.39322690 0.59018412 0.66380616 0.26679946 0.05162425 0.06939437 0.26679946 0.44837575 0.33619384 0.73320054 0.94837575 0.93060563 0.73320054 0.55162425 0.69408884 0.06441783 -0.00329391 0.24149333 0.06441783 0.50329391 0.30591116 0.93558217 0.00329391 0.75850667 0.93558217 0.49670609 0.72954159 0.20303386 0.30897918 0.06742455 0.20303386 0.19102082 0.27045841 0.79696614 0.69102082 0.93257545 0.79696614 0.80897918 0.67290952 0.51703150 0.29904578 0.81005898 0.51703150 0.20095422 0.32709048 0.48296850 0.70095422 0.18994102 0.48296850 0.79904578 0.29263598 0.26501851 0.30125060 0.44234551 0.26501851 0.19874940 0.70736402 0.73498149 0.69874940 0.55765449 0.73498149 0.80125060 0.07632985 0.42930845 0.26631388 0.49436170 0.42930845 0.23368612 -0.07632985 0.57069155 0.73368612 0.50563830 0.57069155 0.76631388 0.00621348 0.65564362 0.15791170 0.33814290 0.65564362 0.34208830 -0.00621348 0.34435638 0.84208830 0.66185710 0.34435638 0.65791170 0.78900845 0.10002433 0.15493440 0.11096722 0.10002433 0.34506560 0.21099155 0.89997567 0.84506560 0.88903278 0.89997567 0.65493440 M6_341_750_noD2_0.05_e4_normal 1 10.140588 0.000000 -0.105254 5.070294 3.612295 -0.052627 -4.016717 0.000000 24.414423 Mg S O H 4 4 40 48 Direct configuration= 39 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05911773 0.88176454 0.25000000 0.94088227 0.11823546 0.75000000 0.42269211 0.89475835 0.12320717 0.68254954 0.89475835 0.37679283 0.57730789 0.10524165 0.87679283 0.31745046 0.10524165 0.62320717 0.18067786 0.19133344 0.13556176 0.62798870 0.19133344 0.36443824 0.81932214 0.80866656 0.86443824 0.37201130 0.80866656 0.63556176 0.54856820 0.87950335 0.16787960 0.57192845 0.87950335 0.33212040 0.45143180 0.12049665 0.83212040 0.42807155 0.12049665 0.66787960 0.42214355 0.98221454 0.06959422 0.59564191 0.98221454 0.43040578 0.57785645 0.01778546 0.93040578 0.40435809 0.01778546 0.56959422 0.53452224 0.52979146 0.11776528 0.93568630 0.52979146 0.38223472 0.46547776 0.47020854 0.88223472 0.06431370 0.47020854 0.61776528 0.86979199 0.43793366 0.04714333 0.69227435 0.43793366 0.45285667 0.13020801 0.56206634 0.95285667 0.30772565 0.56206634 0.54714333 0.21224901 0.65032765 0.06771588 0.13742335 0.65032765 0.43228412 0.78775099 0.34967235 0.93228412 0.86257665 0.34967235 0.56771588 0.75956362 0.10486684 0.02116283 0.13556954 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0.10013431 0.34510582 0.21102244 0.89986569 0.84510582 0.88911187 0.89986569 0.65489418 M6_341_750_noD2_0.05_e4_normal 1 10.135963 0.000000 -0.104049 5.067981 3.612292 -0.052025 -4.011898 0.000000 24.422818 Mg S O H 4 4 40 48 Direct configuration= 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05938000 0.88124000 0.25000000 0.94062000 0.11876000 0.75000000 0.42263547 0.89478549 0.12329047 0.68257904 0.89478549 0.37670953 0.57736453 0.10521451 0.87670953 0.31742096 0.10521451 0.62329047 0.18032694 0.19174742 0.13551353 0.62792564 0.19174742 0.36448647 0.81967306 0.80825258 0.86448647 0.37207436 0.80825258 0.63551353 0.54819260 0.88036049 0.16794039 0.57144692 0.88036049 0.33205961 0.45180740 0.11963951 0.83205961 0.42855308 0.11963951 0.66794039 0.42243818 0.98173726 0.06960158 0.59582456 0.98173726 0.43039842 0.57756182 0.01826274 0.93039842 0.40417544 0.01826274 0.56960158 0.53490504 0.52904320 0.11774099 0.93605176 0.52904320 0.38225901 0.46509496 0.47095680 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0.69887744 0.55768542 0.73458283 0.80112256 0.07700103 0.42789577 0.26592664 0.49510320 0.42789577 0.23407336 -0.07700103 0.57210423 0.73407336 0.50489680 0.57210423 0.76592664 0.00574146 0.65688131 0.15784019 0.33737723 0.65688131 0.34215981 -0.00574146 0.34311869 0.84215981 0.66262277 0.34311869 0.65784019 0.78888924 0.10044883 0.15477918 0.11066193 0.10044883 0.34522082 0.21111076 0.89955117 0.84522082 0.88933807 0.89955117 0.65477918 M6_341_750_noD2_0.05_e4_normal 1 10.136854 0.000000 -0.104281 5.068427 3.612292 -0.052141 -4.012826 0.000000 24.421201 Mg S O H 4 4 40 48 Direct configuration= 41 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05932950 0.88134100 0.25000000 0.94067050 0.11865900 0.75000000 0.42264639 0.89478026 0.12327444 0.68257335 0.89478026 0.37672556 0.57735361 0.10521974 0.87672556 0.31742665 0.10521974 0.62327444 0.18039452 0.19166771 0.13552281 0.62793778 0.19166771 0.36447719 0.81960548 0.80833229 0.86447719 0.37206222 0.80833229 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0.49669236 0.73052301 0.20177589 0.30911701 0.06770109 0.20177589 0.19088299 0.26947699 0.79822411 0.69088299 0.93229891 0.79822411 0.80911701 0.67276693 0.51704643 0.29904112 0.81018664 0.51704643 0.20095888 0.32723307 0.48295357 0.70095888 0.18981336 0.48295357 0.79904112 0.29232071 0.26536029 0.30114082 0.44231899 0.26536029 0.19885918 0.70767929 0.73463971 0.69885918 0.55768101 0.73463971 0.80114082 0.07690524 0.42809730 0.26598186 0.49499745 0.42809730 0.23401814 -0.07690524 0.57190270 0.73401814 0.50500255 0.57190270 0.76598186 0.00580878 0.65670474 0.15785039 0.33748648 0.65670474 0.34214961 -0.00580878 0.34329526 0.84214961 0.66251352 0.34329526 0.65785039 0.78890623 0.10038827 0.15480132 0.11070550 0.10038827 0.34519868 0.21109377 0.89961173 0.84519868 0.88929450 0.89961173 0.65480132 M6_341_750_noD2_0.05_e4_normal 1 10.135558 0.000000 -0.104151 5.067779 3.612663 -0.052076 -4.011958 0.000000 24.425233 Mg S O H 4 4 40 48 Direct configuration= 42 0.00000000 -0.00000000 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0.84217993 0.66264771 0.34309521 0.65782007 0.78882974 0.10062729 0.15476406 0.11054298 0.10062729 0.34523594 0.21117026 0.89937271 0.84523594 0.88945702 0.89937271 0.65476406 M6_341_750_noD2_0.05_e4_normal 1 10.133406 0.000000 -0.103935 5.066703 3.613279 -0.051968 -4.010517 0.000000 24.431930 Mg S O H 4 4 40 48 Direct configuration= 43 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05958554 0.88082893 0.25000000 0.94041446 0.11917107 0.75000000 0.42263221 0.89476612 0.12327214 0.68260166 0.89476612 0.37672786 0.57736779 0.10523388 0.87672786 0.31739834 0.10523388 0.62327214 0.18009183 0.19187814 0.13547648 0.62803003 0.19187814 0.36452352 0.81990817 0.80812186 0.86452352 0.37196997 0.80812186 0.63547648 0.54793201 0.88080489 0.16797157 0.57126310 0.88080489 0.33202843 0.45206799 0.11919511 0.83202843 0.42873690 0.11919511 0.66797157 0.42266869 0.98127971 0.06967149 0.59605160 0.98127971 0.43032851 0.57733131 0.01872029 0.93032851 0.40394840 0.01872029 0.56967149 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0.29204875 0.26571384 0.30104402 0.44223741 0.26571384 0.19895598 0.70795125 0.73428616 0.69895598 0.55776259 0.73428616 0.80104402 0.07736153 0.42703193 0.26565828 0.49560655 0.42703193 0.23434172 -0.07736153 0.57296807 0.73434172 0.50439345 0.57296807 0.76565828 0.00563355 0.65723711 0.15776969 0.33712934 0.65723711 0.34223031 -0.00563355 0.34276289 0.84223031 0.66287066 0.34276289 0.65776969 0.78870269 0.10102435 0.15470216 0.11027296 0.10102435 0.34529784 0.21129731 0.89897565 0.84529784 0.88972704 0.89897565 0.65470216 M6_341_750_noD2_0.05_e4_normal 1 10.132590 0.000000 -0.104010 5.066295 3.613491 -0.052005 -4.010341 0.000000 24.435048 Mg S O H 4 4 40 48 Direct configuration= 44 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05963529 0.88072942 0.25000000 0.94036471 0.11927058 0.75000000 0.42262064 0.89476586 0.12328227 0.68261350 0.89476586 0.37671773 0.57737936 0.10523414 0.87671773 0.31738650 0.10523414 0.62328227 0.18006680 0.19185076 0.13546271 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0.03026452 0.70487099 0.78150113 0.13995763 0.48788959 0.28143758 0.37215277 0.48788959 0.21856242 0.86004237 0.51211041 0.71856242 0.62784723 0.51211041 0.78143758 0.91365482 0.88515452 0.17934858 0.20119066 0.88515452 0.32065142 0.08634518 0.11484548 0.82065142 0.79880934 0.11484548 0.67934858 -0.03260408 0.37672578 0.07975079 0.65587829 0.37672578 0.42024921 0.03260408 0.62327422 0.92024921 0.34412171 0.62327422 0.57975079 0.70984417 0.64434119 0.05687603 0.64581464 0.64434119 0.44312397 0.29015583 0.35565881 0.94312397 0.35418536 0.35565881 0.55687603 0.27926727 0.41469647 0.06713895 0.30603626 0.41469647 0.43286105 0.72073273 0.58530353 0.93286105 0.69396374 0.58530353 0.56713895 0.32411857 0.60455056 0.08980929 0.07133088 0.60455056 0.41019071 0.67588143 0.39544944 0.91019071 0.92866912 0.39544944 0.58980929 0.66555927 0.26407287 0.05147628 0.07036786 0.26407287 0.44852372 0.33444073 0.73592713 0.94852372 0.92963214 0.73592713 0.55147628 0.69262818 0.06607109 -0.00341404 0.24130073 0.06607109 0.50341404 0.30737182 0.93392891 0.00341404 0.75869927 0.93392891 0.49658596 0.73183896 0.20021257 0.30934102 0.06794847 0.20021257 0.19065898 0.26816104 0.79978743 0.69065898 0.93205153 0.79978743 0.80934102 0.67296318 0.51624972 0.29905270 0.81078710 0.51624972 0.20094730 0.32703682 0.48375028 0.70094730 0.18921290 0.48375028 0.79905270 0.29197964 0.26580768 0.30102042 0.44221269 0.26580768 0.19897958 0.70802036 0.73419232 0.69897958 0.55778731 0.73419232 0.80102042 0.07745925 0.42677192 0.26557610 0.49576883 0.42677192 0.23442390 -0.07745925 0.57322808 0.73442390 0.50423117 0.57322808 0.76557610 0.00560042 0.65734722 0.15775085 0.33705235 0.65734722 0.34224915 -0.00560042 0.34265278 0.84224915 0.66294765 0.34265278 0.65775085 0.78866775 0.10116860 0.15468712 0.11016365 0.10116860 0.34531288 0.21133225 0.89883140 0.84531288 0.88983635 0.89883140 0.65468712 M6_341_750_noD2_0.05_e4_normal 1 10.130141 0.000000 -0.104233 5.065071 3.614127 -0.052117 -4.009815 0.000000 24.444401 Mg S O H 4 4 40 48 Direct configuration= 45 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05978454 0.88043092 0.25000000 0.94021546 0.11956908 0.75000000 0.42258590 0.89476509 0.12331265 0.68264902 0.89476509 0.37668735 0.57741410 0.10523491 0.87668735 0.31735098 0.10523491 0.62331265 0.17999168 0.19176863 0.13542140 0.62823969 0.19176863 0.36457860 0.82000832 0.80823137 0.86457860 0.37176031 0.80823137 0.63542140 0.54757994 0.88127572 0.16798078 0.57114434 0.88127572 0.33201922 0.45242006 0.11872428 0.83201922 0.42885566 0.11872428 0.66798078 0.42289970 0.98087654 0.06972043 0.59622376 0.98087654 0.43027957 0.57710030 0.01912346 0.93027957 0.40377624 0.01912346 0.56972043 0.53527234 0.52890615 0.11782215 0.93582151 0.52890615 0.38217785 0.46472766 0.47109385 0.88217785 0.06417849 0.47109385 0.61782215 0.86880123 0.43829711 0.04731001 0.69290166 0.43829711 0.45268999 0.13119877 0.56170289 0.95268999 0.30709834 0.56170289 0.54731001 0.21244947 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0.65767754 0.15769431 0.33682139 0.65767754 0.34230569 -0.00550107 0.34232246 0.84230569 0.66317861 0.34232246 0.65769431 0.78856293 0.10160133 0.15464199 0.10983573 0.10160133 0.34535801 0.21143707 0.89839867 0.84535801 0.89016427 0.89839867 0.65464199 M6_341_750_noD2_0.05_e4_normal 1 10.125245 0.000000 -0.104681 5.062622 3.615399 -0.052340 -4.008764 0.000000 24.463106 Mg S O H 4 4 40 48 Direct configuration= 46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06008298 0.87983403 0.25000000 0.93991702 0.12016597 0.75000000 0.42251639 0.89476353 0.12337338 0.68272008 0.89476353 0.37662662 0.57748361 0.10523647 0.87662662 0.31727992 0.10523647 0.62337338 0.17984138 0.19160439 0.13533879 0.62855422 0.19160439 0.36466121 0.82015862 0.80839561 0.86466121 0.37144578 0.80839561 0.63533879 0.54705185 0.88198182 0.16799460 0.57096632 0.88198182 0.33200540 0.45294815 0.11801818 0.83200540 0.42903368 0.11801818 0.66799460 0.42324615 0.98027189 0.06979380 0.59648196 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0.51526881 0.20084913 0.32674747 0.48473119 0.70084913 0.18852134 0.48473119 0.79915087 0.29135773 0.26665203 0.30080807 0.44199024 0.26665203 0.19919193 0.70864227 0.73334797 0.69919193 0.55800976 0.73334797 0.80080807 0.07833862 0.42443225 0.26483674 0.49722913 0.42443225 0.23516326 -0.07833862 0.57556775 0.73516326 0.50277087 0.57556775 0.76483674 0.00530248 0.65833805 0.15758130 0.33635947 0.65833805 0.34241870 -0.00530248 0.34166195 0.84241870 0.66364053 0.34166195 0.65758130 0.78835346 0.10246664 0.15455178 0.10917990 0.10246664 0.34544822 0.21164654 0.89753336 0.84544822 0.89082010 0.89753336 0.65455178 M6_341_750_noD2_0.05_e4_normal 1 10.123722 0.000000 -0.105229 5.061861 3.615711 -0.052614 -4.009408 0.000000 24.470498 Mg S O H 4 4 40 48 Direct configuration= 47 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06013218 0.87973563 0.25000000 0.93986782 0.12026437 0.75000000 0.42238149 0.89497018 0.12337870 0.68264833 0.89497018 0.37662130 0.57761851 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