M6_341_700_D2_0.04_e4 1 9.962393 0.000000 -0.038370 4.981196 3.588211 -0.019185 -3.790556 0.000000 23.910420 Mg S O H 4 4 40 48 Direct configuration= 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05991018 0.88017965 0.25000000 0.94008982 0.11982035 0.75000000 0.42294449 0.89324768 0.12319549 0.68380783 0.89324768 0.37680451 0.57705551 0.10675232 0.87680451 0.31619217 0.10675232 0.62319549 0.17876642 0.19032311 0.13606052 0.63091048 0.19032311 0.36393948 0.82123358 0.80967689 0.86393948 0.36908952 0.80967689 0.63606052 0.54944424 0.88060505 0.16793727 0.56995071 0.88060505 0.33206273 0.45055576 0.11939495 0.83206273 0.43004929 0.11939495 0.66793727 0.42153337 0.98184570 0.06808368 0.59662093 0.98184570 0.43191632 0.57846663 0.01815430 0.93191632 0.40337907 0.01815430 0.56808368 0.53636535 0.52491813 0.11809282 0.93871652 0.52491813 0.38190718 0.46363465 0.47508187 0.88190718 0.06128348 0.47508187 0.61809282 0.86960211 0.44242836 0.04643190 0.68796953 0.44242836 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0.57210205 0.73441389 0.50195186 0.57210205 0.76558611 0.00641676 0.65401333 0.15728443 0.33956990 0.65401333 0.34271557 0.99358324 0.34598667 0.84271557 0.66043010 0.34598667 0.65728443 0.78756549 0.10167015 0.15438130 0.11076436 0.10167015 0.34561870 0.21243451 0.89832985 0.84561870 0.88923564 0.89832985 0.65438130 M6_341_700_D2_0.04_e4 1 9.959750 0.000000 -0.038775 4.979875 3.588359 -0.019388 -3.790524 -0.000000 23.909765 Mg S O H 4 4 40 48 Direct configuration= 2 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.05985565 0.88028870 0.25000000 0.94014435 0.11971130 0.75000000 0.42287316 0.89347245 0.12319508 0.68365439 0.89347245 0.37680492 0.57712684 0.10652755 0.87680492 0.31634561 0.10652755 0.62319508 0.17843724 0.19050038 0.13608463 0.63106239 0.19050038 0.36391537 0.82156276 0.80949962 0.86391537 0.36893761 0.80949962 0.63608463 0.54970473 0.88039898 0.16800889 0.56989629 0.88039898 0.33199111 0.45029527 0.11960102 0.83199111 0.43010371 0.11960102 0.66800889 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0.29857629 0.80989213 0.51911149 0.20142371 0.32900362 0.48088851 0.70142371 0.19010787 0.48088851 0.79857629 0.29085912 0.26536856 0.30158145 0.44377232 0.26536856 0.19841855 0.70914088 0.73463144 0.69841855 0.55622768 0.73463144 0.80158145 0.07388673 0.42794282 0.26550916 0.49817045 0.42794282 0.23449084 0.92611327 0.57205718 0.73449084 0.50182955 0.57205718 0.76550916 0.00639551 0.65414471 0.15727747 0.33945977 0.65414471 0.34272253 0.99360449 0.34585529 0.84272253 0.66054023 0.34585529 0.65727747 0.78754421 0.10187631 0.15441073 0.11057948 0.10187631 0.34558927 0.21245579 0.89812369 0.84558927 0.88942052 0.89812369 0.65441073 M6_341_700_D2_0.04_e4 1 9.960494 0.000000 -0.038661 4.980247 3.588317 -0.019331 -3.790533 -0.000000 23.909949 Mg S O H 4 4 40 48 Direct configuration= 3 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.05987100 0.88025801 0.25000000 0.94012900 0.11974199 0.75000000 0.42289323 0.89340918 0.12319520 0.68369758 0.89340918 0.37680480 0.57710677 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0.30582378 0.41695729 0.43332423 0.72278106 0.58304271 0.93332423 0.69417622 0.58304271 0.56667577 0.32462134 0.60400583 0.09087926 0.07137283 0.60400583 0.40912074 0.67537866 0.39599417 0.90912074 0.92862717 0.39599417 0.59087926 0.65870619 0.27316060 0.05210153 0.06813322 0.27316060 0.44789847 0.34129381 0.72683940 0.94789847 0.93186678 0.72683940 0.55210153 0.69086810 0.06609739 0.99621432 0.24303451 0.06609739 0.50378568 0.30913190 0.93390261 0.00378568 0.75696549 0.93390261 0.49621432 0.72882190 0.20132545 0.30926345 0.06985264 0.20132545 0.19073655 0.27117810 0.79867455 0.69073655 0.93014736 0.79867455 0.80926345 0.67105469 0.51901361 0.29857881 0.80993170 0.51901361 0.20142119 0.32894531 0.48098639 0.70142119 0.19006830 0.48098639 0.79857881 0.29076597 0.26548375 0.30158712 0.44375029 0.26548375 0.19841288 0.70923403 0.73451625 0.69841288 0.55624971 0.73451625 0.80158712 0.07382307 0.42796706 0.26547407 0.49820987 0.42796706 0.23452593 0.92617693 0.57203294 0.73452593 0.50179013 0.57203294 0.76547407 0.00646482 0.65400447 0.15724904 0.33953070 0.65400447 0.34275096 0.99353518 0.34599553 0.84275096 0.66046930 0.34599553 0.65724904 0.78757067 0.10190419 0.15442811 0.11052514 0.10190419 0.34557189 0.21242933 0.89809581 0.84557189 0.88947486 0.89809581 0.65442811 M6_341_700_D2_0.04_e4 1 9.953454 0.000000 -0.038906 4.976727 3.588831 -0.019453 -3.788472 -0.000000 23.902474 Mg S O H 4 4 40 48 Direct configuration= 5 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.05981603 0.88036795 0.25000000 0.94018397 0.11963205 0.75000000 0.42290133 0.89353333 0.12315442 0.68356534 0.89353333 0.37684558 0.57709867 0.10646667 0.87684558 0.31643466 0.10646667 0.62315442 0.17836120 0.19031626 0.13608674 0.63132254 0.19031626 0.36391326 0.82163880 0.80968374 0.86391326 0.36867746 0.80968374 0.63608674 0.54978519 0.88032008 0.16802443 0.56989472 0.88032008 0.33197557 0.45021481 0.11967992 0.83197557 0.43010528 0.11967992 0.66802443 0.42161130 0.98197852 0.06788365 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0.24299847 0.06664504 0.50399288 0.30964351 0.93335496 0.00399288 0.75700153 0.93335496 0.49600712 0.72977258 0.20034060 0.30950318 0.06988680 0.20034060 0.19049682 0.27022742 0.79965940 0.69049682 0.93011320 0.79965940 0.80950318 0.67168742 0.51764566 0.29852314 0.81066692 0.51764566 0.20147686 0.32831258 0.48235434 0.70147686 0.18933308 0.48235434 0.79852314 0.28977001 0.26668937 0.30160355 0.44354062 0.26668937 0.19839645 0.71022999 0.73331063 0.69839645 0.55645938 0.73331063 0.80160355 0.07323970 0.42805727 0.26514581 0.49870302 0.42805727 0.23485419 0.92676030 0.57194273 0.73485419 0.50129698 0.57194273 0.76514581 0.00655442 0.65401517 0.15711104 0.33943040 0.65401517 0.34288896 0.99344558 0.34598483 0.84288896 0.66056960 0.34598483 0.65711104 0.78759479 0.10248265 0.15452404 0.10992256 0.10248265 0.34547596 0.21240521 0.89751735 0.84547596 0.89007744 0.89751735 0.65452404 M6_341_700_D2_0.04_e4 1 9.935109 0.000000 -0.035709 4.967555 3.591639 -0.017854 -3.773919 -0.000000 23.874466 Mg S O H 4 4 40 48 Direct configuration= 10 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06004442 0.87991117 0.25000000 0.93995558 0.12008883 0.75000000 0.42307276 0.89330902 0.12325080 0.68361822 0.89330902 0.37674920 0.57692724 0.10669098 0.87674920 0.31638178 0.10669098 0.62325080 0.17854196 0.18966357 0.13596144 0.63179448 0.18966357 0.36403856 0.82145804 0.81033643 0.86403856 0.36820552 0.81033643 0.63596144 0.54964195 0.88101473 0.16795592 0.56934333 0.88101473 0.33204408 0.45035805 0.11898527 0.83204408 0.43065667 0.11898527 0.66795592 0.42156719 0.98211447 0.06789595 0.59631834 0.98211447 0.43210405 0.57843281 0.01788553 0.93210405 0.40368166 0.01788553 0.56789595 0.53665554 0.52501573 0.11828911 0.93832873 0.52501573 0.38171089 0.46334446 0.47498427 0.88171089 0.06167127 0.47498427 0.61828911 0.86977206 0.44063273 0.04609941 0.68959521 0.44063273 0.45390059 0.13022794 0.55936727 0.95390059 0.31040479 0.55936727 0.54609941 0.20662981 0.65691700 0.06926580 0.13645320 0.65691700 0.43073420 0.79337019 0.34308300 0.93073420 0.86354680 0.34308300 0.56926580 0.75549112 0.10892146 0.02111226 0.13558743 0.10892146 0.47888774 0.24450888 0.89107854 0.97888774 0.86441257 0.89107854 0.52111226 0.73161921 0.29738112 0.28035655 0.97099968 0.29738112 0.21964345 0.26838079 0.70261888 0.71964345 0.02900032 0.70261888 0.78035655 0.13548246 0.49098938 0.28203248 0.37352816 0.49098938 0.21796752 0.86451754 0.50901062 0.71796752 0.62647184 0.50901062 0.78203248 0.91321794 0.88251610 0.17920400 0.20426598 0.88251610 0.32079600 0.08678206 0.11748390 0.82079600 0.79573402 0.11748390 0.67920400 0.96739253 0.37693069 0.07974170 0.65567679 0.37693069 0.42025830 0.03260747 0.62306931 0.92025830 0.34432321 0.62306931 0.57974170 0.70851943 0.64825474 0.05562347 0.64322583 0.64825474 0.44437653 0.29148057 0.35174526 0.94437653 0.35677417 0.35174526 0.55562347 0.27597270 0.41778398 0.06650239 0.30624332 0.41778398 0.43349761 0.72402730 0.58221602 0.93349761 0.69375668 0.58221602 0.56650239 0.32323953 0.60506011 0.09079066 0.07170036 0.60506011 0.40920934 0.67676047 0.39493989 0.90920934 0.92829964 0.39493989 0.59079066 0.65884545 0.27341333 0.05208880 0.06774122 0.27341333 0.44791120 0.34115455 0.72658667 0.94791120 0.93225878 0.72658667 0.55208880 0.69000046 0.06723601 0.99594784 0.24276353 0.06723601 0.50405216 0.30999954 0.93276399 0.00405216 0.75723647 0.93276399 0.49594784 0.73036673 0.19944631 0.30963839 0.07018696 0.19944631 0.19036161 0.26963327 0.80055369 0.69036161 0.92981304 0.80055369 0.80963839 0.67199556 0.51697629 0.29844903 0.81102815 0.51697629 0.20155097 0.32800444 0.48302371 0.70155097 0.18897185 0.48302371 0.79844903 0.28915158 0.26734859 0.30159632 0.44349983 0.26734859 0.19840368 0.71084842 0.73265141 0.69840368 0.55650017 0.73265141 0.80159632 0.07298103 0.42806651 0.26495580 0.49895247 0.42806651 0.23504420 0.92701897 0.57193349 0.73504420 0.50104753 0.57193349 0.76495580 0.00644813 0.65436874 0.15703993 0.33918313 0.65436874 0.34296007 0.99355187 0.34563126 0.84296007 0.66081687 0.34563126 0.65703993 0.78765982 0.10267847 0.15456421 0.10966171 0.10267847 0.34543579 0.21234018 0.89732153 0.84543579 0.89033829 0.89732153 0.65456421 M6_341_700_D2_0.04_e4 1 9.933849 0.000000 -0.035216 4.966925 3.592054 -0.017608 -3.772265 -0.000000 23.872650 Mg S O H 4 4 40 48 Direct configuration= 11 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06008316 0.87983368 0.25000000 0.93991684 0.12016632 0.75000000 0.42309011 0.89327249 0.12325329 0.68363740 0.89327249 0.37674671 0.57690989 0.10672751 0.87674671 0.31636260 0.10672751 0.62325329 0.17852827 0.18965827 0.13595202 0.63181348 0.18965827 0.36404798 0.82147173 0.81034173 0.86404798 0.36818652 0.81034173 0.63595202 0.54964415 0.88110149 0.16795820 0.56925436 0.88110149 0.33204180 0.45035585 0.11889851 0.83204180 0.43074564 0.11889851 0.66795820 0.42156405 0.98212660 0.06789849 0.59630936 0.98212660 0.43210151 0.57843595 0.01787340 0.93210151 0.40369064 0.01787340 0.56789849 0.53668055 0.52496600 0.11828866 0.93835346 0.52496600 0.38171134 0.46331945 0.47503400 0.88171134 0.06164654 0.47503400 0.61828866 0.86975601 0.44061244 0.04608888 0.68963155 0.44061244 0.45391112 0.13024399 0.55938756 0.95391112 0.31036845 0.55938756 0.54608888 0.20654063 0.65695956 0.06926985 0.13649981 0.65695956 0.43073015 0.79345937 0.34304044 0.93073015 0.86350019 0.34304044 0.56926985 0.75548214 0.10891341 0.02110612 0.13560445 0.10891341 0.47889388 0.24451786 0.89108659 0.97889388 0.86439555 0.89108659 0.52110612 0.73162263 0.29730910 0.28036030 0.97106827 0.29730910 0.21963970 0.26837737 0.70269090 0.71963970 0.02893173 0.70269090 0.78036030 0.13540936 0.49103058 0.28201221 0.37356006 0.49103058 0.21798779 0.86459064 0.50896942 0.71798779 0.62643994 0.50896942 0.78201221 0.91324423 0.88252089 0.17919712 0.20423490 0.88252089 0.32080288 0.08675577 0.11747911 0.82080288 0.79576510 0.11747911 0.67919712 0.96740871 0.37690105 0.07972821 0.65569024 0.37690105 0.42027179 0.03259129 0.62309895 0.92027179 0.34430976 0.62309895 0.57972821 0.70847127 0.64828158 0.05559416 0.64324715 0.64828158 0.44440584 0.29152873 0.35171842 0.94440584 0.35675285 0.35171842 0.55559416 0.27587062 0.41784878 0.06648643 0.30628061 0.41784878 0.43351357 0.72412938 0.58215122 0.93351357 0.69371939 0.58215122 0.56648643 0.32316108 0.60514073 0.09079049 0.07169819 0.60514073 0.40920951 0.67683892 0.39485927 0.90920951 0.92830181 0.39485927 0.59079049 0.65884113 0.27341933 0.05208227 0.06773955 0.27341933 0.44791773 0.34115887 0.72658067 0.94791773 0.93226045 0.72658067 0.55208227 0.68991052 0.06735840 0.99593404 0.24273109 0.06735840 0.50406596 0.31008948 0.93264160 0.00406596 0.75726891 0.93264160 0.49593404 0.73047740 0.19928554 0.30965893 0.07023705 0.19928554 0.19034107 0.26952260 0.80071446 0.69034107 0.92976295 0.80071446 0.80965893 0.67203236 0.51691012 0.29843698 0.81105751 0.51691012 0.20156302 0.32796764 0.48308988 0.70156302 0.18894249 0.48308988 0.79843698 0.28902819 0.26747381 0.30159360 0.44349801 0.26747381 0.19840640 0.71097181 0.73252619 0.69840640 0.55650199 0.73252619 0.80159360 0.07293240 0.42806120 0.26491773 0.49900640 0.42806120 0.23508227 0.92706760 0.57193880 0.73508227 0.50099360 0.57193880 0.76491773 0.00643977 0.65440382 0.15702031 0.33915640 0.65440382 0.34297969 0.99356023 0.34559618 0.84297969 0.66084360 0.34559618 0.65702031 0.78768357 0.10268978 0.15457113 0.10962665 0.10268978 0.34542887 0.21231643 0.89731022 0.84542887 0.89037335 0.89731022 0.65457113 M6_341_700_D2_0.04_e4 1 9.930071 0.000000 -0.033740 4.965035 3.593299 -0.016870 -3.767301 -0.000000 23.867203 Mg S O H 4 4 40 48 Direct configuration= 12 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06019938 0.87960125 0.25000000 0.93980062 0.12039875 0.75000000 0.42314213 0.89316293 0.12326076 0.68369495 0.89316293 0.37673924 0.57685787 0.10683707 0.87673924 0.31630505 0.10683707 0.62326076 0.17848719 0.18964237 0.13592377 0.63187045 0.18964237 0.36407623 0.82151281 0.81035763 0.86407623 0.36812955 0.81035763 0.63592377 0.54965077 0.88136176 0.16796506 0.56898747 0.88136176 0.33203494 0.45034923 0.11863824 0.83203494 0.43101253 0.11863824 0.66796506 0.42155463 0.98216296 0.06790611 0.59628241 0.98216296 0.43209389 0.57844537 0.01783704 0.93209389 0.40371759 0.01783704 0.56790611 0.53675556 0.52481681 0.11828731 0.93842763 0.52481681 0.38171269 0.46324444 0.47518319 0.88171269 0.06157237 0.47518319 0.61828731 0.86970785 0.44055161 0.04605728 0.68974055 0.44055161 0.45394272 0.13029215 0.55944839 0.95394272 0.31025945 0.55944839 0.54605728 0.20627307 0.65708725 0.06928200 0.13663968 0.65708725 0.43071800 0.79372693 0.34291275 0.93071800 0.86336032 0.34291275 0.56928200 0.75545521 0.10888927 0.02108773 0.13565552 0.10888927 0.47891227 0.24454479 0.89111073 0.97891227 0.86434448 0.89111073 0.52108773 0.73163288 0.29709305 0.28037155 0.97127407 0.29709305 0.21962845 0.26836712 0.70290695 0.71962845 0.02872593 0.70290695 0.78037155 0.13519005 0.49115417 0.28195141 0.37365578 0.49115417 0.21804859 0.86480995 0.50884583 0.71804859 0.62634422 0.50884583 0.78195141 0.91332310 0.88253525 0.17917649 0.20414166 0.88253525 0.32082351 0.08667690 0.11746475 0.82082351 0.79585834 0.11746475 0.67917649 0.96745727 0.37681216 0.07968772 0.65573057 0.37681216 0.42031228 0.03254273 0.62318784 0.92031228 0.34426943 0.62318784 0.57968772 0.70832679 0.64836210 0.05550619 0.64331110 0.64836210 0.44449381 0.29167321 0.35163790 0.94449381 0.35668890 0.35163790 0.55550619 0.27556437 0.41804314 0.06643855 0.30639250 0.41804314 0.43356145 0.72443563 0.58195686 0.93356145 0.69360750 0.58195686 0.56643855 0.32292575 0.60538254 0.09078998 0.07169171 0.60538254 0.40921002 0.67707425 0.39461746 0.90921002 0.92830829 0.39461746 0.59078998 0.65882816 0.27343733 0.05206268 0.06773452 0.27343733 0.44793732 0.34117184 0.72656267 0.94793732 0.93226548 0.72656267 0.55206268 0.68964071 0.06772552 0.99589264 0.24263377 0.06772552 0.50410736 0.31035929 0.93227448 0.00410736 0.75736623 0.93227448 0.49589264 0.73080940 0.19880328 0.30972056 0.07038730 0.19880328 0.19027944 0.26919060 0.80119672 0.69027944 0.92961270 0.80119672 0.80972056 0.67214276 0.51671165 0.29840083 0.81114559 0.51671165 0.20159917 0.32785724 0.48328835 0.70159917 0.18885441 0.48328835 0.79840083 0.28865801 0.26784942 0.30158541 0.44349258 0.26784942 0.19841459 0.71134199 0.73215058 0.69841459 0.55650742 0.73215058 0.80158541 0.07278650 0.42804529 0.26480350 0.49916821 0.42804529 0.23519650 0.92721350 0.57195471 0.73519650 0.50083179 0.57195471 0.76480350 0.00641472 0.65450907 0.15696145 0.33907620 0.65450907 0.34303855 0.99358528 0.34549093 0.84303855 0.66092380 0.34549093 0.65696145 0.78775481 0.10272372 0.15459189 0.10952147 0.10272372 0.34540811 0.21224519 0.89727628 0.84540811 0.89047853 0.89727628 0.65459189 M6_341_700_D2_0.04_e4 1 9.922513 0.000000 -0.030787 4.961257 3.595790 -0.015394 -3.757373 -0.000000 23.856308 Mg S O H 4 4 40 48 Direct configuration= 13 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06043174 0.87913653 0.25000000 0.93956826 0.12086347 0.75000000 0.42324612 0.89294387 0.12327570 0.68381001 0.89294387 0.37672430 0.57675388 0.10705613 0.87672430 0.31618999 0.10705613 0.62327570 0.17840500 0.18961059 0.13586727 0.63198442 0.18961059 0.36413273 0.82159500 0.81038941 0.86413273 0.36801558 0.81038941 0.63586727 0.54966420 0.88188213 0.16797876 0.56845368 0.88188213 0.33202124 0.45033580 0.11811787 0.83202124 0.43154632 0.11811787 0.66797876 0.42153580 0.98223567 0.06792135 0.59622853 0.98223567 0.43207865 0.57846420 0.01776433 0.93207865 0.40377147 0.01776433 0.56792135 0.53690554 0.52451853 0.11828462 0.93857593 0.52451853 0.38171538 0.46309446 0.47548147 0.88171538 0.06142407 0.47548147 0.61828462 0.86961147 0.44042998 0.04599409 0.68995855 0.44042998 0.45400591 0.13038853 0.55957002 0.95400591 0.31004145 0.55957002 0.54599409 0.20573784 0.65734253 0.06930633 0.13691962 0.65734253 0.43069367 0.79426216 0.34265747 0.93069367 0.86308038 0.34265747 0.56930633 0.75540132 0.10884101 0.02105094 0.13575767 0.10884101 0.47894906 0.24459868 0.89115899 0.97894906 0.86424233 0.89115899 0.52105094 0.73165322 0.29666112 0.28039409 0.97168566 0.29666112 0.21960591 0.26834678 0.70333888 0.71960591 0.02831434 0.70333888 0.78039409 0.13475142 0.49140126 0.28182978 0.37384732 0.49140126 0.21817022 0.86524858 0.50859874 0.71817022 0.62615268 0.50859874 0.78182978 0.91348093 0.88256398 0.17913520 0.20395510 0.88256398 0.32086480 0.08651907 0.11743602 0.82086480 0.79604490 0.11743602 0.67913520 0.96755438 0.37663443 0.07960673 0.65581118 0.37663443 0.42039327 0.03244562 0.62336557 0.92039327 0.34418882 0.62336557 0.57960673 0.70803787 0.64852309 0.05533025 0.64343904 0.64852309 0.44466975 0.29196213 0.35147691 0.94466975 0.35656096 0.35147691 0.55533025 0.27495182 0.41843173 0.06634279 0.30661646 0.41843173 0.43365721 0.72504818 0.58156827 0.93365721 0.69338354 0.58156827 0.56634279 0.32245510 0.60586600 0.09078897 0.07167890 0.60586600 0.40921103 0.67754490 0.39413400 0.90921103 0.92832110 0.39413400 0.59078897 0.65880224 0.27347331 0.05202349 0.06772445 0.27347331 0.44797651 0.34119776 0.72652669 0.94797651 0.93227555 0.72652669 0.55202349 0.68910120 0.06845951 0.99580983 0.24243929 0.06845951 0.50419017 0.31089880 0.93154049 0.00419017 0.75756071 0.93154049 0.49580983 0.73147325 0.19783911 0.30984382 0.07068763 0.19783911 0.19015618 0.26852675 0.80216089 0.69015618 0.92931237 0.80216089 0.80984382 0.67236352 0.51631484 0.29832850 0.81132165 0.51631484 0.20167150 0.32763648 0.48368516 0.70167150 0.18867835 0.48368516 0.79832850 0.28791765 0.26860038 0.30156907 0.44348197 0.26860038 0.19843093 0.71208235 0.73139962 0.69843093 0.55651803 0.73139962 0.80156907 0.07249469 0.42801347 0.26457502 0.49949184 0.42801347 0.23542498 0.92750531 0.57198653 0.73542498 0.50050816 0.57198653 0.76457502 0.00636473 0.65471949 0.15684369 0.33891577 0.65471949 0.34315631 0.99363527 0.34528051 0.84315631 0.66108423 0.34528051 0.65684369 0.78789735 0.10279158 0.15463341 0.10931108 0.10279158 0.34536659 0.21210265 0.89720842 0.84536659 0.89068892 0.89720842 0.65463341 M6_341_700_D2_0.04_e4 1 9.921894 0.000000 -0.030725 4.960947 3.596033 -0.015363 -3.756987 -0.000000 23.857483 Mg S O H 4 4 40 48 Direct configuration= 14 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06046209 0.87907584 0.25000000 0.93953791 0.12092416 0.75000000 0.42323747 0.89302020 0.12326489 0.68374233 0.89302020 0.37673511 0.57676253 0.10697980 0.87673511 0.31625767 0.10697980 0.62326489 0.17842394 0.18953797 0.13587535 0.63203810 0.18953797 0.36412465 0.82157606 0.81046203 0.86412465 0.36796190 0.81046203 0.63587535 0.54966468 0.88186635 0.16798255 0.56846897 0.88186635 0.33201745 0.45033532 0.11813365 0.83201745 0.43153103 0.11813365 0.66798255 0.42157830 0.98217718 0.06790689 0.59624452 0.98217718 0.43209311 0.57842170 0.01782282 0.93209311 0.40375548 0.01782282 0.56790689 0.53688762 0.52457129 0.11829142 0.93854109 0.52457129 0.38170858 0.46311238 0.47542871 0.88170858 0.06145891 0.47542871 0.61829142 0.86958056 0.44047007 0.04598672 0.68994937 0.44047007 0.45401328 0.13041944 0.55952993 0.95401328 0.31005063 0.55952993 0.54598672 0.20568287 0.65735722 0.06931420 0.13695991 0.65735722 0.43068580 0.79431713 0.34264278 0.93068580 0.86304009 0.34264278 0.56931420 0.75541319 0.10883263 0.02104652 0.13575419 0.10883263 0.47895348 0.24458681 0.89116737 0.97895348 0.86424581 0.89116737 0.52104652 0.73173585 0.29650143 0.28039967 0.97176272 0.29650143 0.21960033 0.26826415 0.70349857 0.71960033 0.02823728 0.70349857 0.78039967 0.13469667 0.49143468 0.28182401 0.37386865 0.49143468 0.21817599 0.86530333 0.50856532 0.71817599 0.62613135 0.50856532 0.78182401 0.91352115 0.88253733 0.17913733 0.20394153 0.88253733 0.32086267 0.08647885 0.11746267 0.82086267 0.79605847 0.11746267 0.67913733 0.96755933 0.37663598 0.07960426 0.65580469 0.37663598 0.42039574 0.03244067 0.62336402 0.92039574 0.34419531 0.62336402 0.57960426 0.70801487 0.64853774 0.05531711 0.64344739 0.64853774 0.44468289 0.29198513 0.35146226 0.94468289 0.35655261 0.35146226 0.55531711 0.27489236 0.41849755 0.06633714 0.30661010 0.41849755 0.43366286 0.72510764 0.58150245 0.93366286 0.69338990 0.58150245 0.56633714 0.32243418 0.60586423 0.09079383 0.07170158 0.60586423 0.40920617 0.67756582 0.39413577 0.90920617 0.92829842 0.39413577 0.59079383 0.65876701 0.27349489 0.05202030 0.06773810 0.27349489 0.44797970 0.34123299 0.72650511 0.94797970 0.93226190 0.72650511 0.55202030 0.68901417 0.06855689 0.99580127 0.24242894 0.06855689 0.50419873 0.31098583 0.93144311 0.00419873 0.75757106 0.93144311 0.49580127 0.73150361 0.19779812 0.30985015 0.07069826 0.19779812 0.19014985 0.26849639 0.80220188 0.69014985 0.92930174 0.80220188 0.80985015 0.67232878 0.51638371 0.29832756 0.81128751 0.51638371 0.20167244 0.32767122 0.48361629 0.70167244 0.18871249 0.48361629 0.79832756 0.28784447 0.26865011 0.30156430 0.44350542 0.26865011 0.19843570 0.71215553 0.73134989 0.69843570 0.55649458 0.73134989 0.80156430 0.07247887 0.42799546 0.26455009 0.49952567 0.42799546 0.23544991 0.92752113 0.57200454 0.73544991 0.50047433 0.57200454 0.76455009 0.00633831 0.65478518 0.15682867 0.33887651 0.65478518 0.34317133 0.99366169 0.34521482 0.84317133 0.66112349 0.34521482 0.65682867 0.78789853 0.10279566 0.15462372 0.10930581 0.10279566 0.34537628 0.21210147 0.89720434 0.84537628 0.89069419 0.89720434 0.65462372 M6_341_700_D2_0.04_e4 1 9.920035 0.000000 -0.030540 4.960017 3.596761 -0.015270 -3.755826 -0.000000 23.861009 Mg S O H 4 4 40 48 Direct configuration= 15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06055312 0.87889377 0.25000000 0.93944688 0.12110623 0.75000000 0.42321155 0.89324916 0.12323246 0.68353929 0.89324916 0.37676754 0.57678845 0.10675084 0.87676754 0.31646071 0.10675084 0.62323246 0.17848075 0.18932011 0.13589959 0.63219915 0.18932011 0.36410041 0.82151925 0.81067989 0.86410041 0.36780085 0.81067989 0.63589959 0.54966611 0.88181903 0.16799394 0.56851486 0.88181903 0.33200606 0.45033389 0.11818097 0.83200606 0.43148514 0.11818097 0.66799394 0.42170581 0.98200171 0.06786349 0.59629248 0.98200171 0.43213651 0.57829419 0.01799829 0.93213651 0.40370752 0.01799829 0.56786349 0.53683388 0.52472957 0.11831181 0.93843656 0.52472957 0.38168819 0.46316612 0.47527043 0.88168819 0.06156344 0.47527043 0.61831181 0.86948783 0.44059033 0.04596461 0.68992184 0.44059033 0.45403539 0.13051217 0.55940967 0.95403539 0.31007816 0.55940967 0.54596461 0.20551792 0.65740129 0.06933780 0.13708079 0.65740129 0.43066220 0.79448208 0.34259871 0.93066220 0.86291921 0.34259871 0.56933780 0.75544878 0.10880747 0.02103327 0.13574374 0.10880747 0.47896673 0.24455122 0.89119253 0.97896673 0.86425626 0.89119253 0.52103327 0.73198372 0.29602242 0.28041641 0.97199387 0.29602242 0.21958359 0.26801628 0.70397758 0.71958359 0.02800613 0.70397758 0.78041641 0.13453244 0.49153491 0.28180668 0.37393265 0.49153491 0.21819332 0.86546756 0.50846509 0.71819332 0.62606735 0.50846509 0.78180668 0.91364181 0.88245738 0.17914371 0.20390082 0.88245738 0.32085629 0.08635819 0.11754262 0.82085629 0.79609918 0.11754262 0.67914371 0.96757416 0.37664063 0.07959684 0.65578521 0.37664063 0.42040316 0.03242584 0.62335937 0.92040316 0.34421479 0.62335937 0.57959684 0.70794588 0.64858168 0.05527772 0.64347244 0.64858168 0.44472228 0.29205412 0.35141832 0.94472228 0.35652756 0.35141832 0.55527772 0.27471399 0.41869501 0.06632017 0.30659101 0.41869501 0.43367983 0.72528601 0.58130499 0.93367983 0.69340899 0.58130499 0.56632017 0.32237143 0.60585893 0.09080842 0.07176964 0.60585893 0.40919158 0.67762857 0.39414107 0.90919158 0.92823036 0.39414107 0.59080842 0.65866134 0.27355960 0.05201071 0.06777906 0.27355960 0.44798929 0.34133866 0.72644040 0.94798929 0.93222094 0.72644040 0.55201071 0.68875307 0.06884903 0.99577559 0.24239790 0.06884903 0.50422441 0.31124693 0.93115097 0.00422441 0.75760210 0.93115097 0.49577559 0.73159466 0.19767517 0.30986913 0.07073016 0.19767517 0.19013087 0.26840534 0.80232483 0.69013087 0.92926984 0.80232483 0.80986913 0.67222457 0.51659033 0.29832475 0.81118510 0.51659033 0.20167525 0.32777543 0.48340967 0.70167525 0.18881490 0.48340967 0.79832475 0.28762491 0.26879930 0.30154998 0.44357579 0.26879930 0.19845002 0.71237509 0.73120070 0.69845002 0.55642421 0.73120070 0.80154998 0.07243141 0.42794145 0.26447533 0.49962714 0.42794145 0.23552467 0.92756859 0.57205855 0.73552467 0.50037286 0.57205855 0.76447533 0.00625905 0.65498222 0.15678361 0.33875872 0.65498222 0.34321639 0.99374095 0.34501778 0.84321639 0.66124128 0.34501778 0.65678361 0.78790207 0.10280791 0.15459466 0.10929002 0.10280791 0.34540534 0.21209793 0.89719209 0.84540534 0.89070998 0.89719209 0.65459466 M6_341_700_D2_0.04_e4 1 9.919390 0.000000 -0.030476 4.959695 3.597013 -0.015238 -3.755424 -0.000000 23.862231 Mg S O H 4 4 40 48 Direct configuration= 16 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06058469 0.87883063 0.25000000 0.93941531 0.12116937 0.75000000 0.42320257 0.89332856 0.12322121 0.68346886 0.89332856 0.37677879 0.57679743 0.10667144 0.87677879 0.31653114 0.10667144 0.62322121 0.17850045 0.18924457 0.13590799 0.63225500 0.18924457 0.36409201 0.82149955 0.81075543 0.86409201 0.36774500 0.81075543 0.63590799 0.54966660 0.88180263 0.16799789 0.56853077 0.88180263 0.33200211 0.45033340 0.11819737 0.83200211 0.43146923 0.11819737 0.66799789 0.42175003 0.98194086 0.06784844 0.59630911 0.98194086 0.43215156 0.57824997 0.01805914 0.93215156 0.40369089 0.01805914 0.56784844 0.53681524 0.52478445 0.11831888 0.93840031 0.52478445 0.38168112 0.46318476 0.47521555 0.88168112 0.06159969 0.47521555 0.61831888 0.86945567 0.44063203 0.04595695 0.68991230 0.44063203 0.45404305 0.13054433 0.55936797 0.95404305 0.31008770 0.55936797 0.54595695 0.20546070 0.65741657 0.06934599 0.13712273 0.65741657 0.43065401 0.79453930 0.34258343 0.93065401 0.86287727 0.34258343 0.56934599 0.75546113 0.10879875 0.02102867 0.13574011 0.10879875 0.47897133 0.24453887 0.89120125 0.97897133 0.86425989 0.89120125 0.52102867 0.73206967 0.29585631 0.28042222 0.97207402 0.29585631 0.21957778 0.26793033 0.70414369 0.71957778 0.02792598 0.70414369 0.78042222 0.13447548 0.49156966 0.28180068 0.37395486 0.49156966 0.21819932 0.86552452 0.50843034 0.71819932 0.62604514 0.50843034 0.78180068 0.91368366 0.88242965 0.17914593 0.20388669 0.88242965 0.32085407 0.08631634 0.11757035 0.82085407 0.79611331 0.11757035 0.67914593 0.96757930 0.37664224 0.07959427 0.65577846 0.37664224 0.42040573 0.03242070 0.62335776 0.92040573 0.34422154 0.62335776 0.57959427 0.70792195 0.64859692 0.05526405 0.64348113 0.64859692 0.44473595 0.29207805 0.35140308 0.94473595 0.35651887 0.35140308 0.55526405 0.27465212 0.41876348 0.06631428 0.30658441 0.41876348 0.43368572 0.72534788 0.58123652 0.93368572 0.69341559 0.58123652 0.56631428 0.32234966 0.60585709 0.09081348 0.07179325 0.60585709 0.40918652 0.67765034 0.39414291 0.90918652 0.92820675 0.39414291 0.59081348 0.65862468 0.27358204 0.05200739 0.06779328 0.27358204 0.44799261 0.34137532 0.72641796 0.94799261 0.93220672 0.72641796 0.55200739 0.68866252 0.06895033 0.99576668 0.24238715 0.06895033 0.50423332 0.31133748 0.93104967 0.00423332 0.75761285 0.93104967 0.49576668 0.73162623 0.19763254 0.30987572 0.07074122 0.19763254 0.19012428 0.26837377 0.80236746 0.69012428 0.92925878 0.80236746 0.80987572 0.67218843 0.51666197 0.29832378 0.81114959 0.51666197 0.20167622 0.32781157 0.48333803 0.70167622 0.18885041 0.48333803 0.79832378 0.28754876 0.26885103 0.30154502 0.44360021 0.26885103 0.19845498 0.71245124 0.73114897 0.69845498 0.55639979 0.73114897 0.80154502 0.07241494 0.42792272 0.26444940 0.49966233 0.42792272 0.23555060 0.92758506 0.57207728 0.73555060 0.50033767 0.57207728 0.76444940 0.00623158 0.65505054 0.15676798 0.33871787 0.65505054 0.34323202 0.99376842 0.34494946 0.84323202 0.66128213 0.34494946 0.65676798 0.78790330 0.10281216 0.15458458 0.10928454 0.10281216 0.34541542 0.21209670 0.89718784 0.84541542 0.89071546 0.89718784 0.65458458 M6_341_700_D2_0.04_e4 1 9.918629 0.000000 -0.030661 4.959315 3.597193 -0.015330 -3.755576 -0.000000 23.863752 Mg S O H 4 4 40 48 Direct configuration= 17 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06061700 0.87876602 0.25000000 0.93938300 0.12123398 0.75000000 0.42319932 0.89335646 0.12321380 0.68344422 0.89335646 0.37678620 0.57680068 0.10664354 0.87678620 0.31655578 0.10664354 0.62321380 0.17853435 0.18915915 0.13591486 0.63230650 0.18915915 0.36408514 0.82146565 0.81084085 0.86408514 0.36769350 0.81084085 0.63591486 0.54966727 0.88178208 0.16800036 0.56855065 0.88178208 0.33199964 0.45033273 0.11821792 0.83199964 0.43144935 0.11821792 0.66800036 0.42179908 0.98188103 0.06782979 0.59631989 0.98188103 0.43217021 0.57820092 0.01811897 0.93217021 0.40368011 0.01811897 0.56782979 0.53677791 0.52489358 0.11832449 0.93832851 0.52489358 0.38167551 0.46322209 0.47510642 0.88167551 0.06167149 0.47510642 0.61832449 0.86945219 0.44065703 0.04595438 0.68989078 0.44065703 0.45404562 0.13054781 0.55934297 0.95404562 0.31010922 0.55934297 0.54595438 0.20540926 0.65746555 0.06935937 0.13712519 0.65746555 0.43064063 0.79459074 0.34253445 0.93064063 0.86287481 0.34253445 0.56935937 0.75542784 0.10881832 0.02102247 0.13575384 0.10881832 0.47897753 0.24457216 0.89118168 0.97897753 0.86424616 0.89118168 0.52102247 0.73214484 0.29579093 0.28043353 0.97206423 0.29579093 0.21956647 0.26785516 0.70420907 0.71956647 0.02793577 0.70420907 0.78043353 0.13441937 0.49159876 0.28179719 0.37398186 0.49159876 0.21820281 0.86558063 0.50840124 0.71820281 0.62601814 0.50840124 0.78179719 0.91369578 0.88244627 0.17913886 0.20385796 0.88244627 0.32086114 0.08630422 0.11755373 0.82086114 0.79614204 0.11755373 0.67913886 0.96755962 0.37666837 0.07958786 0.65577201 0.37666837 0.42041214 0.03244038 0.62333163 0.92041214 0.34422799 0.62333163 0.57958786 0.70789666 0.64861834 0.05525398 0.64348500 0.64861834 0.44474602 0.29210334 0.35138166 0.94474602 0.35651500 0.35138166 0.55525398 0.27460435 0.41880262 0.06630928 0.30659303 0.41880262 0.43369072 0.72539565 0.58119738 0.93369072 0.69340697 0.58119738 0.56630928 0.32232358 0.60584314 0.09081782 0.07183328 0.60584314 0.40918218 0.67767642 0.39415686 0.90918218 0.92816672 0.39415686 0.59081782 0.65859773 0.27358250 0.05200006 0.06781977 0.27358250 0.44799994 0.34140227 0.72641750 0.94799994 0.93218023 0.72641750 0.55200006 0.68858768 0.06906306 0.99576458 0.24234926 0.06906306 0.50423542 0.31141232 0.93093694 0.00423542 0.75765074 0.93093694 0.49576458 0.73164541 0.19759422 0.30988376 0.07076036 0.19759422 0.19011624 0.26835459 0.80240578 0.69011624 0.92923964 0.80240578 0.80988376 0.67216442 0.51666167 0.29831734 0.81117391 0.51666167 0.20168266 0.32783558 0.48333833 0.70168266 0.18882609 0.48333833 0.79831734 0.28747556 0.26889116 0.30153886 0.44363328 0.26889116 0.19846114 0.71252444 0.73110884 0.69846114 0.55636672 0.73110884 0.80153886 0.07240442 0.42789893 0.26442382 0.49969665 0.42789893 0.23557618 0.92759558 0.57210107 0.73557618 0.50030335 0.57210107 0.76442382 0.00619981 0.65513183 0.15675399 0.33866835 0.65513183 0.34324601 0.99380019 0.34486817 0.84324601 0.66133165 0.34486817 0.65675399 0.78792964 0.10276787 0.15457769 0.10930249 0.10276787 0.34542231 0.21207036 0.89723213 0.84542231 0.89069751 0.89723213 0.65457769 M6_341_700_D2_0.04_e4 1 9.916348 0.000000 -0.031216 4.958174 3.597730 -0.015608 -3.756033 -0.000000 23.868314 Mg S O H 4 4 40 48 Direct configuration= 18 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06071391 0.87857219 0.25000000 0.93928609 0.12142781 0.75000000 0.42318958 0.89344013 0.12319158 0.68337029 0.89344013 0.37680842 0.57681042 0.10655987 0.87680842 0.31662971 0.10655987 0.62319158 0.17863607 0.18890292 0.13593546 0.63246101 0.18890292 0.36406454 0.82136393 0.81109708 0.86406454 0.36753899 0.81109708 0.63593546 0.54966927 0.88172045 0.16800777 0.56861027 0.88172045 0.33199223 0.45033073 0.11827955 0.83199223 0.43138973 0.11827955 0.66800777 0.42194622 0.98170157 0.06777385 0.59635221 0.98170157 0.43222615 0.57805378 0.01829843 0.93222615 0.40364779 0.01829843 0.56777385 0.53666594 0.52522093 0.11834132 0.93811313 0.52522093 0.38165868 0.46333406 0.47477907 0.88165868 0.06188687 0.47477907 0.61834132 0.86944177 0.44073201 0.04594666 0.68982623 0.44073201 0.45405334 0.13055823 0.55926799 0.95405334 0.31017377 0.55926799 0.54594666 0.20525491 0.65761251 0.06939951 0.13713258 0.65761251 0.43060049 0.79474509 0.34238749 0.93060049 0.86286742 0.34238749 0.56939951 0.75532796 0.10887701 0.02100388 0.13579503 0.10887701 0.47899612 0.24467204 0.89112299 0.97899612 0.86420497 0.89112299 0.52100388 0.73237037 0.29559480 0.28046747 0.97203482 0.29559480 0.21953253 0.26762963 0.70440520 0.71953253 0.02796518 0.70440520 0.78046747 0.13425105 0.49168605 0.28178673 0.37406290 0.49168605 0.21821327 0.86574895 0.50831395 0.71821327 0.62593710 0.50831395 0.78178673 0.91373216 0.88249610 0.17911767 0.20377175 0.88249610 0.32088233 0.08626784 0.11750390 0.82088233 0.79622825 0.11750390 0.67911767 0.96750059 0.37674674 0.07956861 0.65575267 0.37674674 0.42043139 0.03249941 0.62325326 0.92043139 0.34424733 0.62325326 0.57956861 0.70782080 0.64868258 0.05522377 0.64349662 0.64868258 0.44477623 0.29217920 0.35131742 0.94477623 0.35650338 0.35131742 0.55522377 0.27446104 0.41892005 0.06629426 0.30661892 0.41892005 0.43370574 0.72553896 0.58107995 0.93370574 0.69338108 0.58107995 0.56629426 0.32224534 0.60580127 0.09083084 0.07195339 0.60580127 0.40916916 0.67775466 0.39419873 0.90916916 0.92804661 0.39419873 0.59083084 0.65851687 0.27358385 0.05197806 0.06789927 0.27358385 0.44802194 0.34148313 0.72641615 0.94802194 0.93210073 0.72641615 0.55197806 0.68836318 0.06940122 0.99575827 0.24223560 0.06940122 0.50424173 0.31163682 0.93059878 0.00424173 0.75776440 0.93059878 0.49575827 0.73170294 0.19747927 0.30990788 0.07081778 0.19747927 0.19009212 0.26829706 0.80252073 0.69009212 0.92918222 0.80252073 0.80990788 0.67209238 0.51666075 0.29829803 0.81124686 0.51666075 0.20170197 0.32790762 0.48333925 0.70170197 0.18875314 0.48333925 0.79829803 0.28725596 0.26901152 0.30152040 0.44373252 0.26901152 0.19847960 0.71274404 0.73098848 0.69847960 0.55626748 0.73098848 0.80152040 0.07237284 0.42782755 0.26434708 0.49979961 0.42782755 0.23565292 0.92762716 0.57217245 0.73565292 0.50020039 0.57217245 0.76434708 0.00610450 0.65537569 0.15671203 0.33851980 0.65537569 0.34328797 0.99389550 0.34462431 0.84328797 0.66148020 0.34462431 0.65671203 0.78800866 0.10263500 0.15455701 0.10935634 0.10263500 0.34544299 0.21199134 0.89736500 0.84544299 0.89064366 0.89736500 0.65455701 M6_341_700_D2_0.04_e4 1 9.911785 0.000000 -0.032325 4.955893 3.598806 -0.016163 -3.756947 -0.000000 23.877437 Mg S O H 4 4 40 48 Direct configuration= 19 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06090771 0.87818459 0.25000000 0.93909229 0.12181541 0.75000000 0.42317011 0.89360747 0.12314714 0.68322242 0.89360747 0.37685286 0.57682989 0.10639253 0.87685286 0.31677758 0.10639253 0.62314714 0.17883946 0.18839054 0.13597666 0.63277001 0.18839054 0.36402334 0.82116054 0.81160946 0.86402334 0.36722999 0.81160946 0.63597666 0.54967325 0.88159722 0.16802259 0.56872953 0.88159722 0.33197741 0.45032675 0.11840278 0.83197741 0.43127047 0.11840278 0.66802259 0.42224051 0.98134268 0.06766200 0.59641681 0.98134268 0.43233800 0.57775949 0.01865732 0.93233800 0.40358319 0.01865732 0.56766200 0.53644207 0.52587555 0.11837498 0.93768238 0.52587555 0.38162502 0.46355793 0.47412445 0.88162502 0.06231762 0.47412445 0.61837498 0.86942094 0.44088194 0.04593123 0.68969712 0.44088194 0.45406877 0.13057906 0.55911806 0.95406877 0.31030288 0.55911806 0.54593123 0.20494621 0.65790636 0.06947978 0.13714743 0.65790636 0.43052022 0.79505379 0.34209364 0.93052022 0.86285257 0.34209364 0.56947978 0.75512818 0.10899437 0.02096670 0.13587745 0.10899437 0.47903330 0.24487182 0.89100563 0.97903330 0.86412255 0.89100563 0.52096670 0.73282146 0.29520261 0.28053533 0.97197593 0.29520261 0.21946467 0.26717854 0.70479739 0.71946467 0.02802407 0.70479739 0.78053533 0.13391437 0.49186060 0.28176581 0.37422503 0.49186060 0.21823419 0.86608563 0.50813940 0.71823419 0.62577497 0.50813940 0.78176581 0.91380495 0.88259576 0.17907531 0.20359930 0.88259576 0.32092469 0.08619505 0.11740424 0.82092469 0.79640070 0.11740424 0.67907531 0.96738252 0.37690346 0.07953014 0.65571402 0.37690346 0.42046986 0.03261748 0.62309654 0.92046986 0.34428598 0.62309654 0.57953014 0.70766907 0.64881104 0.05516336 0.64351989 0.64881104 0.44483664 0.29233093 0.35118896 0.94483664 0.35648011 0.35118896 0.55516336 0.27417439 0.41915486 0.06626424 0.30667076 0.41915486 0.43373576 0.72582561 0.58084514 0.93373576 0.69332924 0.58084514 0.56626424 0.32208880 0.60571754 0.09085688 0.07219365 0.60571754 0.40914312 0.67791120 0.39428246 0.90914312 0.92780635 0.39428246 0.59085688 0.65835512 0.27358657 0.05193407 0.06805831 0.27358657 0.44806593 0.34164488 0.72641343 0.94806593 0.93194169 0.72641343 0.55193407 0.68791419 0.07007745 0.99574566 0.24200836 0.07007745 0.50425434 0.31208581 0.92992255 0.00425434 0.75799164 0.92992255 0.49574566 0.73181797 0.19724941 0.30995612 0.07093261 0.19724941 0.19004388 0.26818203 0.80275059 0.69004388 0.92906739 0.80275059 0.80995612 0.67194827 0.51665892 0.29825941 0.81139281 0.51665892 0.20174059 0.32805173 0.48334108 0.70174059 0.18860719 0.48334108 0.79825941 0.28681670 0.26925221 0.30148349 0.44393109 0.26925221 0.19851651 0.71318330 0.73074779 0.69851651 0.55606891 0.73074779 0.80148349 0.07230965 0.42768481 0.26419363 0.50000554 0.42768481 0.23580637 0.92769035 0.57231519 0.73580637 0.49999446 0.57231519 0.76419363 0.00591395 0.65586332 0.15662811 0.33822272 0.65586332 0.34337189 0.99408605 0.34413668 0.84337189 0.66177728 0.34413668 0.65662811 0.78816668 0.10236932 0.15451565 0.10946400 0.10236932 0.34548435 0.21183332 0.89763068 0.84548435 0.89053600 0.89763068 0.65451565 M6_341_700_D2_0.04_e4 1 9.913941 0.000000 -0.031801 4.956970 3.598298 -0.015901 -3.756516 -0.000000 23.873127 Mg S O H 4 4 40 48 Direct configuration= 20 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06081619 0.87836762 0.25000000 0.93918381 0.12163238 0.75000000 0.42317928 0.89352845 0.12316812 0.68329227 0.89352845 0.37683188 0.57682072 0.10647155 0.87683188 0.31670773 0.10647155 0.62316812 0.17874344 0.18863250 0.13595721 0.63262407 0.18863250 0.36404279 0.82125656 0.81136750 0.86404279 0.36737593 0.81136750 0.63595721 0.54967140 0.88165541 0.16801559 0.56867319 0.88165541 0.33198441 0.45032860 0.11834459 0.83198441 0.43132681 0.11834459 0.66801559 0.42210149 0.98151215 0.06771481 0.59638635 0.98151215 0.43228519 0.57789851 0.01848785 0.93228519 0.40361365 0.01848785 0.56771481 0.53654775 0.52556643 0.11835909 0.93788583 0.52556643 0.38164091 0.46345225 0.47443357 0.88164091 0.06211417 0.47443357 0.61835909 0.86943076 0.44081114 0.04593851 0.68975810 0.44081114 0.45406149 0.13056924 0.55918886 0.95406149 0.31024190 0.55918886 0.54593851 0.20509204 0.65776760 0.06944188 0.13714036 0.65776760 0.43055812 0.79490796 0.34223240 0.93055812 0.86285964 0.34223240 0.56944188 0.75522257 0.10893895 0.02098426 0.13583848 0.10893895 0.47901574 0.24477743 0.89106105 0.97901574 0.86416152 0.89106105 0.52098426 0.73260836 0.29538781 0.28050328 0.97200383 0.29538781 0.21949672 0.26739164 0.70461219 0.71949672 0.02799617 0.70461219 0.78050328 0.13407345 0.49177818 0.28177569 0.37414838 0.49177818 0.21822431 0.86592655 0.50822182 0.71822431 0.62585162 0.50822182 0.78177569 0.91377053 0.88254870 0.17909531 0.20368078 0.88254870 0.32090469 0.08622947 0.11745130 0.82090469 0.79631922 0.11745130 0.67909531 0.96743829 0.37682945 0.07954830 0.65573226 0.37682945 0.42045170 0.03256171 0.62317055 0.92045170 0.34426774 0.62317055 0.57954830 0.70774075 0.64875038 0.05519188 0.64350887 0.64875038 0.44480812 0.29225925 0.35124962 0.94480812 0.35649113 0.35124962 0.55519188 0.27430981 0.41904398 0.06627842 0.30664622 0.41904398 0.43372158 0.72569019 0.58095602 0.93372158 0.69335378 0.58095602 0.56627842 0.32216280 0.60575708 0.09084459 0.07208012 0.60575708 0.40915541 0.67783720 0.39424292 0.90915541 0.92791988 0.39424292 0.59084459 0.65843156 0.27358529 0.05195484 0.06798315 0.27358529 0.44804516 0.34156844 0.72641471 0.94804516 0.93201685 0.72641471 0.55195484 0.68812625 0.06975813 0.99575162 0.24211562 0.06975813 0.50424838 0.31187375 0.93024187 0.00424838 0.75788438 0.93024187 0.49575162 0.73176365 0.19735796 0.30993335 0.07087839 0.19735796 0.19006665 0.26823635 0.80264204 0.69006665 0.92912161 0.80264204 0.80993335 0.67201637 0.51665979 0.29827765 0.81132384 0.51665979 0.20172235 0.32798363 0.48334021 0.70172235 0.18867616 0.48334021 0.79827765 0.28702424 0.26913855 0.30150093 0.44383720 0.26913855 0.19849907 0.71297576 0.73086145 0.69849907 0.55616280 0.73086145 0.80150093 0.07233954 0.42775222 0.26426609 0.49990825 0.42775222 0.23573391 0.92766046 0.57224778 0.73573391 0.50009175 0.57224778 0.76426609 0.00600391 0.65563305 0.15666773 0.33836303 0.65563305 0.34333227 0.99399609 0.34436695 0.84333227 0.66163697 0.34436695 0.65666773 0.78809205 0.10249478 0.15453518 0.10941317 0.10249478 0.34546482 0.21190795 0.89750522 0.84546482 0.89058683 0.89750522 0.65453518 M6_341_700_D2_0.04_e4 1 9.913359 0.000000 -0.031631 4.956679 3.598550 -0.015815 -3.755883 -0.000000 23.873498 Mg S O H 4 4 40 48 Direct configuration= 21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.50000000 0.06084213 0.87831575 0.25000000 0.93915787 0.12168425 0.75000000 0.42321538 0.89345211 0.12317061 0.68333251 0.89345211 0.37682939 0.57678462 0.10654789 0.87682939 0.31666749 0.10654789 0.62317061 0.17875182 0.18863260 0.13594766 0.63261559 0.18863260 0.36405234 0.82124818 0.81136740 0.86405234 0.36738441 0.81136740 0.63594766 0.54966359 0.88170639 0.16800920 0.56863002 0.88170639 0.33199080 0.45033641 0.11829361 0.83199080 0.43136998 0.11829361 0.66800920 0.42213016 0.98147917 0.06772126 0.59639067 0.98147917 0.43227874 0.57786984 0.01852083 0.93227874 0.40360933 0.01852083 0.56772126 0.53653732 0.52558100 0.11834858 0.93788169 0.52558100 0.38165142 0.46346268 0.47441900 0.88165142 0.06211831 0.47441900 0.61834858 0.86942827 0.44083866 0.04592866 0.68973307 0.44083866 0.45407134 0.13057173 0.55916134 0.95407134 0.31026693 0.55916134 0.54592866 0.20499905 0.65787820 0.06945462 0.13712275 0.65787820 0.43054538 0.79500095 0.34212180 0.93054538 0.86287725 0.34212180 0.56945462 0.75512068 0.10906526 0.02099103 0.13581406 0.10906526 0.47900897 0.24487932 0.89093474 0.97900897 0.86418594 0.89093474 0.52099103 0.73268410 0.29534100 0.28052867 0.97197490 0.29534100 0.21947133 0.26731590 0.70465900 0.71947133 0.02802510 0.70465900 0.78052867 0.13400439 0.49182924 0.28177408 0.37416637 0.49182924 0.21822592 0.86599561 0.50817076 0.71822592 0.62583363 0.50817076 0.78177408 0.91375607 0.88258659 0.17907172 0.20365734 0.88258659 0.32092828 0.08624393 0.11741341 0.82092828 0.79634266 0.11741341 0.67907172 0.96740140 0.37688775 0.07954745 0.65571085 0.37688775 0.42045255 0.03259860 0.62311225 0.92045255 0.34428915 0.62311225 0.57954745 0.70773761 0.64875228 0.05518694 0.64351011 0.64875228 0.44481306 0.29226239 0.35124772 0.94481306 0.35648989 0.35124772 0.55518694 0.27427026 0.41906234 0.06627387 0.30666741 0.41906234 0.43372613 0.72572974 0.58093766 0.93372613 0.69333259 0.58093766 0.56627387 0.32216709 0.60571399 0.09085861 0.07211892 0.60571399 0.40914139 0.67783291 0.39428601 0.90914139 0.92788108 0.39428601 0.59085861 0.65842449 0.27354594 0.05193965 0.06802957 0.27354594 0.44806035 0.34157551 0.72645406 0.94806035 0.93197043 0.72645406 0.55193965 0.68803636 0.06987785 0.99574544 0.24208579 0.06987785 0.50425456 0.31196364 0.93012215 0.00425456 0.75791421 0.93012215 0.49574544 0.73177272 0.19736162 0.30993321 0.07086565 0.19736162 0.19006679 0.26822728 0.80263838 0.69006679 0.92913435 0.80263838 0.80993321 0.67200012 0.51661776 0.29827122 0.81138212 0.51661776 0.20172878 0.32799988 0.48338224 0.70172878 0.18861788 0.48338224 0.79827122 0.28697312 0.26912625 0.30149563 0.44390063 0.26912625 0.19850437 0.71302688 0.73087375 0.69850437 0.55609937 0.73087375 0.80149563 0.07232177 0.42771293 0.26423493 0.49996530 0.42771293 0.23576507 0.92767823 0.57228707 0.73576507 0.50003470 0.57228707 0.76423493 0.00598066 0.65570922 0.15665553 0.33831011 0.65570922 0.34334447 0.99401934 0.34429078 0.84334447 0.66168989 0.34429078 0.65665553 0.78812552 0.10244798 0.15452983 0.10942650 0.10244798 0.34547017 0.21187448 0.89755202 0.84547017 0.89057350 0.89755202 0.65452983 M6_341_700_D2_0.04_e4 1 9.911984 0.000000 -0.031228 4.955992 3.599145 -0.015614 -3.754389 -0.000000 23.874374 Mg S O H 4 4 40 48 Direct configuration= 22 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0.30147712 0.44411283 0.26908581 0.19852288 0.71319865 0.73091419 0.69852288 0.55588717 0.73091419 0.80147712 0.07226747 0.42759058 0.26413281 0.50014195 0.42759058 0.23586719 0.92773253 0.57240942 0.73586719 0.49985805 0.57240942 0.76413281 0.00592399 0.65591798 0.15661152 0.33815802 0.65591798 0.34338848 0.99407601 0.34408202 0.84338848 0.66184198 0.34408202 0.65661152 0.78819642 0.10236646 0.15450366 0.10943713 0.10236646 0.34549634 0.21180358 0.89763354 0.84549634 0.89056287 0.89763354 0.65450366 M6_341_700_D2_0.04_e4 1 9.909299 0.000000 -0.030694 4.954649 3.600692 -0.015347 -3.752078 -0.000000 23.876944 Mg S O H 4 4 40 48 Direct configuration= 24 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06097896 0.87804210 0.25000000 0.93902104 0.12195790 0.75000000 0.42338489 0.89308965 0.12319750 0.68352546 0.89308965 0.37680250 0.57661511 0.10691035 0.87680250 0.31647454 0.10691035 0.62319750 0.17877420 0.18874624 0.13586522 0.63247957 0.18874624 0.36413478 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0.00429264 0.75810831 0.92936467 0.49570736 0.73180956 0.19738183 0.30995046 0.07080860 0.19738183 0.19004954 0.26819044 0.80261817 0.69004954 0.92919140 0.80261817 0.80995046 0.67182909 0.51662797 0.29826504 0.81154294 0.51662797 0.20173496 0.32817091 0.48337203 0.70173496 0.18845706 0.48337203 0.79826504 0.28664838 0.26905174 0.30145906 0.44429988 0.26905174 0.19854094 0.71335162 0.73094826 0.69854094 0.55570012 0.73094826 0.80145906 0.07223055 0.42750190 0.26404730 0.50026755 0.42750190 0.23595270 0.92776945 0.57249810 0.73595270 0.49973245 0.57249810 0.76404730 0.00591874 0.65600447 0.15656602 0.33807678 0.65600447 0.34343398 0.99408126 0.34399553 0.84343398 0.66192322 0.34399553 0.65656602 0.78817190 0.10245355 0.15446304 0.10937455 0.10245355 0.34553696 0.21182810 0.89754645 0.84553696 0.89062545 0.89754645 0.65446304 M6_341_700_D2_0.04_e4 1 9.905271 0.000000 -0.029893 4.952636 3.603013 -0.014947 -3.748612 -0.000000 23.880797 Mg S O H 4 4 40 48 Direct configuration= 25 0.00000000 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0.09101898 0.07264642 0.60528313 0.40898102 0.67792955 0.39471687 0.90898102 0.92735358 0.39471687 0.59101898 0.65779158 0.27396835 0.05191984 0.06824007 0.27396835 0.44808016 0.34220842 0.72603165 0.94808016 0.93175993 0.72603165 0.55191984 0.68694651 0.07134709 0.99567214 0.24170639 0.07134709 0.50432786 0.31305349 0.92865291 0.00432786 0.75829361 0.92865291 0.49567214 0.73183268 0.19739918 0.30997680 0.07076813 0.19739918 0.19002320 0.26816732 0.80260082 0.69002320 0.92923187 0.80260082 0.80997680 0.67163018 0.51679214 0.29827854 0.81157768 0.51679214 0.20172146 0.32836982 0.48320786 0.70172146 0.18842232 0.48320786 0.79827854 0.28634235 0.26898362 0.30142295 0.44467403 0.26898362 0.19857705 0.71365765 0.73101638 0.69857705 0.55532597 0.73101638 0.80142295 0.07215668 0.42732461 0.26387630 0.50051871 0.42732461 0.23612370 0.92784332 0.57267539 0.73612370 0.49948129 0.57267539 0.76387630 0.00590831 0.65617739 0.15647503 0.33791429 0.65617739 0.34352497 0.99409169 0.34382261 0.84352497 0.66208571 0.34382261 0.65647503 0.78812292 0.10262769 0.15438180 0.10924939 0.10262769 0.34561820 0.21187708 0.89737231 0.84561820 0.89075061 0.89737231 0.65438180 M6_341_700_D2_0.04_e4 1 9.907601 0.000000 -0.030356 4.953801 3.601671 -0.015178 -3.750617 -0.000000 23.878568 Mg S O H 4 4 40 48 Direct configuration= 26 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06102675 0.87794651 0.25000000 0.93897325 0.12205349 0.75000000 0.42343818 0.89297445 0.12321078 0.68358737 0.89297445 0.37678922 0.57656182 0.10702555 0.87678922 0.31641263 0.10702555 0.62321078 0.17877579 0.18881797 0.13582737 0.63240625 0.18881797 0.36417263 0.82122421 0.81118203 0.86417263 0.36759375 0.81118203 0.63582737 0.54960669 0.88224847 0.16793420 0.56814484 0.88224847 0.33206580 0.45039331 0.11775153 0.83206580 0.43185516 0.11775153 0.66793420 0.42232248 0.98128518 0.06783007 0.59639234 0.98128518 0.43216993 0.57767752 0.01871482 0.93216993 0.40360766 0.01871482 0.56783007 0.53658881 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