M6_341_700_D2_0.02_e5_accurate 1 9.955907 0.000000 -0.035554 4.977953 3.589658 -0.017777 -3.781405 0.000000 23.907987 Mg S O H 4 4 40 48 Direct configuration= 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05999417 0.88001166 0.25000000 0.94000583 0.11998834 0.75000000 0.42289925 0.89338257 0.12319339 0.68371818 0.89338257 0.37680661 0.57710075 0.10661743 0.87680661 0.31628182 0.10661743 0.62319339 0.17866606 0.19003662 0.13606982 0.63129732 0.19003662 0.36393018 0.82133394 0.80996338 0.86393018 0.36870268 0.80996338 0.63606982 0.54954118 0.88064102 0.16790462 0.56981780 0.88064102 0.33209538 0.45045882 0.11935898 0.83209538 0.43018220 0.11935898 0.66790462 0.42164050 0.98170513 0.06800748 0.59665437 0.98170513 0.43199252 0.57835950 0.01829487 0.93199252 0.40334563 0.01829487 0.56800748 0.53656271 0.52498102 0.11819716 0.93845626 0.52498102 0.38180284 0.46343729 0.47501898 0.88180284 0.06154374 0.47501898 0.61819716 0.86972982 0.44155235 0.04629454 0.68871783 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0.55588525 0.27698495 0.41724856 0.06664439 0.30576649 0.41724856 0.43335561 0.72301505 0.58275144 0.93335561 0.69423351 0.58275144 0.56664439 0.32429673 0.60423187 0.09084581 0.07147140 0.60423187 0.40915419 0.67570327 0.39576813 0.90915419 0.92852860 0.39576813 0.59084581 0.65887580 0.27304779 0.05209494 0.06807641 0.27304779 0.44790506 0.34112420 0.72695221 0.94790506 0.93192359 0.72695221 0.55209494 0.69089370 0.06609842 0.99620138 0.24300789 0.06609842 0.50379862 0.30910630 0.93390158 0.00379862 0.75699211 0.93390158 0.49620138 0.72921142 0.20082485 0.30927661 0.06996373 0.20082485 0.19072339 0.27078858 0.79917515 0.69072339 0.93003627 0.79917515 0.80927661 0.67113127 0.51871107 0.29852160 0.81015765 0.51871107 0.20147840 0.32886873 0.48128893 0.70147840 0.18984235 0.48128893 0.79852160 0.29038673 0.26586883 0.30157029 0.44374444 0.26586883 0.19842971 0.70961327 0.73413117 0.69842971 0.55625556 0.73413117 0.80157029 0.07363789 0.42802598 0.26537964 0.49833612 0.42802598 0.23462036 0.92636211 0.57197402 0.73462036 0.50166388 0.57197402 0.76537964 0.00646286 0.65407036 0.15725231 0.33946679 0.65407036 0.34274769 0.99353714 0.34592964 0.84274769 0.66053321 0.34592964 0.65725231 0.78757743 0.10202414 0.15446586 0.11039843 0.10202414 0.34553414 0.21242257 0.89797586 0.84553414 0.88960157 0.89797586 0.65446586 M6_341_700_D2_0.02_e5_accurate 1 9.954051 0.000000 -0.035115 4.977025 3.590199 -0.017557 -3.779652 -0.000000 23.905915 Mg S O H 4 4 40 48 Direct configuration= 2 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06003163 0.87993673 0.25000000 0.93996837 0.12006327 0.75000000 0.42294594 0.89348252 0.12319704 0.68357154 0.89348252 0.37680296 0.57705406 0.10651748 0.87680296 0.31642846 0.10651748 0.62319704 0.17848410 0.19015861 0.13607007 0.63135729 0.19015861 0.36392993 0.82151590 0.80984139 0.86392993 0.36864271 0.80984139 0.63607007 0.54966495 0.88074109 0.16796938 0.56959396 0.88074109 0.33203062 0.45033505 0.11925891 0.83203062 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0.88310763 0.32068850 0.08725059 0.11689237 0.82068850 0.79585705 0.11689237 0.67931150 0.96775692 0.37666233 0.07990876 0.65558076 0.37666233 0.42009124 0.03224308 0.62333767 0.92009124 0.34441924 0.62333767 0.57990876 0.70854922 0.64849699 0.05583482 0.64295380 0.64849699 0.44416518 0.29145078 0.35150301 0.94416518 0.35704620 0.35150301 0.55583482 0.27680940 0.41730111 0.06661611 0.30588948 0.41730111 0.43338389 0.72319060 0.58269889 0.93338389 0.69411052 0.58269889 0.56661611 0.32416923 0.60441068 0.09084858 0.07142009 0.60441068 0.40915142 0.67583077 0.39558932 0.90915142 0.92857991 0.39558932 0.59084858 0.65891761 0.27297917 0.05206822 0.06810322 0.27297917 0.44793178 0.34108239 0.72702083 0.94793178 0.93189678 0.72702083 0.55206822 0.69067623 0.06627514 0.99615016 0.24304864 0.06627514 0.50384984 0.30932377 0.93372486 0.00384984 0.75695136 0.93372486 0.49615016 0.72940393 0.20058149 0.30930617 0.07001458 0.20058149 0.19069383 0.27059607 0.79941851 0.69069383 0.92998542 0.79941851 0.80930617 0.67124688 0.51853998 0.29850147 0.81021313 0.51853998 0.20149853 0.32875312 0.48146002 0.70149853 0.18978687 0.48146002 0.79850147 0.29012469 0.26614935 0.30156048 0.44372596 0.26614935 0.19843952 0.70987531 0.73385065 0.69843952 0.55627404 0.73385065 0.80156048 0.07353503 0.42795451 0.26530799 0.49851045 0.42795451 0.23469201 0.92646497 0.57204549 0.73469201 0.50148955 0.57204549 0.76530799 0.00644036 0.65414354 0.15721640 0.33941611 0.65414354 0.34278360 0.99355964 0.34585646 0.84278360 0.66058389 0.34585646 0.65721640 0.78761054 0.10207147 0.15447641 0.11031799 0.10207147 0.34552359 0.21238946 0.89792853 0.84552359 0.88968201 0.89792853 0.65447641 M6_341_700_D2_0.02_e5_accurate 1 9.954676 0.000000 -0.035263 4.977338 3.590017 -0.017631 -3.780243 -0.000000 23.906614 Mg S O H 4 4 40 48 Direct configuration= 3 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06001900 0.87996199 0.25000000 0.93998100 0.12003801 0.75000000 0.42293019 0.89344883 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0.86481214 0.89107482 0.52120148 0.73209894 0.29750732 0.28044365 0.97039375 0.29750732 0.21955635 0.26790106 0.70249268 0.71955635 0.02960625 0.70249268 0.78044365 0.13620283 0.49057701 0.28226856 0.37322016 0.49057701 0.21773144 0.86379717 0.50942299 0.71773144 0.62677984 0.50942299 0.78226856 0.91271604 0.88314023 0.17931340 0.20414373 0.88314023 0.32068660 0.08728396 0.11685977 0.82068660 0.79585627 0.11685977 0.67931340 0.96773636 0.37669684 0.07991668 0.65556681 0.37669684 0.42008332 0.03226364 0.62330316 0.92008332 0.34443319 0.62330316 0.57991668 0.70858888 0.64847773 0.05585182 0.64293339 0.64847773 0.44414818 0.29141112 0.35152227 0.94414818 0.35706661 0.35152227 0.55585182 0.27686859 0.41728340 0.06662565 0.30584801 0.41728340 0.43337435 0.72313141 0.58271660 0.93337435 0.69415199 0.58271660 0.56662565 0.32421221 0.60435041 0.09084764 0.07143738 0.60435041 0.40915236 0.67578779 0.39564959 0.90915236 0.92856262 0.39564959 0.59084764 0.65890352 0.27300230 0.05207723 0.06809418 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0.65447285 M6_341_700_D2_0.02_e5_accurate 1 9.952502 0.000000 -0.035402 4.976251 3.590227 -0.017701 -3.779760 -0.000000 23.904449 Mg S O H 4 4 40 48 Direct configuration= 4 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06004577 0.87990846 0.25000000 0.93995423 0.12009154 0.75000000 0.42298129 0.89337616 0.12319771 0.68364255 0.89337616 0.37680229 0.57701871 0.10662384 0.87680229 0.31635745 0.10662384 0.62319771 0.17852942 0.19008126 0.13606411 0.63138932 0.19008126 0.36393589 0.82147058 0.80991874 0.86393589 0.36861068 0.80991874 0.63606411 0.54965059 0.88077837 0.16796752 0.56957104 0.88077837 0.33203248 0.45034941 0.11922163 0.83203248 0.43042896 0.11922163 0.66796752 0.42156446 0.98197347 0.06793175 0.59646207 0.98197347 0.43206825 0.57843554 0.01802653 0.93206825 0.40353793 0.01802653 0.56793175 0.53663934 0.52462093 0.11821126 0.93873972 0.52462093 0.38178874 0.46336066 0.47537907 0.88178874 0.06126028 0.47537907 0.61821126 0.86968313 0.44155005 0.04627748 0.68876682 0.44155005 0.45372252 0.13031687 0.55844995 0.95372252 0.31123318 0.55844995 0.54627748 0.20755396 0.65616533 0.06928201 0.13628072 0.65616533 0.43071799 0.79244604 0.34383467 0.93071799 0.86371928 0.34383467 0.56928201 0.75586820 0.10886444 0.02118093 0.13526736 0.10886444 0.47881907 0.24413180 0.89113556 0.97881907 0.86473264 0.89113556 0.52118093 0.73204290 0.29750659 0.28044618 0.97045052 0.29750659 0.21955382 0.26795710 0.70249341 0.71955382 0.02954948 0.70249341 0.78044618 0.13609756 0.49062935 0.28223733 0.37327310 0.49062935 0.21776267 0.86390244 0.50937065 0.71776267 0.62672690 0.50937065 0.78223733 0.91277411 0.88309384 0.17930754 0.20413204 0.88309384 0.32069246 0.08722589 0.11690616 0.82069246 0.79586796 0.11690616 0.67930754 0.96776496 0.37664371 0.07990060 0.65559134 0.37664371 0.42009940 0.03223504 0.62335629 0.92009940 0.34440866 0.62335629 0.57990060 0.70852919 0.64849550 0.05581810 0.64297530 0.64849550 0.44418190 0.29147081 0.35150450 0.94418190 0.35702470 0.35150450 0.55581810 0.27675104 0.41732914 0.06660708 0.30591982 0.41732914 0.43339292 0.72324896 0.58267086 0.93339292 0.69408018 0.58267086 0.56660708 0.32411556 0.60446231 0.09084675 0.07142214 0.60446231 0.40915325 0.67588444 0.39553769 0.90915325 0.92857786 0.39553769 0.59084675 0.65886259 0.27307115 0.05208114 0.06806626 0.27307115 0.44791886 0.34113741 0.72692885 0.94791886 0.93193374 0.72692885 0.55208114 0.69065918 0.06637828 0.99615558 0.24296255 0.06637828 0.50384442 0.30934082 0.93362172 0.00384442 0.75703745 0.93362172 0.49615558 0.72946344 0.20047401 0.30932878 0.07006255 0.20047401 0.19067122 0.27053656 0.79952599 0.69067122 0.92993745 0.79952599 0.80932878 0.67127623 0.51849519 0.29849771 0.81022857 0.51849519 0.20150229 0.32872377 0.48150481 0.70150229 0.18977143 0.48150481 0.79849771 0.29008951 0.26616498 0.30156404 0.44374551 0.26616498 0.19843596 0.70991049 0.73383502 0.69843596 0.55625449 0.73383502 0.80156404 0.07353258 0.42796489 0.26529172 0.49850253 0.42796489 0.23470828 0.92646742 0.57203511 0.73470828 0.50149747 0.57203511 0.76529172 0.00643279 0.65417008 0.15720437 0.33939714 0.65417008 0.34279563 0.99356721 0.34582992 0.84279563 0.66060286 0.34582992 0.65720437 0.78762848 0.10207541 0.15448101 0.11029611 0.10207541 0.34551899 0.21237152 0.89792459 0.84551899 0.88970389 0.89792459 0.65448101 M6_341_700_D2_0.02_e5_accurate 1 9.947827 0.000000 -0.035702 4.973914 3.590677 -0.017851 -3.778720 -0.000000 23.899796 Mg S O H 4 4 40 48 Direct configuration= 5 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06010332 0.87979337 0.25000000 0.93989668 0.12020663 0.75000000 0.42309116 0.89321992 0.12320180 0.68368892 0.89321992 0.37679820 0.57690884 0.10678008 0.87679820 0.31631108 0.10678008 0.62320180 0.17849494 0.19000335 0.13605148 0.63150170 0.19000335 0.36394852 0.82150506 0.80999665 0.86394852 0.36849830 0.80999665 0.63605148 0.54970950 0.88093105 0.16801046 0.56935945 0.88093105 0.33198954 0.45029050 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0.88983840 0.89787404 0.65450393 M6_341_700_D2_0.02_e5_accurate 1 9.941805 0.000000 -0.035583 4.970902 3.591033 -0.017792 -3.776177 -0.000000 23.891904 Mg S O H 4 4 40 48 Direct configuration= 7 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06016939 0.87966122 0.25000000 0.93983061 0.12033878 0.75000000 0.42314930 0.89319164 0.12319449 0.68365906 0.89319164 0.37680551 0.57685070 0.10680836 0.87680551 0.31634094 0.10680836 0.62319449 0.17861072 0.18972392 0.13602779 0.63166536 0.18972392 0.36397221 0.82138928 0.81027608 0.86397221 0.36833464 0.81027608 0.63602779 0.54969351 0.88108524 0.16801812 0.56922125 0.88108524 0.33198188 0.45030649 0.11891476 0.83198188 0.43077875 0.11891476 0.66801812 0.42146813 0.98228904 0.06787105 0.59624283 0.98228904 0.43212895 0.57853187 0.01771096 0.93212895 0.40375717 0.01771096 0.56787105 0.53658875 0.52467885 0.11825094 0.93873240 0.52467885 0.38174906 0.46341125 0.47532115 0.88174906 0.06126760 0.47532115 0.61825094 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0.26508603 0.49881513 0.42787197 0.23491397 0.92668711 0.57212803 0.73491397 0.50118487 0.57212803 0.76508603 0.00636693 0.65440361 0.15708934 0.33922947 0.65440361 0.34291066 0.99363307 0.34559639 0.84291066 0.66077053 0.34559639 0.65708934 0.78777647 0.10214926 0.15452006 0.11007428 0.10214926 0.34547994 0.21222353 0.89785074 0.84547994 0.88992572 0.89785074 0.65452006 M6_341_700_D2_0.02_e5_accurate 1 9.932771 0.000000 -0.035406 4.966385 3.591567 -0.017703 -3.772362 -0.000000 23.880068 Mg S O H 4 4 40 48 Direct configuration= 8 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06026849 0.87946301 0.25000000 0.93973151 0.12053699 0.75000000 0.42323654 0.89314924 0.12318351 0.68361423 0.89314924 0.37681649 0.57676346 0.10685076 0.87681649 0.31638577 0.10685076 0.62318351 0.17878435 0.18930481 0.13599224 0.63191084 0.18930481 0.36400776 0.82121565 0.81069519 0.86400776 0.36808916 0.81069519 0.63599224 0.54966957 0.88131650 0.16802960 0.56901393 0.88131650 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0.91322243 0.88278718 0.17924342 0.20399038 0.88278718 0.32075658 0.08677757 0.11721282 0.82075658 0.79600962 0.11721282 0.67924342 0.96795262 0.37628762 0.07977471 0.65575977 0.37628762 0.42022529 0.03204738 0.62371238 0.92022529 0.34424023 0.62371238 0.57977471 0.70802008 0.64868669 0.05554113 0.64329323 0.64868669 0.44445887 0.29197992 0.35131331 0.94445887 0.35670677 0.35131331 0.55554113 0.27578376 0.41768912 0.06645502 0.30652712 0.41768912 0.43354498 0.72421624 0.58231088 0.93354498 0.69347288 0.58231088 0.56645502 0.32330800 0.60530341 0.09084196 0.07138859 0.60530341 0.40915804 0.67669200 0.39469659 0.90915804 0.92861141 0.39469659 0.59084196 0.65870218 0.27331145 0.05204882 0.06798637 0.27331145 0.44795118 0.34129782 0.72668855 0.94795118 0.93201363 0.72668855 0.55204882 0.68969839 0.06769195 0.99599238 0.24260967 0.06769195 0.50400762 0.31030161 0.93230805 0.00400762 0.75739033 0.93230805 0.49599238 0.73049246 0.19893164 0.30961465 0.07057591 0.19893164 0.19038535 0.26950754 0.80106836 0.69038535 0.92942409 0.80106836 0.80961465 0.67178254 0.51774597 0.29842464 0.81047149 0.51774597 0.20157536 0.32821746 0.48225403 0.70157536 0.18952851 0.48225403 0.79842464 0.28895204 0.26721223 0.30155657 0.44383573 0.26721223 0.19844343 0.71104796 0.73278777 0.69844343 0.55616427 0.73278777 0.80155657 0.07310305 0.42777686 0.26490786 0.49912008 0.42777686 0.23509214 0.92689695 0.57222314 0.73509214 0.50087992 0.57222314 0.76490786 0.00631703 0.65458874 0.15699466 0.33909424 0.65458874 0.34300534 0.99368297 0.34541126 0.84300534 0.66090576 0.34541126 0.65699466 0.78790460 0.10219584 0.15455233 0.10989956 0.10219584 0.34544767 0.21209540 0.89780416 0.84544767 0.89010044 0.89780416 0.65455233 M6_341_700_D2_0.02_e5_accurate 1 9.914704 0.000000 -0.035052 4.957352 3.592634 -0.017526 -3.764733 -0.000000 23.856394 Mg S O H 4 4 40 48 Direct configuration= 9 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06046667 0.87906666 0.25000000 0.93953333 0.12093334 0.75000000 0.42341113 0.89306444 0.12316155 0.68352444 0.89306444 0.37683845 0.57658887 0.10693556 0.87683845 0.31647556 0.10693556 0.62316155 0.17913151 0.18846670 0.13592112 0.63240179 0.18846670 0.36407888 0.82086849 0.81153330 0.86407888 0.36759821 0.81153330 0.63592112 0.54962190 0.88177895 0.16805257 0.56859915 0.88177895 0.33194743 0.45037810 0.11822105 0.83194743 0.43140085 0.11822105 0.66805257 0.42134389 0.98267338 0.06785009 0.59598273 0.98267338 0.43214991 0.57865611 0.01732662 0.93214991 0.40401727 0.01732662 0.56785009 0.53638412 0.52528265 0.11834450 0.93833322 0.52528265 0.38165550 0.46361588 0.47471735 0.88165550 0.06166678 0.47471735 0.61834450 0.86936390 0.44127951 0.04605614 0.68935659 0.44127951 0.45394386 0.13063610 0.55872049 0.95394386 0.31064341 0.55872049 0.54605614 0.20592435 0.65700741 0.06940922 0.13706824 0.65700741 0.43059078 0.79407565 0.34299259 0.93059078 0.86293176 0.34299259 0.56940922 0.75543753 0.10895748 0.02112898 0.13560499 0.10895748 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0.89771100 0.84538310 0.89045013 0.89771100 0.65461690 M6_341_700_D2_0.02_e5_accurate 1 9.925602 0.000000 -0.035266 4.962801 3.591990 -0.017633 -3.769335 -0.000000 23.870674 Mg S O H 4 4 40 48 Direct configuration= 10 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06034717 0.87930566 0.25000000 0.93965283 0.12069434 0.75000000 0.42330567 0.89311557 0.12317481 0.68357875 0.89311557 0.37682519 0.57669433 0.10688443 0.87682519 0.31642125 0.10688443 0.62317481 0.17892225 0.18897209 0.13596406 0.63210567 0.18897209 0.36403594 0.82107775 0.81102791 0.86403594 0.36789433 0.81102791 0.63596406 0.54965042 0.88150009 0.16803870 0.56884949 0.88150009 0.33196130 0.45034958 0.11849991 0.83196130 0.43115051 0.11849991 0.66803870 0.42139376 0.98251888 0.06785853 0.59608736 0.98251888 0.43214147 0.57860624 0.01748112 0.93214147 0.40391264 0.01748112 0.56785853 0.53646630 0.52503993 0.11830683 0.93849376 0.52503993 0.38169317 0.46353370 0.47496007 0.88169317 0.06150624 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0.44455614 0.29216102 0.35124045 0.94455614 0.35659853 0.35124045 0.55544386 0.27544399 0.41781373 0.06640167 0.30674228 0.41781373 0.43359833 0.72455601 0.58218627 0.93359833 0.69325772 0.58218627 0.56640167 0.32302263 0.60558943 0.09084060 0.07138793 0.60558943 0.40915940 0.67697737 0.39441057 0.90915940 0.92861207 0.39441057 0.59084060 0.65866771 0.27335539 0.05202944 0.06797690 0.27335539 0.44797056 0.34133229 0.72664461 0.94797056 0.93202310 0.72664461 0.55202944 0.68933355 0.06815102 0.99592687 0.24251544 0.06815102 0.50407313 0.31066645 0.93184898 0.00407313 0.75748456 0.93184898 0.49592687 0.73085502 0.19839109 0.30971732 0.07075389 0.19839109 0.19028268 0.26914498 0.80160891 0.69028268 0.92924611 0.80160891 0.80971732 0.67195361 0.51749405 0.29840068 0.81055233 0.51749405 0.20159932 0.32804639 0.48250595 0.70159932 0.18944767 0.48250595 0.79840068 0.28853720 0.26759819 0.30155276 0.44386461 0.26759819 0.19844724 0.71146280 0.73240181 0.69844724 0.55613539 0.73240181 0.80155276 0.07293686 0.42770135 0.26476660 0.49936179 0.42770135 0.23523340 0.92706314 0.57229865 0.73523340 0.50063821 0.57229865 0.76476660 0.00627731 0.65473571 0.15691959 0.33898699 0.65473571 0.34308041 0.99372269 0.34526429 0.84308041 0.66101301 0.34526429 0.65691959 0.78800607 0.10223283 0.15457792 0.10976110 0.10223283 0.34542208 0.21199393 0.89776717 0.84542208 0.89023890 0.89776717 0.65457792 M6_341_700_D2_0.02_e5_accurate 1 9.920665 0.000000 -0.035153 4.960332 3.592745 -0.017577 -3.767207 -0.000000 23.865824 Mg S O H 4 4 40 48 Direct configuration= 11 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06040937 0.87918126 0.25000000 0.93959063 0.12081874 0.75000000 0.42332963 0.89314041 0.12320315 0.68352995 0.89314041 0.37679685 0.57667037 0.10685959 0.87679685 0.31647005 0.10685959 0.62320315 0.17886733 0.18892817 0.13594409 0.63220450 0.18892817 0.36405591 0.82113267 0.81107183 0.86405591 0.36779550 0.81107183 0.63594409 0.54967523 0.88157170 0.16802935 0.56875307 0.88157170 0.33197065 0.45032477 0.11842830 0.83197065 0.43124693 0.11842830 0.66802935 0.42145983 0.98245837 0.06783951 0.59608180 0.98245837 0.43216049 0.57854017 0.01754163 0.93216049 0.40391820 0.01754163 0.56783951 0.53650229 0.52506834 0.11831098 0.93842936 0.52506834 0.38168902 0.46349771 0.47493166 0.88168902 0.06157064 0.47493166 0.61831098 0.86943804 0.44127761 0.04607658 0.68928436 0.44127761 0.45392342 0.13056196 0.55872239 0.95392342 0.31071564 0.55872239 0.54607658 0.20608101 0.65693351 0.06938271 0.13698548 0.65693351 0.43061729 0.79391899 0.34306649 0.93061729 0.86301452 0.34306649 0.56938271 0.75550900 0.10885462 0.02110406 0.13563638 0.10885462 0.47889594 0.24449100 0.89114538 0.97889594 0.86436362 0.89114538 0.52110406 0.73167989 0.29682993 0.28045354 0.97149019 0.29682993 0.21954646 0.26832011 0.70317007 0.71954646 0.02850981 0.70317007 0.78045354 0.13489715 0.49132761 0.28188384 0.37377524 0.49132761 0.21811616 0.86510285 0.50867239 0.71811616 0.62622476 0.50867239 0.78188384 0.91353605 0.88252799 0.17919823 0.20393596 0.88252799 0.32080177 0.08646395 0.11747201 0.82080177 0.79606404 0.11747201 0.67919823 0.96798078 0.37619269 0.07970112 0.65582654 0.37619269 0.42029888 0.03201922 0.62380731 0.92029888 0.34417346 0.62380731 0.57970112 0.70773980 0.64880043 0.05538070 0.64345978 0.64880043 0.44461930 0.29226020 0.35119957 0.94461930 0.35654022 0.35119957 0.55538070 0.27517992 0.41800990 0.06636942 0.30681018 0.41800990 0.43363058 0.72482008 0.58199010 0.93363058 0.69318982 0.58199010 0.56636942 0.32285684 0.60569409 0.09085029 0.07144906 0.60569409 0.40914971 0.67714316 0.39430591 0.90914971 0.92855094 0.39430591 0.59085029 0.65857212 0.27348387 0.05203361 0.06794402 0.27348387 0.44796639 0.34142788 0.72651613 0.94796639 0.93205598 0.72651613 0.55203361 0.68904245 0.06853081 0.99588035 0.24242675 0.06853081 0.50411965 0.31095755 0.93146919 0.00411965 0.75757325 0.93146919 0.49588035 0.73109857 0.19810647 0.30977720 0.07079496 0.19810647 0.19022280 0.26890143 0.80189353 0.69022280 0.92920504 0.80189353 0.80977720 0.67205174 0.51726992 0.29838204 0.81067833 0.51726992 0.20161796 0.32794826 0.48273008 0.70161796 0.18932167 0.48273008 0.79838204 0.28820599 0.26790690 0.30154691 0.44388711 0.26790690 0.19845309 0.71179401 0.73209310 0.69845309 0.55611289 0.73209310 0.80154691 0.07276391 0.42764546 0.26464040 0.49959062 0.42764546 0.23535960 0.92723609 0.57235454 0.73535960 0.50040938 0.57235454 0.76464040 0.00625456 0.65484504 0.15686073 0.33890041 0.65484504 0.34313927 0.99374544 0.34515496 0.84313927 0.66109959 0.34515496 0.65686073 0.78801417 0.10237431 0.15457868 0.10961152 0.10237431 0.34542132 0.21198583 0.89762569 0.84542132 0.89038848 0.89762569 0.65457868 M6_341_700_D2_0.02_e5_accurate 1 9.914147 0.000000 -0.035005 4.957074 3.593742 -0.017503 -3.764398 -0.000000 23.859421 Mg S O H 4 4 40 48 Direct configuration= 12 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06049147 0.87901705 0.25000000 0.93950853 0.12098295 0.75000000 0.42336129 0.89317320 0.12324058 0.68346552 0.89317320 0.37675942 0.57663871 0.10682680 0.87675942 0.31653448 0.10682680 0.62324058 0.17879478 0.18887022 0.13591772 0.63233501 0.18887022 0.36408228 0.82120522 0.81112978 0.86408228 0.36766499 0.81112978 0.63591772 0.54970803 0.88166621 0.16801699 0.56862576 0.88166621 0.33198301 0.45029197 0.11833379 0.83198301 0.43137424 0.11833379 0.66801699 0.42154706 0.98237852 0.06781439 0.59607442 0.98237852 0.43218561 0.57845294 0.01762148 0.93218561 0.40392558 0.01762148 0.56781439 0.53654985 0.52510583 0.11831644 0.93834431 0.52510583 0.38168356 0.46345015 0.47489417 0.88168356 0.06165569 0.47489417 0.61831644 0.86942077 0.44115842 0.04601620 0.68942081 0.44115842 0.45398380 0.13057923 0.55884158 0.95398380 0.31057919 0.55884158 0.54601620 0.20565564 0.65718344 0.06939456 0.13716092 0.65718344 0.43060544 0.79434436 0.34281656 0.93060544 0.86283908 0.34281656 0.56939456 0.75543352 0.10881593 0.02106778 0.13575055 0.10881593 0.47893222 0.24456648 0.89118407 0.97893222 0.86424945 0.89118407 0.52106778 0.73170654 0.29653943 0.28047802 0.97175404 0.29653943 0.21952198 0.26829346 0.70346057 0.71952198 0.02824596 0.70346057 0.78047802 0.13466346 0.49145381 0.28182398 0.37388273 0.49145381 0.21817602 0.86533654 0.50854619 0.71817602 0.62611727 0.50854619 0.78182398 0.91374702 0.88231596 0.17917094 0.20393702 0.88231596 0.32082906 0.08625298 0.11768404 0.82082906 0.79606298 0.11768404 0.67917094 0.96793866 0.37621942 0.07966131 0.65584193 0.37621942 0.42033869 0.03206134 0.62378058 0.92033869 0.34415807 0.62378058 0.57966131 0.70760883 0.64885438 0.05529731 0.64353679 0.64885438 0.44470269 0.29239117 0.35114562 0.94470269 0.35646321 0.35114562 0.55529731 0.27483123 0.41826882 0.06632684 0.30689995 0.41826882 0.43367316 0.72516877 0.58173118 0.93367316 0.69310005 0.58173118 0.56632684 0.32263792 0.60583223 0.09086309 0.07152985 0.60583223 0.40913691 0.67736208 0.39416777 0.90913691 0.92847015 0.39416777 0.59086309 0.65844591 0.27365344 0.05203912 0.06790065 0.27365344 0.44796088 0.34155409 0.72634656 0.94796088 0.93209935 0.72634656 0.55203912 0.68865816 0.06903207 0.99581893 0.24230978 0.06903207 0.50418107 0.31134184 0.93096793 0.00418107 0.75769022 0.93096793 0.49581893 0.73142011 0.19773080 0.30985625 0.07084909 0.19773080 0.19014375 0.26857989 0.80226920 0.69014375 0.92915091 0.80226920 0.80985625 0.67218124 0.51697411 0.29835743 0.81084464 0.51697411 0.20164257 0.32781876 0.48302589 0.70164257 0.18915536 0.48302589 0.79835743 0.28776867 0.26831434 0.30153919 0.44391699 0.26831434 0.19846081 0.71223133 0.73168566 0.69846081 0.55608301 0.73168566 0.80153919 0.07253547 0.42757169 0.26447376 0.49989283 0.42757169 0.23552624 0.92746453 0.57242831 0.73552624 0.50010717 0.57242831 0.76447376 0.00622457 0.65498934 0.15678300 0.33878609 0.65498934 0.34321700 0.99377543 0.34501066 0.84321700 0.66121391 0.34501066 0.65678300 0.78802493 0.10256104 0.15457969 0.10941402 0.10256104 0.34542031 0.21197507 0.89743896 0.84542031 0.89058598 0.89743896 0.65457969 M6_341_700_D2_0.02_e5_accurate 1 9.909888 0.000000 -0.034811 4.954944 3.594750 -0.017405 -3.762323 -0.000000 23.856662 Mg S O H 4 4 40 48 Direct configuration= 13 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06056041 0.87887919 0.25000000 0.93943959 0.12112081 0.75000000 0.42331086 0.89324614 0.12323493 0.68344300 0.89324614 0.37676507 0.57668914 0.10675386 0.87676507 0.31655700 0.10675386 0.62323493 0.17866601 0.18893891 0.13590473 0.63239508 0.18893891 0.36409527 0.82133399 0.81106109 0.86409527 0.36760492 0.81106109 0.63590473 0.54980714 0.88169201 0.16802354 0.56850085 0.88169201 0.33197646 0.45019286 0.11830799 0.83197646 0.43149915 0.11830799 0.66802354 0.42166759 0.98221980 0.06780486 0.59611261 0.98221980 0.43219514 0.57833241 0.01778020 0.93219514 0.40388739 0.01778020 0.56780486 0.53663227 0.52505504 0.11831565 0.93831269 0.52505504 0.38168435 0.46336773 0.47494496 0.88168435 0.06168731 0.47494496 0.61831565 0.86941016 0.44108891 0.04597493 0.68950093 0.44108891 0.45402507 0.13058984 0.55891109 0.95402507 0.31049907 0.55891109 0.54597493 0.20536855 0.65742905 0.06941706 0.13720240 0.65742905 0.43058294 0.79463145 0.34257095 0.93058294 0.86279760 0.34257095 0.56941706 0.75530693 0.10889543 0.02105397 0.13579764 0.10889543 0.47894603 0.24469307 0.89110457 0.97894603 0.86420236 0.89110457 0.52105397 0.73179123 0.29633301 0.28049292 0.97187577 0.29633301 0.21950708 0.26820877 0.70366699 0.71950708 0.02812423 0.70366699 0.78049292 0.13443193 0.49152530 0.28177642 0.37404277 0.49152530 0.21822358 0.86556807 0.50847470 0.71822358 0.62595723 0.50847470 0.78177642 0.91382057 0.88229590 0.17913765 0.20388353 0.88229590 0.32086235 0.08617943 0.11770410 0.82086235 0.79611647 0.11770410 0.67913765 0.96784003 0.37632435 0.07962919 0.65583563 0.37632435 0.42037081 0.03215997 0.62367565 0.92037081 0.34416437 0.62367565 0.57962919 0.70757013 0.64884673 0.05524422 0.64358313 0.64884673 0.44475578 0.29242987 0.35115327 0.94475578 0.35641687 0.35115327 0.55524422 0.27459836 0.41844914 0.06630028 0.30695250 0.41844914 0.43369972 0.72540164 0.58155086 0.93369972 0.69304750 0.58155086 0.56630028 0.32244439 0.60588676 0.09086645 0.07166885 0.60588676 0.40913355 0.67755561 0.39411324 0.90913355 0.92833115 0.39411324 0.59086645 0.65838055 0.27371701 0.05203181 0.06790244 0.27371701 0.44796819 0.34161945 0.72628299 0.94796819 0.93209756 0.72628299 0.55203181 0.68836324 0.06940022 0.99577235 0.24223655 0.06940022 0.50422765 0.31163676 0.93059978 0.00422765 0.75776345 0.93059978 0.49577235 0.73161978 0.19749903 0.30991717 0.07088118 0.19749903 0.19008283 0.26838022 0.80250097 0.69008283 0.92911882 0.80250097 0.80991717 0.67224577 0.51673679 0.29833965 0.81101742 0.51673679 0.20166035 0.32775423 0.48326321 0.70166035 0.18898258 0.48326321 0.79833965 0.28747620 0.26856664 0.30153461 0.44395716 0.26856664 0.19846539 0.71252380 0.73143336 0.69846539 0.55604284 0.73143336 0.80153461 0.07238945 0.42755926 0.26435468 0.50005128 0.42755926 0.23564532 0.92761055 0.57244074 0.73564532 0.49994872 0.57244074 0.76435468 0.00622244 0.65505848 0.15672298 0.33871909 0.65505848 0.34327702 0.99377756 0.34494152 0.84327702 0.66128091 0.34494152 0.65672298 0.78805738 0.10263979 0.15457981 0.10930283 0.10263979 0.34542019 0.21194262 0.89736021 0.84542019 0.89069717 0.89736021 0.65457981 M6_341_700_D2_0.02_e5_accurate 1 9.897110 0.000000 -0.034228 4.948555 3.597771 -0.017114 -3.756097 -0.000000 23.848385 Mg S O H 4 4 40 48 Direct configuration= 14 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06076714 0.87846571 0.25000000 0.93923286 0.12153429 0.75000000 0.42315961 0.89346491 0.12321798 0.68337548 0.89346491 0.37678202 0.57684039 0.10653509 0.87678202 0.31662452 0.10653509 0.62321798 0.17827963 0.18914494 0.13586576 0.63257543 0.18914494 0.36413424 0.82172037 0.81085506 0.86413424 0.36742457 0.81085506 0.63586576 0.55010461 0.88176937 0.16804317 0.56812602 0.88176937 0.33195683 0.44989539 0.11823063 0.83195683 0.43187398 0.11823063 0.66804317 0.42202916 0.98174378 0.06777629 0.59622706 0.98174378 0.43222371 0.57797084 0.01825622 0.93222371 0.40377294 0.01825622 0.56777629 0.53687957 0.52490268 0.11831325 0.93821773 0.52490268 0.38168675 0.46312043 0.47509732 0.88168675 0.06178227 0.47509732 0.61831325 0.86937828 0.44088043 0.04585111 0.68974129 0.44088043 0.45414889 0.13062172 0.55911957 0.95414889 0.31025871 0.55911957 0.54585111 0.20450716 0.65816568 0.06948458 0.13732716 0.65816568 0.43051542 0.79549284 0.34183432 0.93051542 0.86267284 0.34183432 0.56948458 0.75492706 0.10913386 0.02101254 0.13593908 0.10913386 0.47898746 0.24507294 0.89086614 0.97898746 0.86406092 0.89086614 0.52101254 0.73204518 0.29571393 0.28053763 0.97224090 0.29571393 0.21946237 0.26795482 0.70428607 0.71946237 0.02775910 0.70428607 0.78053763 0.13373716 0.49173970 0.28163370 0.37452314 0.49173970 0.21836630 0.86626284 0.50826030 0.71836630 0.62547686 0.50826030 0.78163370 0.91404133 0.88223573 0.17903775 0.20372294 0.88223573 0.32096225 0.08595867 0.11776427 0.82096225 0.79627706 0.11776427 0.67903775 0.96754412 0.37663908 0.07953281 0.65581681 0.37663908 0.42046719 0.03245588 0.62336092 0.92046719 0.34418319 0.62336092 0.57953281 0.70745399 0.64882380 0.05508493 0.64372220 0.64882380 0.44491507 0.29254601 0.35117620 0.94491507 0.35627780 0.35117620 0.55508493 0.27389963 0.41898997 0.06622062 0.30711040 0.41898997 0.43377938 0.72610037 0.58101003 0.93377938 0.69288960 0.58101003 0.56622062 0.32186363 0.60605029 0.09087653 0.07208608 0.60605029 0.40912347 0.67813637 0.39394971 0.90912347 0.92791392 0.39394971 0.59087653 0.65818447 0.27390766 0.05200987 0.06790787 0.27390766 0.44799013 0.34181553 0.72609234 0.94799013 0.93209213 0.72609234 0.55200987 0.68747852 0.07050434 0.99563260 0.24201715 0.07050434 0.50436740 0.31252148 0.92949566 0.00436740 0.75798285 0.92949566 0.49563260 0.73221880 0.19680394 0.31009995 0.07097727 0.19680394 0.18990005 0.26778120 0.80319606 0.68990005 0.92902273 0.80319606 0.81009995 0.67243923 0.51602504 0.29828630 0.81153573 0.51602504 0.20171370 0.32756077 0.48397496 0.70171370 0.18846427 0.48397496 0.79828630 0.28659868 0.26932334 0.30152087 0.44407798 0.26932334 0.19847913 0.71340132 0.73067666 0.69847913 0.55592202 0.73067666 0.80152087 0.07195124 0.42752198 0.26399742 0.50052677 0.42752198 0.23600258 0.92804876 0.57247802 0.73600258 0.49947323 0.57247802 0.76399742 0.00621615 0.65526584 0.15654291 0.33851802 0.65526584 0.34345709 0.99378385 0.34473416 0.84345709 0.66148198 0.34473416 0.65654291 0.78815483 0.10287597 0.15458019 0.10896920 0.10287597 0.34541981 0.21184517 0.89712403 0.84541981 0.89103080 0.89712403 0.65458019 M6_341_700_D2_0.02_e5_accurate 1 9.893223 0.000000 -0.034083 4.946612 3.598861 -0.017042 -3.754272 -0.000000 23.848951 Mg S O H 4 4 40 48 Direct configuration= 15 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06086880 0.87826239 0.25000000 0.93913120 0.12173761 0.75000000 0.42328049 0.89331237 0.12323130 0.68340713 0.89331237 0.37676870 0.57671951 0.10668763 0.87676870 0.31659287 0.10668763 0.62323130 0.17825026 0.18911498 0.13584845 0.63263476 0.18911498 0.36415155 0.82174974 0.81088502 0.86415155 0.36736524 0.81088502 0.63584845 0.55007533 0.88188877 0.16802413 0.56803590 0.88188877 0.33197587 0.44992467 0.11811123 0.83197587 0.43196410 0.11811123 0.66802413 0.42213825 0.98160959 0.06776501 0.59625216 0.98160959 0.43223499 0.57786175 0.01839041 0.93223499 0.40374784 0.01839041 0.56776501 0.53687976 0.52500667 0.11830984 0.93811355 0.52500667 0.38169016 0.46312024 0.47499333 0.88169016 0.06188645 0.47499333 0.61830984 0.86931400 0.44091304 0.04580823 0.68977297 0.44091304 0.45419177 0.13068600 0.55908696 0.95419177 0.31022703 0.55908696 0.54580823 0.20422692 0.65835952 0.06951675 0.13741356 0.65835952 0.43048325 0.79577308 0.34164048 0.93048325 0.86258644 0.34164048 0.56951675 0.75469280 0.10934261 0.02100196 0.13596459 0.10934261 0.47899804 0.24530720 0.89065739 0.97899804 0.86403541 0.89065739 0.52100196 0.73229686 0.29529290 0.28054039 0.97241025 0.29529290 0.21945961 0.26770314 0.70470710 0.71945961 0.02758975 0.70470710 0.78054039 0.13350175 0.49180075 0.28159963 0.37469750 0.49180075 0.21840037 0.86649825 0.50819925 0.71840037 0.62530250 0.50819925 0.78159963 0.91408907 0.88221429 0.17897272 0.20369665 0.88221429 0.32102728 0.08591093 0.11778571 0.82102728 0.79630335 0.11778571 0.67897272 0.96738162 0.37684347 0.07950388 0.65577492 0.37684347 0.42049612 0.03261838 0.62315653 0.92049612 0.34422508 0.62315653 0.57950388 0.70751422 0.64871719 0.05503957 0.64376860 0.64871719 0.44496043 0.29248578 0.35128281 0.94496043 0.35623140 0.35128281 0.55503957 0.27363408 0.41930430 0.06619829 0.30706162 0.41930430 0.43380171 0.72636592 0.58069570 0.93380171 0.69293838 0.58069570 0.56619829 0.32170569 0.60602561 0.09089247 0.07226870 0.60602561 0.40910753 0.67829431 0.39397439 0.90910753 0.92773130 0.39397439 0.59089247 0.65812754 0.27391539 0.05198844 0.06795706 0.27391539 0.44801156 0.34187246 0.72608461 0.94801156 0.93204294 0.72608461 0.55198844 0.68715831 0.07091835 0.99559273 0.24192335 0.07091835 0.50440727 0.31284169 0.92908165 0.00440727 0.75807665 0.92908165 0.49559273 0.73236947 0.19662721 0.31016131 0.07100333 0.19662721 0.18983869 0.26763053 0.80337279 0.68983869 0.92899667 0.80337279 0.81016131 0.67240512 0.51597367 0.29828368 0.81162121 0.51597367 0.20171632 0.32759488 0.48402633 0.70171632 0.18837879 0.48402633 0.79828368 0.28627846 0.26956286 0.30150582 0.44415868 0.26956286 0.19849418 0.71372154 0.73043714 0.69849418 0.55584132 0.73043714 0.80150582 0.07181534 0.42748780 0.26387088 0.50069685 0.42748780 0.23612912 0.92818466 0.57251220 0.73612912 0.49930315 0.57251220 0.76387088 0.00615457 0.65549256 0.15649125 0.33835289 0.65549256 0.34350875 0.99384543 0.34450744 0.84350875 0.66164711 0.34450744 0.65649125 0.78821851 0.10287325 0.15457143 0.10890825 0.10287325 0.34542857 0.21178149 0.89712675 0.84542857 0.89109175 0.89712675 0.65457143 M6_341_700_D2_0.02_e5_accurate 1 9.888458 0.000000 -0.033906 4.944229 3.600198 -0.016953 -3.752035 -0.000000 23.849646 Mg S O H 4 4 40 48 Direct configuration= 16 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06099341 0.87801318 0.25000000 0.93900659 0.12198682 0.75000000 0.42342869 0.89312541 0.12324762 0.68344590 0.89312541 0.37675238 0.57657131 0.10687459 0.87675238 0.31655410 0.10687459 0.62324762 0.17821422 0.18907827 0.13582723 0.63270751 0.18907827 0.36417277 0.82178578 0.81092173 0.86417277 0.36729249 0.81092173 0.63582723 0.55003947 0.88203513 0.16800078 0.56792540 0.88203513 0.33199922 0.44996053 0.11796487 0.83199922 0.43207460 0.11796487 0.66800078 0.42227199 0.98144511 0.06775118 0.59628290 0.98144511 0.43224882 0.57772801 0.01855489 0.93224882 0.40371710 0.01855489 0.56775118 0.53688004 0.52513413 0.11830566 0.93798582 0.52513413 0.38169434 0.46311996 0.47486587 0.88169434 0.06201418 0.47486587 0.61830566 0.86923518 0.44095300 0.04575567 0.68981182 0.44095300 0.45424433 0.13076482 0.55904700 0.95424433 0.31018818 0.55904700 0.54575567 0.20388326 0.65859711 0.06955620 0.13751963 0.65859711 0.43044380 0.79611674 0.34140289 0.93044380 0.86248037 0.34140289 0.56955620 0.75440556 0.10959847 0.02098899 0.13599597 0.10959847 0.47901101 0.24559444 0.89040153 0.97901101 0.86400403 0.89040153 0.52098899 0.73260538 0.29477686 0.28054378 0.97261777 0.29477686 0.21945622 0.26739462 0.70522314 0.71945622 0.02738223 0.70522314 0.78054378 0.13321305 0.49187557 0.28155787 0.37491138 0.49187557 0.21844213 0.86678695 0.50812443 0.71844213 0.62508862 0.50812443 0.78155787 0.91414762 0.88218800 0.17889298 0.20366438 0.88218800 0.32110702 0.08585238 0.11781200 0.82110702 0.79633562 0.11781200 0.67889298 0.96718241 0.37709398 0.07946840 0.65572362 0.37709398 0.42053160 0.03281759 0.62290602 0.92053160 0.34427638 0.62290602 0.57946840 0.70758804 0.64858651 0.05498396 0.64382544 0.64858651 0.44501604 0.29241196 0.35141349 0.94501604 0.35617456 0.35141349 0.55498396 0.27330852 0.41968956 0.06617092 0.30700191 0.41968956 0.43382908 0.72669148 0.58031044 0.93382908 0.69299809 0.58031044 0.56617092 0.32151196 0.60599536 0.09091201 0.07249268 0.60599536 0.40908799 0.67848804 0.39400464 0.90908799 0.92750732 0.39400464 0.59091201 0.65805773 0.27392487 0.05196216 0.06801740 0.27392487 0.44803784 0.34194227 0.72607513 0.94803784 0.93198260 0.72607513 0.55196216 0.68676575 0.07142579 0.99554384 0.24180847 0.07142579 0.50445616 0.31323425 0.92857421 0.00445616 0.75819153 0.92857421 0.49554384 0.73255418 0.19641059 0.31023653 0.07103523 0.19641059 0.18976347 0.26744582 0.80358941 0.68976347 0.92896477 0.80358941 0.81023653 0.67236326 0.51591070 0.29828047 0.81172603 0.51591070 0.20171953 0.32763674 0.48408930 0.70171953 0.18827397 0.48408930 0.79828047 0.28588581 0.26985643 0.30148737 0.44425776 0.26985643 0.19851263 0.71411419 0.73014357 0.69851263 0.55574224 0.73014357 0.80148737 0.07164868 0.42744591 0.26371575 0.50090540 0.42744591 0.23628425 0.92835132 0.57255409 0.73628425 0.49909460 0.57255409 0.76371575 0.00607914 0.65577044 0.15642791 0.33815043 0.65577044 0.34357209 0.99392086 0.34422956 0.84357209 0.66184957 0.34422956 0.65642791 0.78829661 0.10286991 0.15456069 0.10883348 0.10286991 0.34543931 0.21170339 0.89713009 0.84543931 0.89116652 0.89713009 0.65456069 M6_341_700_D2_0.02_e5_accurate 1 9.885617 0.000000 -0.033519 4.942809 3.601312 -0.016760 -3.750016 -0.000000 23.852117 Mg S O H 4 4 40 48 Direct configuration= 17 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06110145 0.87779711 0.25000000 0.93889855 0.12220289 0.75000000 0.42344840 0.89310972 0.12323282 0.68344188 0.89310972 0.37676718 0.57655160 0.10689028 0.87676718 0.31655812 0.10689028 0.62323282 0.17830932 0.18891385 0.13581052 0.63277683 0.18891385 0.36418948 0.82169068 0.81108615 0.86418948 0.36722317 0.81108615 0.63581052 0.55001653 0.88215815 0.16799452 0.56782532 0.88215815 0.33200548 0.44998347 0.11784185 0.83200548 0.43217468 0.11784185 0.66799452 0.42235482 0.98134337 0.06775191 0.59630180 0.98134337 0.43224809 0.57764518 0.01865663 0.93224809 0.40369820 0.01865663 0.56775191 0.53686580 0.52520222 0.11830538 0.93793197 0.52520222 0.38169462 0.46313420 0.47479778 0.88169462 0.06206803 0.47479778 0.61830538 0.86925355 0.44091176 0.04571743 0.68983470 0.44091176 0.45428257 0.13074645 0.55908824 0.95428257 0.31016530 0.55908824 0.54571743 0.20362534 0.65883666 0.06958904 0.13753800 0.65883666 0.43041096 0.79637466 0.34116334 0.93041096 0.86246200 0.34116334 0.56958904 0.75424056 0.10973312 0.02096396 0.13602632 0.10973312 0.47903604 0.24575944 0.89026688 0.97903604 0.86397368 0.89026688 0.52096396 0.73284231 0.29444649 0.28056722 0.97271121 0.29444649 0.21943278 0.26715769 0.70555351 0.71943278 0.02728879 0.70555351 0.78056722 0.13301500 0.49195384 0.28153651 0.37503116 0.49195384 0.21846349 0.86698500 0.50804616 0.71846349 0.62496884 0.50804616 0.78153651 0.91418185 0.88220374 0.17885232 0.20361441 0.88220374 0.32114768 0.08581815 0.11779626 0.82114768 0.79638559 0.11779626 0.67885232 0.96703432 0.37729325 0.07944577 0.65567244 0.37729325 0.42055423 0.03296568 0.62270675 0.92055423 0.34432756 0.62270675 0.57944577 0.70758428 0.64857684 0.05495313 0.64383887 0.64857684 0.44504687 0.29241572 0.35142316 0.94504687 0.35616113 0.35142316 0.55495313 0.27309762 0.41990348 0.06615215 0.30699890 0.41990348 0.43384785 0.72690238 0.58009652 0.93384785 0.69300110 0.58009652 0.56615215 0.32140196 0.60595008 0.09093450 0.07264796 0.60595008 0.40906550 0.67859804 0.39404992 0.90906550 0.92735204 0.39404992 0.59093450 0.65794797 0.27400430 0.05195370 0.06804772 0.27400430 0.44804630 0.34205203 0.72599570 0.94804630 0.93195228 0.72599570 0.55195370 0.68646842 0.07179970 0.99551184 0.24173189 0.07179970 0.50448816 0.31353158 0.92820030 0.00448816 0.75826811 0.92820030 0.49551184 0.73265892 0.19630143 0.31027631 0.07103965 0.19630143 0.18972369 0.26734108 0.80369857 0.68972369 0.92896035 0.80369857 0.81027631 0.67232284 0.51585012 0.29827402 0.81182703 0.51585012 0.20172598 0.32767716 0.48414988 0.70172598 0.18817297 0.48414988 0.79827402 0.28560813 0.27003292 0.30146893 0.44435894 0.27003292 0.19853107 0.71439187 0.72996708 0.69853107 0.55564106 0.72996708 0.80146893 0.07154431 0.42738359 0.26360689 0.50107209 0.42738359 0.23639311 0.92845569 0.57261641 0.73639311 0.49892791 0.57261641 0.76360689 0.00604367 0.65592123 0.15637364 0.33803511 0.65592123 0.34362636 0.99395633 0.34407877 0.84362636 0.66196489 0.34407877 0.65637364 0.78831968 0.10289980 0.15453579 0.10878052 0.10289980 0.34546421 0.21168032 0.89710020 0.84546421 0.89121948 0.89710020 0.65453579 M6_341_700_D2_0.02_e5_accurate 1 9.877095 0.000000 -0.032360 4.938547 3.604654 -0.016180 -3.743959 -0.000000 23.859530 Mg S O H 4 4 40 48 Direct configuration= 18 -0.00000000 -0.00000000 -0.00000000 -0.00000000 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0.34044494 0.56968756 0.75374556 0.11013693 0.02088888 0.13611751 0.11013693 0.47911112 0.24625444 0.88986307 0.97911112 0.86388249 0.88986307 0.52088888 0.73355299 0.29345570 0.28063756 0.97299131 0.29345570 0.21936244 0.26644701 0.70654430 0.71936244 0.02700869 0.70654430 0.78063756 0.13242077 0.49218857 0.28147245 0.37539067 0.49218857 0.21852755 0.86757923 0.50781143 0.71852755 0.62460933 0.50781143 0.78147245 0.91428460 0.88225096 0.17873034 0.20346444 0.88225096 0.32126966 0.08571540 0.11774904 0.82126966 0.79653556 0.11774904 0.67873034 0.96659012 0.37789087 0.07937789 0.65551901 0.37789087 0.42062211 0.03340988 0.62210913 0.92062211 0.34448099 0.62210913 0.57937789 0.70757301 0.64854785 0.05486067 0.64387914 0.64854785 0.44513933 0.29242699 0.35145215 0.94513933 0.35612086 0.35145215 0.55486067 0.27246494 0.42054502 0.06609583 0.30699004 0.42054502 0.43390417 0.72753506 0.57945498 0.93390417 0.69300996 0.57945498 0.56609583 0.32107183 0.60581428 0.09100198 0.07311389 0.60581428 0.40899802 0.67892817 0.39418572 0.90899802 0.92688611 0.39418572 0.59100198 0.65761869 0.27424254 0.05192833 0.06813878 0.27424254 0.44807167 0.34238131 0.72575746 0.94807167 0.93186122 0.72575746 0.55192833 0.68557652 0.07292108 0.99541584 0.24150241 0.07292108 0.50458416 0.31442348 0.92707892 0.00458416 0.75849759 0.92707892 0.49541584 0.73297312 0.19597403 0.31039564 0.07105286 0.19597403 0.18960436 0.26702688 0.80402597 0.68960436 0.92894714 0.80402597 0.81039564 0.67220150 0.51566845 0.29825468 0.81213004 0.51566845 0.20174532 0.32779850 0.48433155 0.70174532 0.18786996 0.48433155 0.79825468 0.28477504 0.27056224 0.30141360 0.44466272 0.27056224 0.19858640 0.71522496 0.72943776 0.69858640 0.55533728 0.72943776 0.80141360 0.07123115 0.42719669 0.26328035 0.50157216 0.42719669 0.23671965 0.92876885 0.57280331 0.73671965 0.49842784 0.57280331 0.76328035 0.00593739 0.65637348 0.15621084 0.33768914 0.65637348 0.34378916 0.99406261 0.34362652 0.84378916 0.66231086 0.34362652 0.65621084 0.78838897 0.10298944 0.15446111 0.10862159 0.10298944 0.34553889 0.21161103 0.89701056 0.84553889 0.89137841 0.89701056 0.65446111 M6_341_700_D2_0.02_e5_accurate 1 9.873708 0.000000 -0.031899 4.936854 3.605982 -0.015949 -3.741552 -0.000000 23.862476 Mg S O H 4 4 40 48 Direct configuration= 19 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06155411 0.87689177 0.25000000 0.93844589 0.12310823 0.75000000 0.42353108 0.89304398 0.12317078 0.68342494 0.89304398 0.37682922 0.57646892 0.10695602 0.87682922 0.31657506 0.10695602 0.62317078 0.17870785 0.18822498 0.13574044 0.63306717 0.18822498 0.36425956 0.82129215 0.81177502 0.86425956 0.36693283 0.81177502 0.63574044 0.54992063 0.88267357 0.16796827 0.56740580 0.88267357 0.33203173 0.45007937 0.11732643 0.83203173 0.43259420 0.11732643 0.66796827 0.42270202 0.98091711 0.06775496 0.59638088 0.98091711 0.43224504 0.57729798 0.01908289 0.93224504 0.40361912 0.01908289 0.56775496 0.53680624 0.52548750 0.11830423 0.93770625 0.52548750 0.38169577 0.46319376 0.47451250 0.88169577 0.06229375 0.47451250 0.61830423 0.86933056 0.44073893 0.04555716 0.68993050 0.44073893 0.45444284 0.13066944 0.55926107 0.95444284 0.31006950 0.55926107 0.54555716 0.20254402 0.65984029 0.06972670 0.13761569 0.65984029 0.43027330 0.79745598 0.34015971 0.93027330 0.86238431 0.34015971 0.56972670 0.75354885 0.11029726 0.02085905 0.13615389 0.11029726 0.47914095 0.24645115 0.88970274 0.97914095 0.86384611 0.88970274 0.52085905 0.73383529 0.29306232 0.28066549 0.97310240 0.29306232 0.21933451 0.26616471 0.70693768 0.71933451 0.02689760 0.70693768 0.78066549 0.13218452 0.49228176 0.28144700 0.37553372 0.49228176 0.21855300 0.86781548 0.50771824 0.71855300 0.62446628 0.50771824 0.78144700 0.91432553 0.88226970 0.17868187 0.20340477 0.88226970 0.32131813 0.08567447 0.11773030 0.82131813 0.79659523 0.11773030 0.67868187 0.96641368 0.37812815 0.07935093 0.65545818 0.37812815 0.42064907 0.03358632 0.62187185 0.92064907 0.34454182 0.62187185 0.57935093 0.70756855 0.64853634 0.05482393 0.64389511 0.64853634 0.44517607 0.29243145 0.35146366 0.94517607 0.35610489 0.35146366 0.55482393 0.27221354 0.42079974 0.06607346 0.30698673 0.42079974 0.43392654 0.72778646 0.57920026 0.93392654 0.69301327 0.57920026 0.56607346 0.32094045 0.60576036 0.09102879 0.07329919 0.60576036 0.40897121 0.67905955 0.39423964 0.90897121 0.92670081 0.39423964 0.59102879 0.65748781 0.27433712 0.05191825 0.06817507 0.27433712 0.44808175 0.34251219 0.72566288 0.94808175 0.93182493 0.72566288 0.55191825 0.68522220 0.07336631 0.99537771 0.24141150 0.07336631 0.50462229 0.31477780 0.92663369 0.00462229 0.75858850 0.92663369 0.49537771 0.73309793 0.19584403 0.31044305 0.07105803 0.19584403 0.18955695 0.26690207 0.80415597 0.68955695 0.92894197 0.80415597 0.81044305 0.67215318 0.51559631 0.29824700 0.81225050 0.51559631 0.20175300 0.32784682 0.48440369 0.70175300 0.18774950 0.48440369 0.79824700 0.28444388 0.27077241 0.30139163 0.44478371 0.27077241 0.19860837 0.71555612 0.72922759 0.69860837 0.55521629 0.72922759 0.80139163 0.07110662 0.42712248 0.26315063 0.50177089 0.42712248 0.23684937 0.92889338 0.57287752 0.73684937 0.49822911 0.57287752 0.76315063 0.00589533 0.65655304 0.15614616 0.33755164 0.65655304 0.34385384 0.99410467 0.34344696 0.84385384 0.66244836 0.34344696 0.65614616 0.78841658 0.10302503 0.15443143 0.10855838 0.10302503 0.34556857 0.21158342 0.89697497 0.84556857 0.89144162 0.89697497 0.65443143 M6_341_700_D2_0.02_e5_accurate 1 9.869793 0.000000 -0.031433 4.934897 3.607722 -0.015716 -3.738925 -0.000000 23.868055 Mg S O H 4 4 40 48 Direct configuration= 20 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06175315 0.87649370 0.25000000 0.93824685 0.12350630 0.75000000 0.42363582 0.89302052 0.12318014 0.68334367 0.89302052 0.37681986 0.57636418 0.10697948 0.87681986 0.31665633 0.10697948 0.62318014 0.17881394 0.18801291 0.13571422 0.63317315 0.18801291 0.36428578 0.82118606 0.81198709 0.86428578 0.36682685 0.81198709 0.63571422 0.54990430 0.88282491 0.16795480 0.56727080 0.88282491 0.33204520 0.45009570 0.11717509 0.83204520 0.43272920 0.11717509 0.66795480 0.42282482 0.98085852 0.06772809 0.59631667 0.98085852 0.43227191 0.57717518 0.01914148 0.93227191 0.40368333 0.01914148 0.56772809 0.53678063 0.52547847 0.11829990 0.93774089 0.52547847 0.38170010 0.46321937 0.47452153 0.88170010 0.06225911 0.47452153 0.61829990 0.86929098 0.44081883 0.04551140 0.68989019 0.44081883 0.45448860 0.13070902 0.55918117 0.95448860 0.31010981 0.55918117 0.54551140 0.20220841 0.66014159 0.06978707 0.13765001 0.66014159 0.43021293 0.79779159 0.33985841 0.93021293 0.86234999 0.33985841 0.56978707 0.75329127 0.11061026 0.02082948 0.13609848 0.11061026 0.47917052 0.24670873 0.88938974 0.97917052 0.86390152 0.88938974 0.52082948 0.73409361 0.29280147 0.28076657 0.97310492 0.29280147 0.21923343 0.26590639 0.70719853 0.71923343 0.02689508 0.70719853 0.78076657 0.13175384 0.49248858 0.28139093 0.37575759 0.49248858 0.21860907 0.86824616 0.50751142 0.71860907 0.62424241 0.50751142 0.78139093 0.91438335 0.88230569 0.17864358 0.20331096 0.88230569 0.32135642 0.08561665 0.11769431 0.82135642 0.79668904 0.11769431 0.67864358 0.96628154 0.37834787 0.07932432 0.65537060 0.37834787 0.42067568 0.03371846 0.62165213 0.92067568 0.34462940 0.62165213 0.57932432 0.70756010 0.64851508 0.05477064 0.64392483 0.64851508 0.44522936 0.29243990 0.35148492 0.94522936 0.35607517 0.35148492 0.55477064 0.27185617 0.42114040 0.06604341 0.30700343 0.42114040 0.43395659 0.72814383 0.57885960 0.93395659 0.69299657 0.57885960 0.56604341 0.32077474 0.60575220 0.09107911 0.07347306 0.60575220 0.40892089 0.67922526 0.39424780 0.90892089 0.92652694 0.39424780 0.59107911 0.65729353 0.27444200 0.05189235 0.06826447 0.27444200 0.44810765 0.34270647 0.72555800 0.94810765 0.93173553 0.72555800 0.55189235 0.68470983 0.07397256 0.99532774 0.24131762 0.07397256 0.50467226 0.31529017 0.92602744 0.00467226 0.75868238 0.92602744 0.49532774 0.73325627 0.19568959 0.31047282 0.07105414 0.19568959 0.18952718 0.26674373 0.80431041 0.68952718 0.92894586 0.80431041 0.81047282 0.67213910 0.51539400 0.29822150 0.81246689 0.51539400 0.20177850 0.32786090 0.48460600 0.70177850 0.18753311 0.48460600 0.79822150 0.28408686 0.27087995 0.30136295 0.44503319 0.27087995 0.19863705 0.71591314 0.72912005 0.69863705 0.55496681 0.72912005 0.80136295 0.07104371 0.42701882 0.26300956 0.50193746 0.42701882 0.23699044 0.92895629 0.57298118 0.73699044 0.49806254 0.57298118 0.76300956 0.00585625 0.65675960 0.15604900 0.33738416 0.65675960 0.34395100 0.99414375 0.34324040 0.84395100 0.66261584 0.34324040 0.65604900 0.78842547 0.10308996 0.15436914 0.10848456 0.10308996 0.34563086 0.21157453 0.89691004 0.84563086 0.89151544 0.89691004 0.65436914 M6_341_700_D2_0.02_e5_accurate 1 9.868577 0.000000 -0.031288 4.934289 3.608262 -0.015644 -3.738109 -0.000000 23.869788 Mg S O H 4 4 40 48 Direct configuration= 21 -0.00000000 -0.00000000 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0.93019418 0.86233928 0.33976484 0.56980582 0.75321125 0.11070746 0.02082029 0.13608129 0.11070746 0.47917971 0.24678875 0.88929254 0.97917971 0.86391871 0.88929254 0.52082029 0.73417386 0.29272046 0.28079797 0.97310569 0.29272046 0.21920203 0.26582614 0.70727954 0.71920203 0.02689431 0.70727954 0.78079797 0.13162000 0.49255281 0.28137351 0.37582719 0.49255281 0.21862649 0.86838000 0.50744719 0.71862649 0.62417281 0.50744719 0.78137351 0.91440133 0.88231687 0.17863168 0.20328181 0.88231687 0.32136832 0.08559867 0.11768313 0.82136832 0.79671819 0.11768313 0.67863168 0.96624050 0.37841611 0.07931605 0.65534340 0.37841611 0.42068395 0.03375950 0.62158389 0.92068395 0.34465660 0.62158389 0.57931605 0.70755747 0.64850848 0.05475409 0.64393405 0.64850848 0.44524591 0.29244253 0.35149152 0.94524591 0.35606595 0.35149152 0.55475409 0.27174513 0.42124620 0.06603408 0.30700866 0.42124620 0.43396592 0.72825487 0.57875380 0.93396592 0.69299134 0.57875380 0.56603408 0.32072322 0.60574966 0.09109474 0.07352712 0.60574966 0.40890526 0.67927678 0.39425034 0.90890526 0.92647288 0.39425034 0.59109474 0.65723316 0.27447457 0.05188431 0.06829227 0.27447457 0.44811569 0.34276684 0.72552543 0.94811569 0.93170773 0.72552543 0.55188431 0.68455065 0.07416084 0.99531222 0.24128852 0.07416084 0.50468778 0.31544935 0.92583916 0.00468778 0.75871148 0.92583916 0.49531222 0.73330546 0.19564163 0.31048207 0.07105291 0.19564163 0.18951793 0.26669454 0.80435837 0.68951793 0.92894709 0.80435837 0.81048207 0.67213470 0.51533117 0.29821358 0.81253412 0.51533117 0.20178642 0.32786530 0.48466883 0.70178642 0.18746588 0.48466883 0.79821358 0.28397591 0.27091335 0.30135405 0.44511074 0.27091335 0.19864595 0.71602409 0.72908665 0.69864595 0.55488926 0.72908665 0.80135405 0.07102416 0.42698663 0.26296574 0.50198920 0.42698663 0.23703426 0.92897584 0.57301337 0.73703426 0.49801080 0.57301337 0.76296574 0.00584414 0.65682375 0.15601882 0.33733212 0.65682375 0.34398118 0.99415586 0.34317625 0.84398118 0.66266788 0.34317625 0.65601882 0.78842825 0.10311013 0.15434979 0.10846162 0.10311013 0.34565021 0.21157175 0.89688987 0.84565021 0.89153838 0.89688987 0.65434979 M6_341_700_D2_0.02_e5_accurate 1 9.867372 0.000000 -0.031234 4.933686 3.608712 -0.015617 -3.737512 -0.000000 23.872686 Mg S O H 4 4 40 48 Direct configuration= 22 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06191032 0.87617935 0.25000000 0.93808968 0.12382065 0.75000000 0.42375400 0.89290087 0.12317162 0.68334514 0.89290087 0.37682838 0.57624600 0.10709913 0.87682838 0.31665486 0.10709913 0.62317162 0.17884589 0.18791752 0.13569457 0.63323660 0.18791752 0.36430543 0.82115411 0.81208248 0.86430543 0.36676340 0.81208248 0.63569457 0.54995501 0.88289930 0.16795326 0.56714569 0.88289930 0.33204674 0.45004499 0.11710070 0.83204674 0.43285431 0.11710070 0.66795326 0.42293116 0.98085679 0.06770895 0.59621205 0.98085679 0.43229105 0.57706884 0.01914321 0.93229105 0.40378795 0.01914321 0.56770895 0.53672116 0.52553724 0.11829763 0.93774160 0.52553724 0.38170237 0.46327884 0.47446276 0.88170237 0.06225840 0.47446276 0.61829763 0.86924743 0.44096493 0.04549899 0.68978764 0.44096493 0.45450101 0.13075257 0.55903507 0.95450101 0.31021236 0.55903507 0.54549899 0.20203024 0.66026255 0.06984003 0.13770721 0.66026255 0.43015997 0.79796976 0.33973745 0.93015997 0.86229279 0.33973745 0.56984003 0.75303236 0.11093116 0.02079529 0.13603648 0.11093116 0.47920471 0.24696764 0.88906884 0.97920471 0.86396352 0.88906884 0.52079529 0.73426465 0.29266023 0.28084401 0.97307514 0.29266023 0.21915599 0.26573535 0.70733977 0.71915599 0.02692486 0.70733977 0.78084401 0.13154581 0.49255659 0.28136418 0.37589759 0.49255659 0.21863582 0.86845419 0.50744341 0.71863582 0.62410241 0.50744341 0.78136418 0.91440041 0.88234167 0.17860261 0.20325792 0.88234167 0.32139739 0.08559959 0.11765833 0.82139739 0.79674208 0.11765833 0.67860261 0.96626978 0.37841999 0.07930206 0.65531024 0.37841999 0.42069794 0.03373022 0.62158001 0.92069794 0.34468976 0.62158001 0.57930206 0.70752163 0.64852706 0.05472356 0.64395131 0.64852706 0.44527644 0.29247837 0.35147294 0.94527644 0.35604869 0.35147294 0.55472356 0.27154016 0.42144699 0.06602058 0.30701285 0.42144699 0.43397942 0.72845984 0.57855301 0.93397942 0.69298715 0.57855301 0.56602058 0.32063848 0.60583105 0.09113140 0.07353047 0.60583105 0.40886860 0.67936152 0.39416895 0.90886860 0.92646953 0.39416895 0.59113140 0.65711980 0.27451744 0.05186123 0.06836276 0.27451744 0.44813877 0.34288020 0.72548256 0.94813877 0.93163724 0.72548256 0.55186123 0.68432421 0.07448378 0.99530515 0.24119202 0.07448378 0.50469485 0.31567579 0.92551622 0.00469485 0.75880798 0.92551622 0.49530515 0.73337427 0.19549685 0.31050111 0.07112888 0.19549685 0.18949889 0.26662573 0.80450315 0.68949889 0.92887112 0.80450315 0.81050111 0.67212097 0.51536515 0.29821251 0.81251387 0.51536515 0.20178749 0.32787903 0.48463485 0.70178749 0.18748613 0.48463485 0.79821251 0.28373809 0.27101852 0.30132310 0.44524339 0.27101852 0.19867690 0.71626191 0.72898148 0.69867690 0.55475661 0.72898148 0.80132310 0.07101831 0.42687305 0.26291004 0.50210863 0.42687305 0.23708996 0.92898169 0.57312695 0.73708996 0.49789137 0.57312695 0.76291004 0.00579683 0.65701704 0.15597943 0.33718614 0.65701704 0.34402057 0.99420317 0.34298296 0.84402057 0.66281386 0.34298296 0.65597943 0.78848758 0.10303142 0.15431860 0.10848100 0.10303142 0.34568140 0.21151242 0.89696858 0.84568140 0.89151900 0.89696858 0.65431860 M6_341_700_D2_0.02_e5_accurate 1 9.866634 0.000000 -0.031201 4.933317 3.608987 -0.015600 -3.737146 -0.000000 23.874460 Mg S O H 4 4 40 48 Direct configuration= 23 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06196867 0.87606265 0.25000000 0.93803133 0.12393735 0.75000000 0.42380640 0.89283211 0.12316462 0.68336149 0.89283211 0.37683538 0.57619360 0.10716789 0.87683538 0.31663851 0.10716789 0.62316462 0.17884527 0.18789945 0.13568754 0.63325528 0.18789945 0.36431246 0.82115473 0.81210055 0.86431246 0.36674472 0.81210055 0.63568754 0.54998915 0.88291606 0.16795488 0.56709479 0.88291606 0.33204512 0.45001085 0.11708394 0.83204512 0.43290521 0.11708394 0.66795488 0.42297289 0.98086687 0.06770235 0.59616024 0.98086687 0.43229765 0.57702711 0.01913313 0.93229765 0.40383976 0.01913313 0.56770235 0.53668963 0.52557491 0.11829706 0.93773545 0.52557491 0.38170294 0.46331037 0.47442509 0.88170294 0.06226455 0.47442509 0.61829706 0.86922830 0.44103915 0.04550010 0.68973255 0.44103915 0.45449990 0.13077170 0.55896085 0.95449990 0.31026745 0.55896085 0.54550010 0.20198502 0.66027931 0.06986096 0.13773567 0.66027931 0.43013904 0.79801498 0.33972069 0.93013904 0.86226433 0.33972069 0.56986096 0.75292289 0.11106804 0.02077998 0.13600907 0.11106804 0.47922002 0.24707711 0.88893196 0.97922002 0.86399093 0.88893196 0.52077998 0.73432020 0.29262337 0.28087219 0.97305644 0.29262337 0.21912781 0.26567980 0.70737663 0.71912781 0.02694356 0.70737663 0.78087219 0.13150041 0.49255891 0.28135847 0.37594068 0.49255891 0.21864153 0.86849959 0.50744109 0.71864153 0.62405932 0.50744109 0.78135847 0.91439986 0.88235684 0.17858482 0.20324330 0.88235684 0.32141518 0.08560014 0.11764316 0.82141518 0.79675670 0.11764316 0.67858482 0.96628771 0.37842236 0.07929349 0.65528994 0.37842236 0.42070651 0.03371229 0.62157764 0.92070651 0.34471006 0.62157764 0.57929349 0.70749970 0.64853843 0.05470487 0.64396187 0.64853843 0.44529513 0.29250030 0.35146157 0.94529513 0.35603813 0.35146157 0.55470487 0.27141473 0.42156985 0.06601232 0.30701542 0.42156985 0.43398768 0.72858527 0.57843015 0.93398768 0.69298458 0.57843015 0.56601232 0.32058661 0.60588085 0.09115382 0.07353254 0.60588085 0.40884618 0.67941339 0.39411915 0.90884618 0.92646746 0.39411915 0.59115382 0.65705042 0.27454366 0.05184711 0.06840591 0.27454366 0.44815289 0.34294958 0.72545634 0.94815289 0.93159409 0.72545634 0.55184711 0.68418565 0.07468139 0.99530082 0.24113298 0.07468139 0.50469918 0.31581435 0.92531861 0.00469918 0.75886702 0.92531861 0.49530082 0.73341638 0.19540826 0.31051276 0.07117537 0.19540826 0.18948724 0.26658362 0.80459174 0.68948724 0.92882463 0.80459174 0.81051276 0.67211258 0.51538594 0.29821186 0.81250148 0.51538594 0.20178814 0.32788742 0.48461406 0.70178814 0.18749852 0.48461406 0.79821186 0.28359255 0.27108287 0.30130416 0.44532458 0.27108287 0.19869584 0.71640745 0.72891713 0.69869584 0.55467542 0.72891713 0.80130416 0.07101472 0.42680356 0.26287595 0.50218171 0.42680356 0.23712405 0.92898528 0.57319644 0.73712405 0.49781829 0.57319644 0.76287595 0.00576789 0.65713531 0.15595533 0.33709680 0.65713531 0.34404467 0.99423211 0.34286469 0.84404467 0.66290320 0.34286469 0.65595533 0.78852388 0.10298326 0.15429952 0.10849286 0.10298326 0.34570048 0.21147612 0.89701674 0.84570048 0.89150714 0.89701674 0.65429952 M6_341_700_D2_0.02_e5_accurate 1 9.865159 0.000000 -0.031134 4.932579 3.609537 -0.015567 -3.736415 -0.000000 23.878006 Mg S O H 4 4 40 48 Direct configuration= 24 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06208537 0.87582927 0.25000000 0.93791463 0.12417073 0.75000000 0.42391120 0.89269461 0.12315063 0.68339419 0.89269461 0.37684937 0.57608880 0.10730539 0.87684937 0.31660581 0.10730539 0.62315063 0.17884403 0.18786331 0.13567347 0.63329266 0.18786331 0.36432653 0.82115597 0.81213669 0.86432653 0.36670734 0.81213669 0.63567347 0.55005743 0.88294958 0.16795812 0.56699299 0.88294958 0.33204188 0.44994257 0.11705042 0.83204188 0.43300701 0.11705042 0.66795812 0.42305636 0.98088703 0.06768914 0.59605661 0.98088703 0.43231086 0.57694364 0.01911297 0.93231086 0.40394339 0.01911297 0.56768914 0.53662659 0.52565025 0.11829593 0.93772315 0.52565025 0.38170407 0.46337341 0.47434975 0.88170407 0.06227685 0.47434975 0.61829593 0.86919006 0.44118757 0.04550231 0.68962237 0.44118757 0.45449769 0.13080994 0.55881243 0.95449769 0.31037763 0.55881243 0.54550231 0.20189457 0.66031284 0.06990282 0.13779259 0.66031284 0.43009718 0.79810543 0.33968716 0.93009718 0.86220741 0.33968716 0.56990282 0.75270397 0.11134178 0.02074938 0.13595426 0.11134178 0.47925062 0.24729603 0.88865822 0.97925062 0.86404574 0.88865822 0.52074938 0.73443132 0.29254965 0.28092854 0.97301904 0.29254965 0.21907146 0.26556868 0.70745035 0.71907146 0.02698096 0.70745035 0.78092854 0.13140959 0.49256355 0.28134705 0.37602686 0.49256355 0.21865295 0.86859041 0.50743645 0.71865295 0.62397314 0.50743645 0.78134705 0.91439875 0.88238719 0.17854924 0.20321407 0.88238719 0.32145076 0.08560125 0.11761281 0.82145076 0.79678593 0.11761281 0.67854924 0.96632356 0.37842711 0.07927636 0.65524934 0.37842711 0.42072364 0.03367644 0.62157289 0.92072364 0.34475066 0.62157289 0.57927636 0.70745583 0.64856117 0.05466751 0.64398300 0.64856117 0.44533249 0.29254417 0.35143883 0.94533249 0.35601700 0.35143883 0.55466751 0.27116385 0.42181556 0.06599580 0.30702059 0.42181556 0.43400420 0.72883615 0.57818444 0.93400420 0.69297941 0.57818444 0.56599580 0.32048289 0.60598044 0.09119868 0.07353667 0.60598044 0.40880132 0.67951711 0.39401956 0.90880132 0.92646333 0.39401956 0.59119868 0.65691167 0.27459612 0.05181887 0.06849222 0.27459612 0.44818113 0.34308833 0.72540388 0.94818113 0.93150778 0.72540388 0.55181887 0.68390852 0.07507657 0.99529217 0.24101492 0.07507657 0.50470783 0.31609148 0.92492343 0.00470783 0.75898508 0.92492343 0.49529217 0.73350057 0.19523109 0.31053606 0.07126834 0.19523109 0.18946394 0.26649943 0.80476891 0.68946394 0.92873166 0.80476891 0.81053606 0.67209578 0.51542752 0.29821055 0.81247669 0.51542752 0.20178945 0.32790422 0.48457248 0.70178945 0.18752331 0.48457248 0.79821055 0.28330146 0.27121156 0.30126628 0.44548698 0.27121156 0.19873372 0.71669854 0.72878844 0.69873372 0.55451302 0.72878844 0.80126628 0.07100754 0.42666458 0.26280779 0.50232787 0.42666458 0.23719221 0.92899246 0.57333542 0.73719221 0.49767213 0.57333542 0.76280779 0.00571003 0.65737185 0.15590713 0.33691814 0.65737185 0.34409287 0.99428997 0.34262815 0.84409287 0.66308186 0.34262815 0.65590713 0.78859650 0.10288694 0.15426135 0.10851656 0.10288694 0.34573865 0.21140350 0.89711306 0.84573865 0.89148344 0.89711306 0.65426135 M6_341_700_D2_0.02_e5_accurate 1 9.866007 0.000000 -0.031172 4.933003 3.609220 -0.015586 -3.736835 -0.000000 23.875967 Mg S O H 4 4 40 48 Direct configuration= 25 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06201828 0.87596344 0.25000000 0.93798172 0.12403656 0.75000000 0.42385094 0.89277366 0.12315867 0.68337540 0.89277366 0.37684133 0.57614906 0.10722634 0.87684133 0.31662460 0.10722634 0.62315867 0.17884474 0.18788409 0.13568156 0.63327117 0.18788409 0.36431844 0.82115526 0.81211591 0.86431844 0.36672883 0.81211591 0.63568156 0.55001816 0.88293031 0.16795626 0.56705153 0.88293031 0.33204374 0.44998184 0.11706969 0.83204374 0.43294847 0.11706969 0.66795626 0.42300835 0.98087544 0.06769674 0.59611620 0.98087544 0.43230326 0.57699165 0.01912456 0.93230326 0.40388380 0.01912456 0.56769674 0.53666284 0.52560694 0.11829658 0.93773022 0.52560694 0.38170342 0.46333716 0.47439306 0.88170342 0.06226978 0.47439306 0.61829658 0.86921204 0.44110224 0.04550104 0.68968572 0.44110224 0.45449896 0.13078796 0.55889776 0.95449896 0.31031428 0.55889776 0.54550104 0.20194658 0.66029356 0.06987876 0.13775985 0.66029356 0.43012124 0.79805342 0.33970644 0.93012124 0.86224015 0.33970644 0.56987876 0.75282984 0.11118441 0.02076698 0.13598576 0.11118441 0.47923302 0.24717016 0.88881559 0.97923302 0.86401424 0.88881559 0.52076698 0.73436743 0.29259203 0.28089615 0.97304055 0.29259203 0.21910385 0.26563257 0.70740797 0.71910385 0.02695945 0.70740797 0.78089615 0.13146182 0.49256088 0.28135361 0.37597730 0.49256088 0.21864639 0.86853818 0.50743912 0.71864639 0.62402270 0.50743912 0.78135361 0.91439938 0.88236974 0.17856970 0.20323088 0.88236974 0.32143030 0.08560062 0.11763026 0.82143030 0.79676912 0.11763026 0.67856970 0.96630294 0.37842438 0.07928621 0.65527269 0.37842438 0.42071379 0.03369706 0.62157562 0.92071379 0.34472731 0.62157562 0.57928621 0.70748105 0.64854810 0.05468899 0.64397085 0.64854810 0.44531101 0.29251895 0.35145190 0.94531101 0.35602915 0.35145190 0.55468899 0.27130810 0.42167430 0.06600529 0.30701760 0.42167430 0.43399471 0.72869190 0.57832570 0.93399471 0.69298240 0.57832570 0.56600529 0.32054253 0.60592318 0.09117289 0.07353428 0.60592318 0.40882711 0.67945747 0.39407682 0.90882711 0.92646572 0.39407682 0.59117289 0.65699145 0.27456596 0.05183511 0.06844258 0.27456596 0.44816489 0.34300855 0.72543404 0.94816489 0.93155742 0.72543404 0.55183511 0.68406785 0.07484938 0.99529714 0.24108278 0.07484938 0.50470286 0.31593215 0.92515062 0.00470286 0.75891722 0.92515062 0.49529714 0.73345217 0.19533294 0.31052267 0.07121489 0.19533294 0.18947733 0.26654783 0.80466706 0.68947733 0.92878511 0.80466706 0.81052267 0.67210544 0.51540361 0.29821130 0.81249094 0.51540361 0.20178870 0.32789456 0.48459639 0.70178870 0.18750906 0.48459639 0.79821130 0.28346884 0.27113758 0.30128806 0.44539358 0.27113758 0.19871194 0.71653116 0.72886242 0.69871194 0.55460642 0.72886242 0.80128806 0.07101168 0.42674448 0.26284698 0.50224383 0.42674448 0.23715302 0.92898832 0.57325552 0.73715302 0.49775617 0.57325552 0.76284698 0.00574328 0.65723587 0.15593484 0.33702087 0.65723587 0.34406516 0.99425672 0.34276413 0.84406516 0.66297913 0.34276413 0.65593484 0.78855475 0.10294231 0.15428329 0.10850294 0.10294231 0.34571671 0.21144525 0.89705769 0.84571671 0.89149706 0.89705769 0.65428329 M6_341_700_D2_0.02_e5_accurate 1 9.864647 0.000000 -0.031212 4.932323 3.609565 -0.015606 -3.736408 -0.000000 23.878127 Mg S O H 4 4 40 48 Direct configuration= 26 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06208765 0.87582471 0.25000000 0.93791235 0.12417529 0.75000000 0.42386269 0.89285804 0.12315177 0.68327927 0.89285804 0.37684823 0.57613731 0.10714196 0.87684823 0.31672073 0.10714196 0.62315177 0.17890835 0.18778665 0.13566257 0.63330500 0.18778665 0.36433743 0.82109165 0.81221335 0.86433743 0.36669500 0.81221335 0.63566257 0.55007360 0.88290259 0.16794096 0.56702381 0.88290259 0.33205904 0.44992640 0.11709741 0.83205904 0.43297619 0.11709741 0.66794096 0.42310110 0.98085502 0.06770465 0.59604387 0.98085502 0.43229535 0.57689890 0.01914498 0.93229535 0.40395613 0.01914498 0.56770465 0.53661097 0.52566687 0.11829271 0.93772215 0.52566687 0.38170729 0.46338903 0.47433313 0.88170729 0.06227785 0.47433313 0.61829271 0.86921935 0.44118163 0.04549897 0.68959902 0.44118163 0.45450103 0.13078065 0.55881837 0.95450103 0.31040098 0.55881837 0.54549897 0.20186622 0.66039302 0.06991370 0.13774076 0.66039302 0.43008630 0.79813378 0.33960698 0.93008630 0.86225924 0.33960698 0.56991370 0.75264570 0.11146913 0.02073634 0.13588517 0.11146913 0.47926366 0.24735430 0.88853087 0.97926366 0.86411483 0.88853087 0.52073634 0.73447816 0.29244654 0.28092205 0.97307531 0.29244654 0.21907795 0.26552184 0.70755346 0.71907795 0.02692469 0.70755346 0.78092205 0.13130662 0.49266544 0.28132626 0.37602794 0.49266544 0.21867374 0.86869338 0.50733456 0.71867374 0.62397206 0.50733456 0.78132626 0.91436738 0.88244572 0.17854371 0.20318690 0.88244572 0.32145629 0.08563262 0.11755428 0.82145629 0.79681310 0.11755428 0.67854371 0.96640151 0.37836906 0.07927941 0.65522943 0.37836906 0.42072059 0.03359849 0.62163094 0.92072059 0.34477057 0.62163094 0.57927941 0.70739125 0.64864246 0.05466204 0.64396629 0.64864246 0.44533796 0.29260875 0.35135754 0.94533796 0.35603371 0.35135754 0.55466204 0.27111409 0.42181926 0.06599587 0.30706665 0.42181926 0.43400413 0.72888591 0.57818074 0.93400413 0.69293335 0.57818074 0.56599587 0.32044311 0.60604902 0.09121810 0.07350786 0.60604902 0.40878190 0.67955689 0.39395098 0.90878190 0.92649214 0.39395098 0.59121810 0.65683975 0.27464576 0.05181089 0.06851449 0.27464576 0.44818911 0.34316025 0.72535424 0.94818911 0.93148551 0.72535424 0.55181089 0.68382421 0.07518032 0.99528889 0.24099548 0.07518032 0.50471111 0.31617579 0.92481968 0.00471111 0.75900452 0.92481968 0.49528889 0.73350905 0.19516542 0.31055283 0.07132553 0.19516542 0.18944717 0.26649095 0.80483458 0.68944717 0.92867447 0.80483458 0.81055283 0.67207223 0.51559489 0.29823203 0.81233288 0.51559489 0.20176797 0.32792777 0.48440511 0.70176797 0.18766712 0.48440511 0.79823203 0.28333545 0.27106883 0.30126642 0.44559572 0.27106883 0.19873358 0.71666455 0.72893117 0.69873358 0.55440428 0.72893117 0.80126642 0.07102519 0.42662994 0.26280279 0.50234486 0.42662994 0.23719721 0.92897481 0.57337006 0.73719721 0.49765514 0.57337006 0.76280279 0.00572282 0.65739210 0.15589189 0.33688509 0.65739210 0.34410811 0.99427718 0.34260790 0.84410811 0.66311491 0.34260790 0.65589189 0.78863334 0.10283338 0.15424878 0.10853328 0.10283338 0.34575122 0.21136666 0.89716662 0.84575122 0.89146672 0.89716662 0.65424878 M6_341_700_D2_0.02_e5_accurate 1 9.863790 0.000000 -0.031236 4.931895 3.609782 -0.015618 -3.736139 -0.000000 23.879487 Mg S O H 4 4 40 48 Direct configuration= 27 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06213132 0.87573735 0.25000000 0.93786868 0.12426265 0.75000000 0.42387010 0.89291117 0.12314743 0.68321873 0.89291117 0.37685257 0.57612990 0.10708883 0.87685257 0.31678127 0.10708883 0.62314743 0.17894841 0.18772530 0.13565062 0.63332629 0.18772530 0.36434938 0.82105159 0.81227470 0.86434938 0.36667371 0.81227470 0.63565062 0.55010851 0.88288514 0.16793133 0.56700635 0.88288514 0.33206867 0.44989149 0.11711486 0.83206867 0.43299365 0.11711486 0.66793133 0.42315952 0.98084216 0.06770963 0.59599832 0.98084216 0.43229037 0.57684048 0.01915784 0.93229037 0.40400168 0.01915784 0.56770963 0.53657831 0.52570461 0.11829027 0.93771707 0.52570461 0.38170973 0.46342169 0.47429539 0.88170973 0.06228293 0.47429539 0.61829027 0.86922396 0.44123162 0.04549766 0.68954442 0.44123162 0.45450234 0.13077604 0.55876838 0.95450234 0.31045558 0.55876838 0.54549766 0.20181561 0.66045565 0.06993570 0.13772874 0.66045565 0.43006430 0.79818439 0.33954435 0.93006430 0.86227126 0.33954435 0.56993570 0.75252975 0.11164841 0.02071704 0.13582184 0.11164841 0.47928296 0.24747025 0.88835159 0.97928296 0.86417816 0.88835159 0.52071704 0.73454789 0.29235493 0.28093836 0.97309719 0.29235493 0.21906164 0.26545211 0.70764507 0.71906164 0.02690281 0.70764507 0.78093836 0.13120889 0.49273128 0.28130904 0.37605984 0.49273128 0.21869096 0.86879111 0.50726872 0.71869096 0.62394016 0.50726872 0.78130904 0.91434723 0.88249356 0.17852735 0.20315921 0.88249356 0.32147265 0.08565277 0.11750644 0.82147265 0.79684079 0.11750644 0.67852735 0.96646359 0.37833423 0.07927512 0.65520219 0.37833423 0.42072488 0.03353641 0.62166577 0.92072488 0.34479781 0.62166577 0.57927512 0.70733470 0.64870188 0.05464506 0.64396342 0.64870188 0.44535494 0.29266530 0.35129812 0.94535494 0.35603658 0.35129812 0.55464506 0.27099191 0.42191054 0.06598994 0.30709755 0.42191054 0.43401006 0.72900809 0.57808946 0.93401006 0.69290245 0.57808946 0.56598994 0.32038051 0.60612826 0.09124657 0.07349124 0.60612826 0.40875343 0.67961949 0.39387174 0.90875343 0.92650876 0.39387174 0.59124657 0.65674422 0.27469600 0.05179564 0.06855978 0.27469600 0.44820436 0.34325578 0.72530400 0.94820436 0.93144022 0.72530400 0.55179564 0.68367078 0.07538870 0.99528369 0.24094053 0.07538870 0.50471631 0.31632922 0.92461130 0.00471631 0.75905947 0.92461130 0.49528369 0.73354486 0.19505993 0.31057183 0.07139520 0.19505993 0.18942817 0.26645514 0.80494007 0.68942817 0.92860480 0.80494007 0.81057183 0.67205132 0.51571532 0.29824507 0.81223334 0.51571532 0.20175493 0.32794868 0.48428468 0.70175493 0.18776666 0.48428468 0.79824507 0.28325143 0.27102555 0.30125280 0.44572302 0.27102555 0.19874720 0.71674857 0.72897445 0.69874720 0.55427698 0.72897445 0.80125280 0.07103370 0.42655781 0.26277496 0.50240848 0.42655781 0.23722504 0.92896630 0.57344219 0.73722504 0.49759152 0.57344219 0.76277496 0.00570995 0.65749047 0.15586485 0.33679959 0.65749047 0.34413515 0.99429005 0.34250953 0.84413515 0.66320041 0.34250953 0.65586485 0.78868283 0.10276479 0.15422705 0.10855238 0.10276479 0.34577295 0.21131717 0.89723521 0.84577295 0.89144762 0.89723521 0.65422705 M6_341_700_D2_0.02_e5_accurate 1 9.862683 0.000000 -0.031339 4.931342 3.609573 -0.015670 -3.735969 -0.000000 23.879640 Mg S O H 4 4 40 48 Direct configuration= 28 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06211330 0.87577341 0.25000000 0.93788670 0.12422659 0.75000000 0.42387929 0.89289094 0.12314485 0.68322976 0.89289094 0.37685515 0.57612071 0.10710906 0.87685515 0.31677024 0.10710906 0.62314485 0.17899271 0.18770357 0.13563672 0.63330372 0.18770357 0.36436328 0.82100729 0.81229643 0.86436328 0.36669628 0.81229643 0.63563672 0.55015067 0.88283544 0.16791670 0.56701389 0.88283544 0.33208330 0.44984933 0.11716456 0.83208330 0.43298611 0.11716456 0.66791670 0.42321764 0.98082098 0.06772387 0.59596138 0.98082098 0.43227613 0.57678236 0.01917902 0.93227613 0.40403862 0.01917902 0.56772387 0.53652881 0.52584548 0.11828471 0.93762569 0.52584548 0.38171529 0.46347119 0.47415452 0.88171529 0.06237431 0.47415452 0.61828471 0.86923408 0.44125543 0.04549282 0.68951048 0.44125543 0.45450718 0.13076592 0.55874457 0.95450718 0.31048952 0.55874457 0.54549282 0.20174484 0.66054014 0.06994197 0.13771503 0.66054014 0.43005803 0.79825516 0.33945986 0.93005803 0.86228497 0.33945986 0.56994197 0.75243402 0.11184362 0.02069661 0.13572236 0.11184362 0.47930339 0.24756598 0.88815638 0.97930339 0.86427764 0.88815638 0.52069661 0.73454663 0.29238798 0.28096065 0.97306540 0.29238798 0.21903935 0.26545337 0.70761202 0.71903935 0.02693460 0.70761202 0.78096065 0.13118197 0.49272441 0.28129530 0.37609362 0.49272441 0.21870470 0.86881803 0.50727559 0.71870470 0.62390638 0.50727559 0.78129530 0.91436135 0.88246346 0.17852397 0.20317520 0.88246346 0.32147603 0.08563865 0.11753654 0.82147603 0.79682480 0.11753654 0.67852397 0.96653884 0.37828986 0.07927391 0.65517131 0.37828986 0.42072609 0.03346116 0.62171014 0.92072609 0.34482869 0.62171014 0.57927391 0.70732011 0.64873129 0.05463848 0.64394860 0.64873129 0.44536152 0.29267989 0.35126871 0.94536152 0.35605140 0.35126871 0.55463848 0.27090208 0.42201201 0.06599513 0.30708591 0.42201201 0.43400487 0.72909792 0.57798799 0.93400487 0.69291409 0.57798799 0.56599513 0.32033890 0.60620236 0.09127890 0.07345875 0.60620236 0.40872110 0.67966110 0.39379764 0.90872110 0.92654125 0.39379764 0.59127890 0.65662928 0.27479691 0.05178871 0.06857381 0.27479691 0.44821129 0.34337072 0.72520309 0.94821129 0.93142619 0.72520309 0.55178871 0.68354530 0.07553608 0.99527363 0.24091863 0.07553608 0.50472637 0.31645470 0.92446392 0.00472637 0.75908137 0.92446392 0.49527363 0.73355794 0.19503424 0.31058313 0.07140782 0.19503424 0.18941687 0.26644206 0.80496576 0.68941687 0.92859218 0.80496576 0.81058313 0.67209430 0.51569766 0.29826295 0.81220803 0.51569766 0.20173705 0.32790570 0.48430234 0.70173705 0.18779197 0.48430234 0.79826295 0.28322100 0.27094514 0.30124435 0.44583386 0.27094514 0.19875565 0.71677900 0.72905486 0.69875565 0.55416614 0.72905486 0.80124435 0.07100979 0.42651491 0.26275549 0.50247528 0.42651491 0.23724451 0.92899021 0.57348509 0.73724451 0.49752472 0.57348509 0.76275549 0.00573245 0.65752309 0.15584404 0.33674447 0.65752309 0.34415596 0.99426755 0.34247691 0.84415596 0.66325553 0.34247691 0.65584404 0.78867999 0.10280098 0.15419976 0.10851903 0.10280098 0.34580024 0.21132001 0.89719902 0.84580024 0.89148097 0.89719902 0.65419976 M6_341_700_D2_0.02_e5_accurate 1 9.861447 0.000000 -0.031455 4.930724 3.609340 -0.015727 -3.735780 -0.000000 23.879810 Mg S O H 4 4 40 48 Direct configuration= 29 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06209317 0.87581367 0.25000000 0.93790683 0.12418633 0.75000000 0.42388956 0.89286836 0.12314196 0.68324209 0.89286836 0.37685804 0.57611044 0.10713164 0.87685804 0.31675791 0.10713164 0.62314196 0.17904217 0.18767931 0.13562120 0.63327852 0.18767931 0.36437880 0.82095783 0.81232069 0.86437880 0.36672148 0.81232069 0.63562120 0.55019774 0.88277995 0.16790037 0.56702231 0.88277995 0.33209963 0.44980226 0.11722005 0.83209963 0.43297769 0.11722005 0.66790037 0.42328254 0.98079732 0.06773976 0.59592014 0.98079732 0.43226024 0.57671746 0.01920268 0.93226024 0.40407986 0.01920268 0.56773976 0.53647355 0.52600277 0.11827850 0.93752367 0.52600277 0.38172150 0.46352645 0.47399723 0.88172150 0.06247633 0.47399723 0.61827850 0.86924539 0.44128201 0.04548741 0.68947259 0.44128201 0.45451259 0.13075461 0.55871799 0.95451259 0.31052741 0.55871799 0.54548741 0.20166582 0.66063447 0.06994895 0.13769972 0.66063447 0.43005105 0.79833418 0.33936553 0.93005105 0.86230028 0.33936553 0.56994895 0.75232714 0.11206157 0.02067380 0.13561128 0.11206157 0.47932620 0.24767286 0.88793843 0.97932620 0.86438872 0.88793843 0.52067380 0.73454522 0.29242489 0.28098553 0.97302990 0.29242489 0.21901447 0.26545478 0.70757511 0.71901447 0.02697010 0.70757511 0.78098553 0.13115191 0.49271675 0.28127997 0.37613134 0.49271675 0.21872003 0.86884809 0.50728325 0.71872003 0.62386866 0.50728325 0.78127997 0.91437711 0.88242984 0.17852019 0.20319305 0.88242984 0.32147981 0.08562289 0.11757016 0.82147981 0.79680695 0.11757016 0.67852019 0.96662286 0.37824032 0.07927256 0.65513684 0.37824032 0.42072744 0.03337714 0.62175968 0.92072744 0.34486316 0.62175968 0.57927256 0.70730382 0.64876413 0.05463112 0.64393204 0.64876413 0.44536888 0.29269618 0.35123587 0.94536888 0.35606796 0.35123587 0.55463112 0.27080178 0.42212531 0.06600093 0.30707291 0.42212531 0.43399907 0.72919822 0.57787469 0.93399907 0.69292709 0.57787469 0.56600093 0.32029244 0.60628509 0.09131500 0.07342247 0.60628509 0.40868500 0.67970756 0.39371491 0.90868500 0.92657753 0.39371491 0.59131500 0.65650095 0.27490957 0.05178097 0.06858948 0.27490957 0.44821903 0.34349905 0.72509043 0.94821903 0.93141052 0.72509043 0.55178097 0.68340521 0.07570062 0.99526240 0.24089418 0.07570062 0.50473760 0.31659479 0.92429938 0.00473760 0.75910582 0.92429938 0.49526240 0.73357254 0.19500556 0.31059574 0.07142190 0.19500556 0.18940426 0.26642746 0.80499444 0.68940426 0.92857810 0.80499444 0.81059574 0.67214228 0.51567793 0.29828292 0.81217977 0.51567793 0.20171708 0.32785772 0.48432207 0.70171708 0.18782023 0.48432207 0.79828292 0.28318703 0.27085536 0.30123492 0.44595760 0.27085536 0.19876508 0.71681297 0.72914464 0.69876508 0.55404240 0.72914464 0.80123492 0.07098310 0.42646702 0.26273375 0.50254988 0.42646702 0.23726625 0.92901690 0.57353298 0.73726625 0.49745012 0.57353298 0.76273375 0.00575758 0.65755950 0.15582081 0.33668293 0.65755950 0.34417919 0.99424242 0.34244050 0.84417919 0.66331707 0.34244050 0.65582081 0.78867683 0.10284138 0.15416930 0.10848179 0.10284138 0.34583070 0.21132317 0.89715862 0.84583070 0.89151821 0.89715862 0.65416930 M6_341_700_D2_0.02_e5_accurate 1 9.860536 0.000000 -0.031678 4.930268 3.609142 -0.015839 -3.735975 -0.000000 23.879638 Mg S O H 4 4 40 48 Direct configuration= 30 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06206190 0.87587621 0.25000000 0.93793810 0.12412379 0.75000000 0.42390543 0.89288686 0.12313984 0.68320771 0.89288686 0.37686016 0.57609457 0.10711314 0.87686016 0.31679229 0.10711314 0.62313984 0.17903238 0.18772760 0.13561255 0.63324001 0.18772760 0.36438745 0.82096762 0.81227240 0.86438745 0.36675999 0.81227240 0.63561255 0.55024149 0.88273277 0.16789303 0.56702574 0.88273277 0.33210697 0.44975851 0.11726723 0.83210697 0.43297426 0.11726723 0.66789303 0.42332453 0.98078855 0.06774606 0.59588693 0.98078855 0.43225394 0.57667547 0.01921145 0.93225394 0.40411307 0.01921145 0.56774606 0.53646582 0.52602095 0.11827234 0.93751322 0.52602095 0.38172766 0.46353418 0.47397905 0.88172766 0.06248678 0.47397905 0.61827234 0.86926954 0.44128442 0.04548690 0.68944605 0.44128442 0.45451310 0.13073046 0.55871558 0.95451310 0.31055395 0.55871558 0.54548690 0.20162736 0.66070973 0.06995585 0.13766291 0.66070973 0.43004415 0.79837264 0.33929027 0.93004415 0.86233709 0.33929027 0.56995585 0.75221726 0.11225048 0.02065863 0.13553226 0.11225048 0.47934137 0.24778274 0.88774952 0.97934137 0.86446774 0.88774952 0.52065863 0.73453541 0.29245583 0.28099983 0.97300877 0.29245583 0.21900017 0.26546459 0.70754417 0.71900017 0.02699123 0.70754417 0.78099983 0.13116036 0.49265942 0.28127063 0.37618022 0.49265942 0.21872937 0.86883964 0.50734058 0.71872937 0.62381978 0.50734058 0.78127063 0.91434672 0.88247257 0.17851135 0.20318071 0.88247257 0.32148865 0.08565328 0.11752743 0.82148865 0.79681929 0.11752743 0.67851135 0.96666667 0.37821806 0.07926700 0.65511528 0.37821806 0.42073300 0.03333333 0.62178194 0.92073300 0.34488472 0.62178194 0.57926700 0.70731177 0.64877233 0.05462998 0.64391589 0.64877233 0.44537002 0.29268823 0.35122767 0.94537002 0.35608411 0.35122767 0.55462998 0.27074577 0.42219509 0.06600868 0.30705914 0.42219509 0.43399132 0.72925423 0.57780491 0.93399132 0.69294086 0.57780491 0.56600868 0.32023412 0.60635576 0.09133617 0.07341012 0.60635576 0.40866383 0.67976588 0.39364424 0.90866383 0.92658988 0.39364424 0.59133617 0.65642169 0.27498152 0.05177319 0.06859679 0.27498152 0.44822681 0.34357831 0.72501848 0.94822681 0.93140321 0.72501848 0.55177319 0.68332882 0.07579942 0.99525552 0.24087177 0.07579942 0.50474448 0.31667118 0.92420058 0.00474448 0.75912823 0.92420058 0.49525552 0.73357440 0.19501171 0.31060441 0.07141389 0.19501171 0.18939559 0.26642560 0.80498829 0.68939559 0.92858611 0.80498829 0.81060441 0.67218698 0.51564904 0.29830187 0.81216398 0.51564904 0.20169813 0.32781302 0.48435096 0.70169813 0.18783602 0.48435096 0.79830187 0.28317235 0.27079504 0.30122899 0.44603262 0.27079504 0.19877101 0.71682765 0.72920496 0.69877101 0.55396738 0.72920496 0.80122899 0.07095240 0.42645401 0.26272103 0.50259358 0.42645401 0.23727897 0.92904760 0.57354599 0.73727897 0.49740642 0.57354599 0.76272103 0.00579448 0.65755013 0.15580637 0.33665540 0.65755013 0.34419363 0.99420552 0.34244987 0.84419363 0.66334460 0.34244987 0.65580637 0.78869873 0.10283516 0.15415504 0.10846611 0.10283516 0.34584496 0.21130127 0.89716484 0.84584496 0.89153389 0.89716484 0.65415504 M6_341_700_D2_0.02_e5_accurate 1 9.857801 0.000000 -0.032347 4.928900 3.608549 -0.016173 -3.736561 -0.000000 23.879119 Mg S O H 4 4 40 48 Direct configuration= 31 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06196808 0.87606383 0.25000000 0.93803192 0.12393617 0.75000000 0.42395306 0.89294236 0.12313347 0.68310458 0.89294236 0.37686653 0.57604694 0.10705764 0.87686653 0.31689542 0.10705764 0.62313347 0.17900303 0.18787250 0.13558662 0.63312447 0.18787250 0.36441338 0.82099697 0.81212750 0.86441338 0.36687553 0.81212750 0.63558662 0.55037274 0.88259121 0.16787100 0.56703605 0.88259121 0.33212900 0.44962726 0.11740879 0.83212900 0.43296395 0.11740879 0.66787100 0.42345050 0.98076222 0.06776495 0.59578728 0.98076222 0.43223505 0.57654950 0.01923778 0.93223505 0.40421272 0.01923778 0.56776495 0.53644262 0.52607549 0.11825385 0.93748188 0.52607549 0.38174615 0.46355738 0.47392451 0.88174615 0.06251812 0.47392451 0.61825385 0.86934198 0.44129163 0.04548537 0.68936640 0.44129163 0.45451463 0.13065802 0.55870837 0.95451463 0.31063360 0.55870837 0.54548537 0.20151197 0.66093555 0.06997655 0.13755249 0.66093555 0.43002345 0.79848803 0.33906445 0.93002345 0.86244751 0.33906445 0.56997655 0.75188759 0.11281723 0.02061312 0.13529519 0.11281723 0.47938688 0.24811241 0.88718277 0.97938688 0.86470481 0.88718277 0.52061312 0.73450599 0.29254866 0.28104271 0.97294536 0.29254866 0.21895729 0.26549401 0.70745134 0.71895729 0.02705464 0.70745134 0.78104271 0.13118570 0.49248743 0.28124263 0.37632687 0.49248743 0.21875737 0.86881430 0.50751257 0.71875737 0.62367313 0.50751257 0.78124263 0.91425554 0.88260075 0.17848484 0.20314371 0.88260075 0.32151516 0.08574446 0.11739925 0.82151516 0.79685629 0.11739925 0.67848484 0.96679813 0.37815129 0.07925031 0.65505059 0.37815129 0.42074969 0.03320187 0.62184871 0.92074969 0.34494941 0.62184871 0.57925031 0.70733562 0.64879693 0.05462654 0.64386744 0.64879693 0.44537346 0.29266438 0.35120307 0.94537346 0.35613256 0.35120307 0.55462654 0.27057773 0.42240445 0.06603193 0.30701782 0.42240445 0.43396807 0.72942227 0.57759555 0.93396807 0.69298218 0.57759555 0.56603193 0.32005913 0.60656779 0.09139971 0.07337308 0.60656779 0.40860029 0.67994087 0.39343221 0.90860029 0.92662692 0.39343221 0.59139971 0.65618388 0.27519740 0.05174982 0.06861872 0.27519740 0.44825018 0.34381612 0.72480260 0.94825018 0.93138128 0.72480260 0.55174982 0.68309964 0.07609582 0.99523486 0.24080455 0.07609582 0.50476514 0.31690036 0.92390418 0.00476514 0.75919545 0.92390418 0.49523486 0.73357999 0.19503016 0.31063040 0.07138985 0.19503016 0.18936960 0.26642001 0.80496984 0.68936960 0.92861015 0.80496984 0.81063040 0.67232106 0.51556235 0.29835872 0.81211658 0.51556235 0.20164128 0.32767894 0.48443765 0.70164128 0.18788342 0.48443765 0.79835872 0.28312828 0.27061405 0.30121121 0.44625767 0.27061405 0.19878879 0.71687172 0.72938595 0.69878879 0.55374233 0.72938595 0.80121121 0.07086029 0.42641499 0.26268287 0.50272471 0.42641499 0.23731713 0.92913971 0.57358501 0.73731713 0.49727529 0.57358501 0.76268287 0.00590517 0.65752204 0.15576305 0.33657279 0.65752204 0.34423695 0.99409483 0.34247796 0.84423695 0.66342721 0.34247796 0.65576305 0.78876443 0.10281651 0.15411226 0.10841906 0.10281651 0.34588774 0.21123557 0.89718349 0.84588774 0.89158094 0.89718349 0.65411226 M6_341_700_D2_0.02_e5_accurate 1 9.852331 0.000000 -0.033685 4.926166 3.607363 -0.016843 -3.737734 -0.000000 23.878082 Mg S O H 4 4 40 48 Direct configuration= 32 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06178042 0.87643915 0.25000000 0.93821958 0.12356085 0.75000000 0.42404835 0.89305340 0.12312073 0.68289826 0.89305340 0.37687927 0.57595165 0.10694660 0.87687927 0.31710174 0.10694660 0.62312073 0.17894432 0.18816233 0.13553476 0.63289335 0.18816233 0.36446524 0.82105568 0.81183767 0.86446524 0.36710665 0.81183767 0.63553476 0.55063530 0.88230805 0.16782695 0.56705665 0.88230805 0.33217305 0.44936470 0.11769195 0.83217305 0.43294335 0.11769195 0.66782695 0.42370250 0.98070957 0.06780275 0.59558793 0.98070957 0.43219725 0.57629750 0.01929043 0.93219725 0.40441207 0.01929043 0.56780275 0.53639622 0.52618458 0.11821687 0.93741919 0.52618458 0.38178313 0.46360378 0.47381542 0.88178313 0.06258081 0.47381542 0.61821687 0.86948690 0.44130605 0.04548232 0.68920705 0.44130605 0.45451768 0.13051310 0.55869395 0.95451768 0.31079295 0.55869395 0.54548232 0.20128116 0.66138724 0.07001795 0.13733160 0.66138724 0.42998205 0.79871884 0.33861276 0.92998205 0.86266840 0.33861276 0.57001795 0.75122812 0.11395091 0.02052208 0.13482097 0.11395091 0.47947792 0.24877188 0.88604909 0.97947792 0.86517903 0.88604909 0.52052208 0.73444714 0.29273435 0.28112849 0.97281852 0.29273435 0.21887151 0.26555286 0.70726565 0.71887151 0.02718148 0.70726565 0.78112849 0.13123636 0.49214340 0.28118663 0.37662024 0.49214340 0.21881337 0.86876364 0.50785660 0.71881337 0.62337976 0.50785660 0.78118663 0.91407315 0.88285715 0.17843181 0.20306970 0.88285715 0.32156819 0.08592685 0.11714285 0.82156819 0.79693030 0.11714285 0.67843181 0.96706112 0.37801772 0.07921692 0.65492117 0.37801772 0.42078308 0.03293888 0.62198228 0.92078308 0.34507883 0.62198228 0.57921692 0.70738334 0.64884614 0.05461965 0.64377051 0.64884614 0.44538035 0.29261666 0.35115386 0.94538035 0.35622949 0.35115386 0.55461965 0.27024158 0.42282324 0.06607842 0.30693519 0.42282324 0.43392158 0.72975842 0.57717676 0.93392158 0.69306481 0.57717676 0.56607842 0.31970911 0.60699191 0.09152679 0.07329898 0.60699191 0.40847321 0.68029089 0.39300809 0.90847321 0.92670102 0.39300809 0.59152679 0.65570816 0.27562923 0.05170307 0.06866262 0.27562923 0.44829693 0.34429184 0.72437077 0.94829693 0.93133738 0.72437077 0.55170307 0.68264119 0.07668873 0.99519354 0.24067009 0.07668873 0.50480646 0.31735881 0.92331127 0.00480646 0.75932991 0.92331127 0.49519354 0.73359119 0.19506706 0.31068239 0.07134175 0.19506706 0.18931761 0.26640881 0.80493294 0.68931761 0.92865825 0.80493294 0.81068239 0.67258931 0.51538893 0.29847244 0.81202175 0.51538893 0.20152756 0.32741069 0.48461107 0.70152756 0.18797825 0.48461107 0.79847244 0.28304009 0.27025201 0.30117563 0.44670790 0.27025201 0.19882437 0.71695991 0.72974799 0.69882437 0.55329210 0.72974799 0.80117563 0.07067602 0.42633693 0.26260654 0.50298704 0.42633693 0.23739346 0.92932398 0.57366307 0.73739346 0.49701296 0.57366307 0.76260654 0.00612662 0.65746586 0.15567640 0.33640754 0.65746586 0.34432360 0.99387338 0.34253414 0.84432360 0.66359246 0.34253414 0.65567640 0.78889586 0.10277920 0.15402671 0.10832495 0.10277920 0.34597329 0.21110414 0.89722080 0.84597329 0.89167505 0.89722080 0.65402671 M6_341_700_D2_0.02_e5_accurate 1 9.855234 0.000000 -0.032975 4.927617 3.607992 -0.016488 -3.737111 -0.000000 23.878633 Mg S O H 4 4 40 48 Direct configuration= 33 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06188005 0.87623990 0.25000000 0.93811995 0.12376010 0.75000000 0.42399774 0.89299445 0.12312748 0.68300781 0.89299445 0.37687252 0.57600226 0.10700555 0.87687252 0.31699219 0.10700555 0.62312748 0.17897548 0.18800846 0.13556228 0.63301606 0.18800846 0.36443772 0.82102452 0.81199154 0.86443772 0.36698394 0.81199154 0.63556228 0.55049590 0.88245838 0.16785033 0.56704573 0.88245838 0.33214967 0.44950410 0.11754162 0.83214967 0.43295427 0.11754162 0.66785033 0.42356868 0.98073752 0.06778268 0.59569380 0.98073752 0.43221732 0.57643132 0.01926248 0.93221732 0.40430620 0.01926248 0.56778268 0.53642086 0.52612666 0.11823650 0.93745247 0.52612666 0.38176350 0.46357914 0.47387334 0.88176350 0.06254753 0.47387334 0.61823650 0.86940995 0.44129839 0.04548394 0.68929166 0.44129839 0.45451606 0.13059005 0.55870161 0.95451606 0.31070834 0.55870161 0.54548394 0.20140369 0.66114744 0.06999598 0.13744887 0.66114744 0.43000402 0.79859631 0.33885256 0.93000402 0.86255113 0.33885256 0.56999598 0.75157824 0.11334905 0.02057040 0.13507271 0.11334905 0.47942960 0.24842176 0.88665095 0.97942960 0.86492729 0.88665095 0.52057040 0.73447837 0.29263577 0.28108296 0.97288587 0.29263577 0.21891704 0.26552163 0.70736423 0.71891704 0.02711413 0.70736423 0.78108296 0.13120948 0.49232604 0.28121635 0.37646448 0.49232604 0.21878365 0.86879052 0.50767396 0.71878365 0.62353552 0.50767396 0.78121635 0.91416999 0.88272103 0.17845995 0.20310898 0.88272103 0.32154005 0.08583001 0.11727897 0.82154005 0.79689102 0.11727897 0.67845995 0.96692148 0.37808863 0.07923463 0.65498990 0.37808863 0.42076537 0.03307852 0.62191137 0.92076537 0.34501010 0.62191137 0.57923463 0.70735800 0.64882002 0.05462330 0.64382198 0.64882002 0.44537670 0.29264200 0.35117998 0.94537670 0.35617802 0.35117998 0.55462330 0.27042005 0.42260091 0.06605375 0.30697904 0.42260091 0.43394625 0.72957995 0.57739909 0.93394625 0.69302096 0.57739909 0.56605375 0.31989494 0.60676675 0.09145935 0.07333831 0.60676675 0.40854065 0.68010506 0.39323325 0.90854065 0.92666169 0.39323325 0.59145935 0.65596075 0.27539997 0.05172789 0.06863927 0.27539997 0.44827211 0.34403925 0.72460003 0.94827211 0.93136073 0.72460003 0.55172789 0.68288460 0.07637396 0.99521547 0.24074145 0.07637396 0.50478453 0.31711540 0.92362604 0.00478453 0.75925855 0.92362604 0.49521547 0.73358524 0.19504747 0.31065480 0.07136729 0.19504747 0.18934520 0.26641476 0.80495253 0.68934520 0.92863271 0.80495253 0.81065480 0.67244687 0.51548100 0.29841208 0.81207213 0.51548100 0.20158792 0.32755313 0.48451900 0.70158792 0.18792787 0.48451900 0.79841208 0.28308695 0.27044421 0.30119452 0.44646884 0.27044421 0.19880548 0.71691305 0.72955579 0.69880548 0.55353116 0.72955579 0.80119452 0.07077388 0.42637837 0.26264706 0.50284774 0.42637837 0.23735294 0.92922612 0.57362163 0.73735294 0.49715226 0.57362163 0.76264706 0.00600904 0.65749569 0.15572238 0.33649529 0.65749569 0.34427762 0.99399096 0.34250431 0.84427762 0.66350471 0.34250431 0.65572238 0.78882607 0.10279901 0.15407211 0.10837492 0.10279901 0.34592789 0.21117393 0.89720099 0.84592789 0.89162508 0.89720099 0.65407211 M6_341_700_D2_0.02_e5_accurate 1 9.854493 0.000000 -0.033176 4.927246 3.607832 -0.016588 -3.737315 -0.000000 23.879139 Mg S O H 4 4 40 48 Direct configuration= 34 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06184896 0.87630208 0.25000000 0.93815104 0.12369792 0.75000000 0.42400998 0.89299730 0.12312253 0.68299271 0.89299730 0.37687747 0.57599002 0.10700270 0.87687747 0.31700729 0.10700270 0.62312253 0.17894834 0.18808969 0.13555537 0.63296197 0.18808969 0.36444463 0.82105166 0.81191031 0.86444463 0.36703803 0.81191031 0.63555537 0.55055854 0.88241426 0.16785201 0.56702720 0.88241426 0.33214799 0.44944146 0.11758574 0.83214799 0.43297280 0.11758574 0.66785201 0.42360636 0.98075090 0.06778035 0.59564274 0.98075090 0.43221965 0.57639364 0.01924910 0.93221965 0.40435726 0.01924910 0.56778035 0.53642388 0.52611076 0.11822993 0.93746535 0.52611076 0.38177007 0.46357612 0.47388924 0.88177007 0.06253465 0.47388924 0.61822993 0.86942762 0.44130596 0.04547975 0.68926642 0.44130596 0.45452025 0.13057238 0.55869404 0.95452025 0.31073358 0.55869404 0.54547975 0.20135159 0.66122450 0.07000151 0.13742391 0.66122450 0.42999849 0.79864841 0.33877550 0.92999849 0.86257609 0.33877550 0.57000151 0.75145553 0.11355370 0.02055368 0.13499077 0.11355370 0.47944632 0.24854447 0.88644630 0.97944632 0.86500923 0.88644630 0.52055368 0.73447751 0.29264481 0.28109109 0.97287769 0.29264481 0.21890891 0.26552249 0.70735519 0.71890891 0.02712231 0.70735519 0.78109109 0.13121224 0.49226839 0.28120432 0.37651937 0.49226839 0.21879568 0.86878776 0.50773161 0.71879568 0.62348063 0.50773161 0.78120432 0.91415381 0.88272892 0.17844838 0.20311727 0.88272892 0.32155162 0.08584619 0.11727108 0.82155162 0.79688273 0.11727108 0.67844838 0.96696785 0.37806853 0.07923037 0.65496363 0.37806853 0.42076963 0.03303215 0.62193147 0.92076963 0.34503637 0.62193147 0.57923037 0.70738230 0.64881477 0.05462413 0.64380292 0.64881477 0.44537587 0.29261770 0.35118523 0.94537587 0.35619708 0.35118523 0.55462413 0.27036476 0.42268360 0.06606351 0.30695164 0.42268360 0.43393649 0.72963524 0.57731640 0.93393649 0.69304836 0.57731640 0.56606351 0.31984074 0.60684014 0.09148245 0.07331913 0.60684014 0.40851755 0.68015926 0.39315986 0.90851755 0.92668087 0.39315986 0.59148245 0.65587601 0.27548688 0.05172111 0.06863711 0.27548688 0.44827889 0.34412399 0.72451312 0.94827889 0.93136289 0.72451312 0.55172111 0.68281207 0.07646764 0.99520713 0.24072029 0.07646764 0.50479287 0.31718793 0.92353236 0.00479287 0.75927971 0.92353236 0.49520713 0.73358262 0.19505717 0.31066703 0.07136021 0.19505717 0.18933297 0.26641738 0.80494283 0.68933297 0.92863979 0.80494283 0.81066703 0.67248814 0.51547207 0.29843595 0.81203978 0.51547207 0.20156405 0.32751186 0.48452793 0.70156405 0.18796022 0.48452793 0.79843595 0.28308817 0.27036424 0.30119001 0.44654759 0.27036424 0.19880999 0.71691183 0.72963576 0.69880999 0.55345241 0.72963576 0.80119001 0.07073780 0.42637719 0.26263530 0.50288500 0.42637719 0.23736470 0.92926220 0.57362281 0.73736470 0.49711500 0.57362281 0.76263530 0.00604335 0.65750080 0.15571196 0.33645585 0.65750080 0.34428804 0.99395665 0.34249920 0.84428804 0.66354415 0.34249920 0.65571196 0.78883926 0.10281335 0.15405702 0.10834739 0.10281335 0.34594298 0.21116074 0.89718665 0.84594298 0.89165261 0.89718665 0.65405702 M6_341_700_D2_0.02_e5_accurate 1 9.852268 0.000000 -0.033778 4.926134 3.607351 -0.016889 -3.737925 -0.000000 23.880658 Mg S O H 4 4 40 48 Direct configuration= 35 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06175569 0.87648861 0.25000000 0.93824431 0.12351139 0.75000000 0.42404672 0.89300586 0.12310769 0.68294743 0.89300586 0.37689231 0.57595328 0.10699414 0.87689231 0.31705257 0.10699414 0.62310769 0.17886693 0.18833340 0.13553464 0.63279967 0.18833340 0.36446536 0.82113307 0.81166660 0.86446536 0.36720033 0.81166660 0.63553464 0.55074650 0.88228189 0.16785707 0.56697161 0.88228189 0.33214293 0.44925350 0.11771811 0.83214293 0.43302839 0.11771811 0.66785707 0.42371941 0.98079104 0.06777334 0.59548954 0.98079104 0.43222666 0.57628059 0.01920896 0.93222666 0.40451046 0.01920896 0.56777334 0.53643293 0.52606306 0.11821024 0.93750400 0.52606306 0.38178976 0.46356707 0.47393694 0.88178976 0.06249600 0.47393694 0.61821024 0.86948063 0.44132867 0.04546720 0.68919069 0.44132867 0.45453280 0.13051937 0.55867133 0.95453280 0.31080931 0.55867133 0.54546720 0.20119528 0.66145568 0.07001810 0.13734904 0.66145568 0.42998190 0.79880472 0.33854432 0.92998190 0.86265096 0.33854432 0.57001810 0.75108738 0.11416768 0.02050351 0.13474494 0.11416768 0.47949649 0.24891262 0.88583232 0.97949649 0.86525506 0.88583232 0.52050351 0.73447494 0.29267194 0.28111548 0.97285313 0.29267194 0.21888452 0.26552506 0.70732806 0.71888452 0.02714687 0.70732806 0.78111548 0.13122052 0.49209543 0.28116823 0.37668405 0.49209543 0.21883177 0.86877948 0.50790457 0.71883177 0.62331595 0.50790457 0.78116823 0.91410527 0.88275260 0.17841367 0.20314213 0.88275260 0.32158633 0.08589473 0.11724740 0.82158633 0.79685787 0.11724740 0.67841367 0.96710698 0.37800823 0.07921756 0.65488480 0.37800823 0.42078244 0.03289302 0.62199177 0.92078244 0.34511520 0.62199177 0.57921756 0.70745520 0.64879904 0.05462661 0.64374576 0.64879904 0.44537339 0.29254480 0.35120096 0.94537339 0.35625424 0.35120096 0.55462661 0.27019888 0.42293170 0.06609279 0.30686941 0.42293170 0.43390721 0.72980112 0.57706830 0.93390721 0.69313059 0.57706830 0.56609279 0.31967812 0.60706030 0.09155174 0.07326157 0.60706030 0.40844826 0.68032188 0.39293970 0.90844826 0.92673843 0.39293970 0.59155174 0.65562175 0.27574763 0.05170078 0.06863062 0.27574763 0.44829922 0.34437825 0.72425237 0.94829922 0.93136938 0.72425237 0.55170078 0.68259446 0.07674871 0.99518210 0.24065684 0.07674871 0.50481790 0.31740554 0.92325129 0.00481790 0.75934316 0.92325129 0.49518210 0.73357476 0.19508628 0.31070373 0.07133896 0.19508628 0.18929627 0.26642524 0.80491372 0.68929627 0.92866104 0.80491372 0.81070373 0.67261198 0.51544530 0.29850757 0.81194271 0.51544530 0.20149243 0.32738802 0.48455470 0.70149243 0.18805729 0.48455470 0.79850757 0.28309184 0.27012429 0.30117647 0.44678386 0.27012429 0.19882353 0.71690816 0.72987571 0.69882353 0.55321614 0.72987571 0.80117647 0.07062953 0.42637364 0.26260002 0.50299682 0.42637364 0.23739998 0.92937047 0.57362636 0.73739998 0.49700318 0.57362636 0.76260002 0.00614632 0.65751615 0.15568072 0.33633754 0.65751615 0.34431928 0.99385368 0.34248385 0.84431928 0.66366246 0.34248385 0.65568072 0.78887882 0.10285638 0.15401174 0.10826480 0.10285638 0.34598826 0.21112118 0.89714362 0.84598826 0.89173520 0.89714362 0.65401174 M6_341_700_D2_0.02_e5_accurate 1 9.847818 0.000000 -0.034982 4.923909 3.606390 -0.017491 -3.739144 -0.000000 23.883695 Mg S O H 4 4 40 48 Direct configuration= 36 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06156913 0.87686174 0.25000000 0.93843087 0.12313826 0.75000000 0.42412020 0.89302296 0.12307800 0.68285684 0.89302296 0.37692200 0.57587980 0.10697704 0.87692200 0.31714316 0.10697704 0.62307800 0.17870408 0.18882088 0.13549318 0.63247504 0.18882088 0.36450682 0.82129592 0.81117912 0.86450682 0.36752496 0.81117912 0.63549318 0.55112248 0.88201713 0.16786720 0.56686039 0.88201713 0.33213280 0.44887752 0.11798287 0.83213280 0.43313961 0.11798287 0.66786720 0.42394557 0.98087134 0.06775933 0.59518309 0.98087134 0.43224067 0.57605443 0.01912866 0.93224067 0.40481691 0.01912866 0.56775933 0.53645104 0.52596765 0.11817086 0.93758130 0.52596765 0.38182914 0.46354896 0.47403235 0.88182914 0.06241870 0.47403235 0.61817086 0.86958669 0.44137410 0.04544211 0.68903920 0.44137410 0.45455789 0.13041331 0.55862590 0.95455789 0.31096080 0.55862590 0.54544211 0.20088261 0.66191809 0.07005129 0.13719929 0.66191809 0.42994871 0.79911739 0.33808191 0.92994871 0.86280071 0.33808191 0.57005129 0.75035097 0.11539580 0.02040319 0.13425323 0.11539580 0.47959681 0.24964903 0.88460420 0.97959681 0.86574677 0.88460420 0.52040319 0.73446979 0.29272622 0.28116427 0.97280400 0.29272622 0.21883573 0.26553021 0.70727378 0.71883573 0.02719600 0.70727378 0.78116427 0.13123706 0.49174945 0.28109603 0.37701348 0.49174945 0.21890397 0.86876294 0.50825055 0.71890397 0.62298652 0.50825055 0.78109603 0.91400815 0.88279997 0.17834424 0.20319187 0.88279997 0.32165576 0.08599185 0.11720003 0.82165576 0.79680813 0.11720003 0.67834424 0.96738530 0.37788760 0.07919195 0.65472711 0.37788760 0.42080805 0.03261470 0.62211240 0.92080805 0.34527289 0.62211240 0.57919195 0.70760104 0.64876757 0.05463158 0.64363139 0.64876757 0.44536842 0.29239896 0.35123243 0.94536842 0.35636861 0.35123243 0.55463158 0.26986708 0.42342797 0.06615134 0.30670495 0.42342797 0.43384866 0.73013292 0.57657203 0.93384866 0.69329505 0.57657203 0.56615134 0.31935284 0.60750070 0.09169032 0.07314646 0.60750070 0.40830968 0.68064716 0.39249930 0.90830968 0.92685354 0.39249930 0.59169032 0.65511315 0.27626918 0.05166012 0.06861767 0.27626918 0.44833988 0.34488685 0.72373082 0.94833988 0.93138233 0.72373082 0.55166012 0.68215918 0.07731092 0.99513204 0.24052992 0.07731092 0.50486796 0.31784082 0.92268908 0.00486796 0.75947008 0.92268908 0.49513204 0.73355905 0.19514449 0.31077712 0.07129645 0.19514449 0.18922288 0.26644095 0.80485551 0.68922288 0.92870355 0.80485551 0.81077712 0.67285970 0.51539175 0.29865081 0.81174854 0.51539175 0.20134919 0.32714030 0.48460825 0.70134919 0.18825146 0.48460825 0.79865081 0.28309916 0.26964434 0.30114940 0.44725649 0.26964434 0.19885060 0.71690084 0.73035566 0.69885060 0.55274351 0.73035566 0.80114940 0.07041293 0.42636655 0.26252945 0.50322051 0.42636655 0.23747055 0.92958707 0.57363345 0.73747055 0.49677949 0.57363345 0.76252945 0.00635230 0.65754685 0.15561824 0.33610086 0.65754685 0.34438176 0.99364770 0.34245315 0.84438176 0.66389914 0.34245315 0.65561824 0.78895797 0.10294244 0.15392120 0.10809959 0.10294244 0.34607880 0.21104203 0.89705756 0.84607880 0.89190041 0.89705756 0.65392120 M6_341_700_D2_0.02_e5_accurate 1 9.849032 0.000000 -0.034653 4.924516 3.606652 -0.017327 -3.738812 -0.000000 23.882866 Mg S O H 4 4 40 48 Direct configuration= 37 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06162004 0.87675993 0.25000000 0.93837996 0.12324007 0.75000000 0.42410014 0.89301830 0.12308609 0.68288156 0.89301830 0.37691391 0.57589986 0.10698170 0.87691391 0.31711844 0.10698170 0.62308609 0.17874851 0.18868786 0.13550448 0.63256362 0.18868786 0.36449552 0.82125149 0.81131214 0.86449552 0.36743638 0.81131214 0.63550448 0.55101988 0.88208937 0.16786444 0.56689075 0.88208937 0.33213556 0.44898012 0.11791063 0.83213556 0.43310925 0.11791063 0.66786444 0.42388384 0.98084943 0.06776315 0.59526672 0.98084943 0.43223685 0.57611616 0.01915057 0.93223685 0.40473328 0.01915057 0.56776315 0.53644610 0.52599368 0.11818160 0.93756021 0.52599368 0.38181840 0.46355390 0.47400632 0.88181840 0.06243979 0.47400632 0.61818160 0.86955775 0.44136171 0.04544895 0.68908054 0.44136171 0.45455105 0.13044225 0.55863829 0.95455105 0.31091946 0.55863829 0.54544895 0.20096793 0.66179192 0.07004224 0.13724015 0.66179192 0.42995776 0.79903207 0.33820808 0.92995776 0.86275985 0.33820808 0.57004224 0.75055192 0.11506070 0.02043055 0.13438739 0.11506070 0.47956945 0.24944808 0.88493930 0.97956945 0.86561261 0.88493930 0.52043055 0.73447119 0.29271141 0.28115096 0.97281741 0.29271141 0.21884904 0.26552881 0.70728859 0.71884904 0.02718259 0.70728859 0.78115096 0.13123256 0.49184386 0.28111573 0.37692358 0.49184386 0.21888427 0.86876744 0.50815614 0.71888427 0.62307642 0.50815614 0.78111573 0.91403466 0.88278705 0.17836318 0.20317829 0.88278705 0.32163682 0.08596534 0.11721295 0.82163682 0.79682171 0.11721295 0.67836318 0.96730934 0.37792052 0.07919893 0.65477015 0.37792052 0.42080107 0.03269066 0.62207948 0.92080107 0.34522985 0.62207948 0.57919893 0.70756124 0.64877615 0.05463023 0.64366261 0.64877615 0.44536977 0.29243876 0.35122385 0.94536977 0.35633739 0.35122385 0.55463023 0.26995762 0.42329256 0.06613537 0.30674982 0.42329256 0.43386463 0.73004238 0.57670744 0.93386463 0.69325018 0.57670744 0.56613537 0.31944160 0.60738053 0.09165252 0.07317787 0.60738053 0.40834748 0.68055840 0.39261947 0.90834748 0.92682213 0.39261947 0.59165252 0.65525194 0.27612687 0.05167121 0.06862119 0.27612687 0.44832879 0.34474806 0.72387313 0.94832879 0.93137881 0.72387313 0.55167121 0.68227796 0.07715751 0.99514570 0.24056454 0.07715751 0.50485430 0.31772204 0.92284249 0.00485430 0.75943546 0.92284249 0.49514570 0.73356334 0.19512861 0.31075710 0.07130806 0.19512861 0.18924290 0.26643666 0.80487139 0.68924290 0.92869194 0.80487139 0.81075710 0.67279209 0.51540636 0.29861173 0.81180154 0.51540636 0.20138827 0.32720791 0.48459364 0.70138827 0.18819846 0.48459364 0.79861173 0.28309718 0.26977530 0.30115678 0.44712752 0.26977530 0.19884322 0.71690282 0.73022470 0.69884322 0.55287248 0.73022470 0.80115678 0.07047204 0.42636849 0.26254870 0.50315946 0.42636849 0.23745130 0.92952796 0.57363151 0.73745130 0.49684054 0.57363151 0.76254870 0.00629609 0.65753847 0.15563528 0.33616546 0.65753847 0.34436472 0.99370391 0.34246153 0.84436472 0.66383454 0.34246153 0.65563528 0.78893637 0.10291896 0.15394589 0.10814467 0.10291896 0.34605411 0.21106363 0.89708104 0.84605411 0.89185533 0.89708104 0.65394589 M6_341_700_D2_0.02_e5_accurate 1 9.848661 0.000000 -0.034754 4.924330 3.606572 -0.017377 -3.738913 -0.000000 23.883120 Mg S O H 4 4 40 48 Direct configuration= 38 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06160446 0.87679107 0.25000000 0.93839554 0.12320893 0.75000000 0.42410628 0.89301972 0.12308362 0.68287400 0.89301972 0.37691638 0.57589372 0.10698028 0.87691638 0.31712600 0.10698028 0.62308362 0.17873492 0.18872855 0.13550103 0.63253653 0.18872855 0.36449897 0.82126508 0.81127145 0.86449897 0.36746347 0.81127145 0.63550103 0.55105126 0.88206728 0.16786528 0.56688146 0.88206728 0.33213472 0.44894874 0.11793272 0.83213472 0.43311854 0.11793272 0.66786528 0.42390272 0.98085613 0.06776198 0.59524114 0.98085613 0.43223802 0.57609728 0.01914387 0.93223802 0.40475886 0.01914387 0.56776198 0.53644761 0.52598572 0.11817832 0.93756666 0.52598572 0.38182168 0.46355239 0.47401428 0.88182168 0.06243334 0.47401428 0.61817832 0.86956660 0.44136550 0.04544686 0.68906790 0.44136550 0.45455314 0.13043340 0.55863450 0.95455314 0.31093210 0.55863450 0.54544686 0.20094183 0.66183052 0.07004501 0.13722765 0.66183052 0.42995499 0.79905817 0.33816948 0.92995499 0.86277235 0.33816948 0.57004501 0.75049045 0.11516320 0.02042218 0.13434635 0.11516320 0.47957782 0.24950955 0.88483680 0.97957782 0.86565365 0.88483680 0.52042218 0.73447077 0.29271594 0.28115503 0.97281331 0.29271594 0.21884497 0.26552923 0.70728406 0.71884497 0.02718669 0.70728406 0.78115503 0.13123394 0.49181498 0.28110970 0.37695108 0.49181498 0.21889030 0.86876606 0.50818502 0.71889030 0.62304892 0.50818502 0.78110970 0.91402655 0.88279100 0.17835738 0.20318245 0.88279100 0.32164262 0.08597345 0.11720900 0.82164262 0.79681755 0.11720900 0.67835738 0.96733258 0.37791045 0.07919680 0.65475698 0.37791045 0.42080320 0.03266742 0.62208955 0.92080320 0.34524302 0.62208955 0.57919680 0.70757341 0.64877353 0.05463064 0.64365306 0.64877353 0.44536936 0.29242659 0.35122647 0.94536936 0.35634694 0.35122647 0.55463064 0.26992992 0.42333398 0.06614025 0.30673610 0.42333398 0.43385975 0.73007008 0.57666602 0.93385975 0.69326390 0.57666602 0.56614025 0.31941445 0.60741729 0.09166408 0.07316826 0.60741729 0.40833592 0.68058555 0.39258271 0.90833592 0.92683174 0.39258271 0.59166408 0.65520949 0.27617040 0.05166782 0.06862011 0.27617040 0.44833218 0.34479051 0.72382960 0.94833218 0.93137989 0.72382960 0.55166782 0.68224162 0.07720444 0.99514152 0.24055395 0.07720444 0.50485848 0.31775838 0.92279556 0.00485848 0.75944605 0.92279556 0.49514152 0.73356203 0.19513347 0.31076322 0.07130451 0.19513347 0.18923678 0.26643797 0.80486653 0.68923678 0.92869549 0.80486653 0.81076322 0.67281277 0.51540189 0.29862369 0.81178533 0.51540189 0.20137631 0.32718723 0.48459811 0.70137631 0.18821467 0.48459811 0.79862369 0.28309779 0.26973524 0.30115452 0.44716697 0.26973524 0.19884548 0.71690221 0.73026476 0.69884548 0.55283303 0.73026476 0.80115452 0.07045396 0.42636789 0.26254281 0.50317813 0.42636789 0.23745719 0.92954604 0.57363211 0.73745719 0.49682187 0.57363211 0.76254281 0.00631328 0.65754103 0.15563007 0.33614570 0.65754103 0.34436993 0.99368672 0.34245897 0.84436993 0.66385430 0.34245897 0.65563007 0.78894297 0.10292614 0.15393834 0.10813088 0.10292614 0.34606166 0.21105703 0.89707386 0.84606166 0.89186912 0.89707386 0.65393834 M6_341_700_D2_0.02_e5_accurate 1 9.847736 0.000000 -0.034984 4.923868 3.606441 -0.017492 -3.739118 -0.000000 23.884124 Mg S O H 4 4 40 48 Direct configuration= 39 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06160721 0.87678558 0.25000000 0.93839279 0.12321442 0.75000000 0.42414704 0.89301174 0.12308209 0.68284122 0.89301174 0.37691791 0.57585296 0.10698826 0.87691791 0.31715878 0.10698826 0.62308209 0.17876324 0.18876527 0.13549447 0.63247149 0.18876527 0.36450553 0.82123676 0.81123473 0.86450553 0.36752851 0.81123473 0.63549447 0.55107856 0.88204689 0.16786516 0.56687455 0.88204689 0.33213484 0.44892144 0.11795311 0.83213484 0.43312545 0.11795311 0.66786516 0.42392026 0.98089779 0.06775443 0.59518195 0.98089779 0.43224557 0.57607974 0.01910221 0.93224557 0.40481805 0.01910221 0.56775443 0.53643743 0.52599290 0.11817234 0.93756966 0.52599290 0.38182766 0.46356257 0.47400710 0.88182766 0.06243034 0.47400710 0.61817234 0.86962510 0.44133055 0.04543785 0.68904435 0.44133055 0.45456215 0.13037490 0.55866945 0.95456215 0.31095565 0.55866945 0.54543785 0.20086092 0.66195839 0.07005820 0.13718069 0.66195839 0.42994180 0.79913908 0.33804161 0.92994180 0.86281931 0.33804161 0.57005820 0.75036518 0.11539645 0.02040609 0.13423836 0.11539645 0.47959391 0.24963482 0.88460355 0.97959391 0.86576164 0.88460355 0.52040609 0.73447725 0.29272114 0.28116805 0.97280163 0.29272114 0.21883195 0.26552275 0.70727886 0.71883195 0.02719837 0.70727886 0.78116805 0.13125393 0.49175111 0.28109786 0.37699496 0.49175111 0.21890214 0.86874607 0.50824889 0.71890214 0.62300504 0.50824889 0.78109786 0.91400631 0.88282619 0.17834892 0.20316750 0.88282619 0.32165108 0.08599369 0.11717381 0.82165108 0.79683250 0.11717381 0.67834892 0.96736283 0.37791352 0.07918712 0.65472367 0.37791352 0.42081288 0.03263717 0.62208648 0.92081288 0.34527633 0.62208648 0.57918712 0.70761387 0.64877191 0.05463718 0.64361423 0.64877191 0.44536282 0.29238613 0.35122809 0.94536282 0.35638577 0.35122809 0.55463718 0.26988949 0.42339659 0.06615291 0.30671392 0.42339659 0.43384709 0.73011051 0.57660341 0.93384709 0.69328608 0.57660341 0.56615291 0.31933137 0.60752586 0.09168564 0.07314277 0.60752586 0.40831436 0.68066863 0.39247414 0.90831436 0.92685723 0.39247414 0.59168564 0.65510350 0.27630563 0.05166242 0.06859087 0.27630563 0.44833758 0.34489650 0.72369437 0.94833758 0.93140913 0.72369437 0.55166242 0.68215609 0.07728631 0.99512388 0.24055760 0.07728631 0.50487612 0.31784391 0.92271369 0.00487612 0.75944240 0.92271369 0.49512388 0.73355182 0.19516584 0.31077388 0.07128235 0.19516584 0.18922612 0.26644818 0.80483416 0.68922612 0.92871765 0.80483416 0.81077388 0.67286390 0.51536737 0.29865069 0.81176872 0.51536737 0.20134931 0.32713610 0.48463263 0.70134931 0.18823128 0.48463263 0.79865069 0.28310188 0.26965279 0.30114650 0.44724533 0.26965279 0.19885350 0.71689812 0.73034721 0.69885350 0.55275467 0.73034721 0.80114650 0.07039545 0.42638079 0.26252929 0.50322375 0.42638079 0.23747071 0.92960455 0.57361921 0.73747071 0.49677625 0.57361921 0.76252929 0.00637064 0.65750971 0.15562121 0.33611966 0.65750971 0.34437879 0.99362936 0.34249029 0.84437879 0.66388034 0.34249029 0.65562121 0.78894956 0.10296352 0.15392261 0.10808692 0.10296352 0.34607739 0.21105044 0.89703648 0.84607739 0.89191308 0.89703648 0.65392261 M6_341_700_D2_0.02_e5_accurate 1 9.845686 0.000000 -0.035495 4.922843 3.606152 -0.017748 -3.739570 -0.000000 23.886350 Mg S O H 4 4 40 48 Direct configuration= 40 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06161329 0.87677341 0.25000000 0.93838671 0.12322659 0.75000000 0.42423741 0.89299403 0.12307871 0.68276857 0.89299403 0.37692129 0.57576259 0.10700597 0.87692129 0.31723143 0.10700597 0.62307871 0.17882602 0.18884667 0.13547995 0.63232731 0.18884667 0.36452005 0.82117398 0.81115333 0.86452005 0.36767269 0.81115333 0.63547995 0.55113908 0.88200169 0.16786490 0.56685924 0.88200169 0.33213510 0.44886092 0.11799831 0.83213510 0.43314076 0.11799831 0.66786490 0.42395913 0.98099013 0.06773769 0.59505074 0.98099013 0.43226231 0.57604087 0.01900987 0.93226231 0.40494926 0.01900987 0.56773769 0.53641485 0.52600883 0.11815910 0.93757631 0.52600883 0.38184090 0.46358515 0.47399117 0.88184090 0.06242369 0.47399117 0.61815910 0.86975477 0.44125307 0.04541788 0.68899216 0.44125307 0.45458212 0.13024523 0.55874693 0.95458212 0.31100784 0.55874693 0.54541788 0.20068154 0.66224186 0.07008745 0.13707659 0.66224186 0.42991255 0.79931846 0.33775814 0.92991255 0.86292341 0.33775814 0.57008745 0.75008749 0.11591352 0.02037041 0.13399899 0.11591352 0.47962959 0.24991251 0.88408648 0.97962959 0.86600101 0.88408648 0.52037041 0.73449161 0.29273267 0.28119691 0.97277573 0.29273267 0.21880309 0.26550839 0.70726733 0.71880309 0.02722427 0.70726733 0.78119691 0.13129825 0.49160952 0.28107161 0.37709223 0.49160952 0.21892839 0.86870175 0.50839048 0.71892839 0.62290777 0.50839048 0.78107161 0.91396145 0.88290418 0.17833017 0.20313437 0.88290418 0.32166983 0.08603855 0.11709582 0.82166983 0.79686563 0.11709582 0.67833017 0.96742989 0.37792032 0.07916566 0.65464980 0.37792032 0.42083434 0.03257011 0.62207968 0.92083434 0.34535020 0.62207968 0.57916566 0.70770355 0.64876831 0.05465167 0.64352814 0.64876831 0.44534833 0.29229645 0.35123169 0.94534833 0.35647186 0.35123169 0.55465167 0.26979985 0.42353537 0.06618096 0.30666477 0.42353537 0.43381904 0.73020015 0.57646463 0.93381904 0.69333523 0.57646463 0.56618096 0.31914722 0.60776653 0.09173341 0.07308626 0.60776653 0.40826659 0.68085278 0.39223347 0.90826659 0.92691374 0.39223347 0.59173341 0.65486855 0.27660540 0.05165046 0.06852604 0.27660540 0.44834954 0.34513145 0.72339460 0.94834954 0.93147396 0.72339460 0.55165046 0.68196648 0.07746782 0.99508477 0.24056572 0.07746782 0.50491523 0.31803352 0.92253218 0.00491523 0.75943428 0.92253218 0.49508477 0.73352919 0.19523759 0.31079750 0.07123322 0.19523759 0.18920250 0.26647081 0.80476241 0.68920250 0.92876678 0.80476241 0.81079750 0.67297725 0.51529084 0.29871055 0.81173189 0.51529084 0.20128945 0.32702275 0.48470916 0.70128945 0.18826811 0.48470916 0.79871055 0.28311096 0.26946999 0.30112872 0.44741904 0.26946999 0.19887128 0.71688904 0.73053001 0.69887128 0.55258096 0.73053001 0.80112872 0.07026574 0.42640939 0.26249931 0.50332487 0.42640939 0.23750069 0.92973426 0.57359061 0.73750069 0.49667513 0.57359061 0.76249931 0.00649781 0.65744028 0.15560157 0.33606192 0.65744028 0.34439843 0.99350219 0.34255972 0.84439843 0.66393808 0.34255972 0.65560157 0.78896416 0.10304639 0.15388775 0.10798946 0.10304639 0.34611225 0.21103584 0.89695361 0.84611225 0.89201054 0.89695361 0.65388775 M6_341_700_D2_0.02_e5_accurate 1 9.844551 0.000000 -0.035649 4.922275 3.606024 -0.017824 -3.739508 -0.000000 23.887472 Mg S O H 4 4 40 48 Direct configuration= 41 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06167264 0.87665472 0.25000000 0.93832736 0.12334528 0.75000000 0.42427321 0.89298321 0.12305986 0.68274358 0.89298321 0.37694014 0.57572679 0.10701679 0.87694014 0.31725642 0.10701679 0.62305986 0.17891752 0.18882737 0.13547681 0.63225511 0.18882737 0.36452319 0.82108248 0.81117263 0.86452319 0.36774489 0.81117263 0.63547681 0.55115088 0.88199712 0.16786783 0.56685200 0.88199712 0.33213217 0.44884912 0.11800288 0.83213217 0.43314800 0.11800288 0.66786783 0.42396895 0.98101650 0.06773934 0.59501456 0.98101650 0.43226066 0.57603105 0.01898350 0.93226066 0.40498544 0.01898350 0.56773934 0.53638504 0.52608955 0.11815558 0.93752541 0.52608955 0.38184442 0.46361496 0.47391045 0.88184442 0.06247459 0.47391045 0.61815558 0.86978073 0.44126770 0.04540276 0.68895158 0.44126770 0.45459724 0.13021927 0.55873230 0.95459724 0.31104842 0.55873230 0.54540276 0.20056941 0.66237035 0.07010848 0.13706024 0.66237035 0.42989152 0.79943059 0.33762965 0.92989152 0.86293976 0.33762965 0.57010848 0.74992557 0.11614752 0.02034802 0.13392690 0.11614752 0.47965198 0.25007443 0.88385248 0.97965198 0.86607310 0.88385248 0.52034802 0.73450477 0.29275318 0.28121617 0.97274206 0.29275318 0.21878383 0.26549523 0.70724682 0.71878383 0.02725794 0.70724682 0.78121617 0.13130753 0.49153763 0.28105432 0.37715484 0.49153763 0.21894568 0.86869247 0.50846237 0.71894568 0.62284516 0.50846237 0.78105432 0.91394686 0.88295008 0.17832077 0.20310306 0.88295008 0.32167923 0.08605314 0.11704992 0.82167923 0.79689694 0.11704992 0.67832077 0.96746826 0.37792577 0.07915439 0.65460598 0.37792577 0.42084561 0.03253174 0.62207423 0.92084561 0.34539402 0.62207423 0.57915439 0.70780630 0.64871395 0.05465894 0.64347975 0.64871395 0.44534106 0.29219370 0.35128605 0.94534106 0.35652025 0.35128605 0.55465894 0.26976823 0.42361110 0.06619597 0.30662067 0.42361110 0.43380403 0.73023177 0.57638890 0.93380403 0.69337933 0.57638890 0.56619597 0.31904082 0.60792430 0.09175234 0.07303489 0.60792430 0.40824766 0.68095918 0.39207570 0.90824766 0.92696511 0.39207570 0.59175234 0.65475783 0.27677136 0.05164082 0.06847082 0.27677136 0.44835918 0.34524217 0.72322864 0.94835918 0.93152918 0.72322864 0.55164082 0.68190874 0.07755251 0.99507044 0.24053876 0.07755251 0.50492956 0.31809126 0.92244749 0.00492956 0.75946124 0.92244749 0.49507044 0.73351288 0.19527634 0.31080628 0.07121078 0.19527634 0.18919372 0.26648712 0.80472366 0.68919372 0.92878922 0.80472366 0.81080628 0.67303721 0.51521427 0.29873540 0.81174850 0.51521427 0.20126460 0.32696279 0.48478573 0.70126460 0.18825150 0.48478573 0.79873540 0.28311680 0.26939415 0.30111523 0.44748905 0.26939415 0.19888477 0.71688320 0.73060585 0.69888477 0.55251095 0.73060585 0.80111523 0.07020530 0.42646124 0.26249133 0.50333345 0.42646124 0.23750867 0.92979470 0.57353876 0.73750867 0.49666655 0.57353876 0.76249133 0.00655768 0.65741849 0.15560155 0.33602384 0.65741849 0.34439845 0.99344232 0.34258151 0.84439845 0.66397616 0.34258151 0.65560155 0.78897965 0.10307860 0.15387602 0.10794175 0.10307860 0.34612398 0.21102035 0.89692140 0.84612398 0.89205825 0.89692140 0.65387602 M6_341_700_D2_0.02_e5_accurate 1 9.843141 0.000000 -0.035839 4.921570 3.605865 -0.017920 -3.739430 -0.000000 23.888865 Mg S O H 4 4 40 48 Direct configuration= 42 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06174636 0.87650729 0.25000000 0.93825364 0.12349271 0.75000000 0.42431768 0.89296977 0.12303645 0.68271255 0.89296977 0.37696355 0.57568232 0.10703023 0.87696355 0.31728745 0.10703023 0.62303645 0.17903117 0.18880341 0.13547291 0.63216542 0.18880341 0.36452709 0.82096883 0.81119659 0.86452709 0.36783458 0.81119659 0.63547291 0.55116555 0.88199145 0.16787146 0.56684300 0.88199145 0.33212854 0.44883445 0.11800855 0.83212854 0.43315700 0.11800855 0.66787146 0.42398114 0.98104925 0.06774138 0.59496961 0.98104925 0.43225862 0.57601886 0.01895075 0.93225862 0.40503039 0.01895075 0.56774138 0.53634801 0.52618981 0.11815121 0.93746217 0.52618981 0.38184879 0.46365199 0.47381019 0.88184879 0.06253783 0.47381019 0.61815121 0.86981297 0.44128587 0.04538399 0.68890117 0.44128587 0.45461601 0.13018703 0.55871413 0.95461601 0.31109883 0.55871413 0.54538399 0.20043012 0.66252995 0.07013459 0.13703993 0.66252995 0.42986541 0.79956988 0.33747005 0.92986541 0.86296007 0.33747005 0.57013459 0.74972444 0.11643820 0.02032021 0.13383736 0.11643820 0.47967979 0.25027556 0.88356180 0.97967979 0.86616264 0.88356180 0.52032021 0.73452112 0.29277865 0.28124010 0.97270024 0.29277865 0.21875990 0.26547888 0.70722135 0.71875990 0.02729976 0.70722135 0.78124010 0.13131905 0.49144834 0.28103283 0.37723262 0.49144834 0.21896717 0.86868095 0.50855166 0.71896717 0.62276738 0.50855166 0.78103283 0.91392875 0.88300709 0.17830909 0.20306417 0.88300709 0.32169091 0.08607125 0.11699291 0.82169091 0.79693583 0.11699291 0.67830909 0.96751592 0.37793254 0.07914039 0.65455155 0.37793254 0.42085961 0.03248408 0.62206746 0.92085961 0.34544845 0.62206746 0.57914039 0.70793394 0.64864642 0.05466798 0.64341964 0.64864642 0.44533202 0.29206606 0.35135358 0.94533202 0.35658036 0.35135358 0.55466798 0.26972894 0.42370517 0.06621462 0.30656589 0.42370517 0.43378538 0.73027106 0.57629483 0.93378538 0.69343411 0.57629483 0.56621462 0.31890864 0.60812028 0.09177585 0.07297108 0.60812028 0.40822415 0.68109136 0.39187972 0.90822415 0.92702892 0.39187972 0.59177585 0.65462028 0.27697750 0.05162886 0.06840222 0.27697750 0.44837114 0.34537972 0.72302250 0.94837114 0.93159778 0.72302250 0.55162886 0.68183702 0.07765772 0.99505265 0.24050527 0.07765772 0.50494735 0.31816298 0.92234228 0.00494735 0.75949473 0.92234228 0.49505265 0.73349263 0.19532447 0.31081719 0.07118290 0.19532447 0.18918281 0.26650737 0.80467553 0.68918281 0.92881710 0.80467553 0.81081719 0.67311170 0.51511916 0.29876626 0.81176913 0.51511916 0.20123374 0.32688830 0.48488084 0.70123374 0.18823087 0.48488084 0.79876626 0.28312406 0.26929993 0.30109849 0.44757601 0.26929993 0.19890151 0.71687594 0.73070007 0.69890151 0.55242399 0.73070007 0.80109849 0.07013022 0.42652566 0.26248143 0.50334411 0.42652566 0.23751857 0.92986978 0.57347434 0.73751857 0.49665589 0.57347434 0.76248143 0.00663205 0.65739143 0.15560153 0.33597653 0.65739143 0.34439847 0.99336795 0.34260857 0.84439847 0.66402347 0.34260857 0.65560153 0.78899890 0.10311861 0.15386145 0.10788249 0.10311861 0.34613855 0.21100110 0.89688139 0.84613855 0.89211751 0.89688139 0.65386145 M6_341_700_D2_0.02_e5_accurate 1 9.842455 0.000000 -0.035936 4.921227 3.606014 -0.017968 -3.739399 -0.000000 23.890579 Mg S O H 4 4 40 48 Direct configuration= 43 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06185455 0.87629091 0.25000000 0.93814545 0.12370909 0.75000000 0.42437097 0.89298608 0.12303234 0.68264295 0.89298608 0.37696766 0.57562903 0.10701392 0.87696766 0.31735705 0.10701392 0.62303234 0.17908245 0.18884761 0.13547185 0.63206994 0.18884761 0.36452815 0.82091755 0.81115239 0.86452815 0.36793006 0.81115239 0.63547185 0.55117700 0.88198469 0.16786885 0.56683831 0.88198469 0.33213115 0.44882300 0.11801531 0.83213115 0.43316169 0.11801531 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