M6_341_700_noD2_0.02_e5_accurate 1 10.112820 0.000000 -0.100567 5.056410 3.613058 -0.050283 -3.994471 0.000000 24.416838 Mg S O H 4 4 40 48 Direct configuration= 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05997434 0.88005133 0.25000000 0.94002566 0.11994867 0.75000000 0.42251104 0.89481588 0.12333476 0.68267308 0.89481588 0.37666524 0.57748896 0.10518411 0.87666524 0.31732692 0.10518411 0.62333476 0.18000414 0.19119569 0.13540737 0.62880016 0.19119569 0.36459263 0.81999586 0.80880431 0.86459263 0.37119984 0.80880431 0.63540737 0.54737228 0.88170126 0.16800924 0.57092646 0.88170126 0.33199076 0.45262772 0.11829874 0.83199076 0.42907354 0.11829874 0.66800924 0.42298866 0.98070653 0.06965231 0.59630480 0.98070653 0.43034769 0.57701134 0.01929347 0.93034769 0.40369520 0.01929347 0.56965231 0.53541915 0.52881698 0.11791964 0.93576387 0.52881698 0.38208036 0.46458085 0.47118302 0.88208036 0.06423613 0.47118302 0.61791964 0.86833510 0.43879564 0.04731758 0.69286927 0.43879564 0.45268242 0.13166490 0.56120436 0.95268242 0.30713073 0.56120436 0.54731758 0.21236224 0.64946785 0.06760430 0.13816991 0.64946785 0.43239570 0.78763776 0.35053215 0.93239570 0.86183009 0.35053215 0.56760430 0.75920649 0.10444245 0.02066935 0.13635105 0.10444245 0.47933065 0.24079351 0.89555755 0.97933065 0.86364895 0.89555755 0.52066935 0.73525415 0.29412643 0.28151222 0.97061942 0.29412643 0.21848778 0.26474585 0.70587357 0.71848778 0.02938058 0.70587357 0.78151222 0.13913578 0.48805232 0.28128011 0.37281189 0.48805232 0.21871989 0.86086422 0.51194768 0.71871989 0.62718811 0.51194768 0.78128011 0.91329704 0.88602642 0.17915126 0.20067654 0.88602642 0.32084874 0.08670296 0.11397358 0.82084874 0.79932346 0.11397358 0.67915126 0.96649664 0.37807747 0.07977963 0.65542589 0.37807747 0.42022037 0.03350336 0.62192253 0.92022037 0.34457411 0.62192253 0.57977963 0.70919620 0.64485781 0.05700188 0.64594599 0.64485781 0.44299812 0.29080380 0.35514219 0.94299812 0.35405401 0.35514219 0.55700188 0.27904501 0.41466332 0.06698640 0.30629167 0.41466332 0.43301360 0.72095499 0.58533668 0.93301360 0.69370833 0.58533668 0.56698640 0.32504074 0.60277609 0.08963517 0.07218318 0.60277609 0.41036483 0.67495926 0.39722391 0.91036483 0.92781682 0.39722391 0.58963517 0.66633201 0.26281543 0.05152885 0.07085256 0.26281543 0.44847115 0.33366799 0.73718457 0.94847115 0.92914744 0.73718457 0.55152885 0.69152508 0.06683319 0.99641141 0.24164173 0.06683319 0.50358859 0.30847492 0.93316681 0.00358859 0.75835827 0.93316681 0.49641141 0.73343785 0.19820548 0.30970387 0.06835667 0.19820548 0.19029613 0.26656215 0.80179452 0.69029613 0.93164333 0.80179452 0.80970387 0.67276366 0.51616018 0.29909577 0.81107616 0.51616018 0.20090423 0.32723634 0.48383982 0.70090423 0.18892384 0.48383982 0.79909577 0.29131154 0.26636987 0.30089053 0.44231858 0.26636987 0.19910947 0.70868846 0.73363013 0.69910947 0.55768142 0.73363013 0.80089053 0.07791697 0.42478539 0.26493625 0.49729765 0.42478539 0.23506375 0.92208303 0.57521461 0.73506375 0.50270235 0.57521461 0.76493625 0.00521469 0.65824715 0.15754007 0.33653817 0.65824715 0.34245993 0.99478531 0.34175285 0.84245993 0.66346183 0.34175285 0.65754007 0.78828455 0.10226210 0.15453657 0.10945335 0.10226210 0.34546343 0.21171545 0.89773790 0.84546343 0.89054665 0.89773790 0.65453657 M6_341_700_noD2_0.02_e5_accurate 1 10.115611 0.000000 -0.103491 5.057805 3.613714 -0.051746 -4.002585 -0.000000 24.421716 Mg S O H 4 4 40 48 Direct configuration= 2 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05979354 0.88041293 0.25000000 0.94020646 0.11958707 0.75000000 0.42252396 0.89484784 0.12332515 0.68262820 0.89484784 0.37667485 0.57747604 0.10515215 0.87667485 0.31737180 0.10515215 0.62332515 0.17986219 0.19120963 0.13539893 0.62892817 0.19120963 0.36460107 0.82013781 0.80879037 0.86460107 0.37107183 0.80879037 0.63539893 0.54768127 0.88137089 0.16805808 0.57094784 0.88137089 0.33194192 0.45231873 0.11862911 0.83194192 0.42905216 0.11862911 0.66805808 0.42280542 0.98118051 0.06960703 0.59601406 0.98118051 0.43039297 0.57719458 0.01881949 0.93039297 0.40398594 0.01881949 0.56960703 0.53544198 0.52848961 0.11792833 0.93606841 0.52848961 0.38207167 0.46455802 0.47151039 0.88207167 0.06393159 0.47151039 0.61792833 0.86833704 0.43870238 0.04730085 0.69296059 0.43870238 0.45269915 0.13166296 0.56129762 0.95269915 0.30703941 0.56129762 0.54730085 0.21234499 0.64958229 0.06758791 0.13807272 0.64958229 0.43241209 0.78765501 0.35041771 0.93241209 0.86192728 0.35041771 0.56758791 0.75899588 0.10451287 0.02072279 0.13649124 0.10451287 0.47927721 0.24100412 0.89548713 0.97927721 0.86350876 0.89548713 0.52072279 0.73498532 0.29448165 0.28154711 0.97053302 0.29448165 0.21845289 0.26501468 0.70551835 0.71845289 0.02946698 0.70551835 0.78154711 0.13917723 0.48783042 0.28121099 0.37299234 0.48783042 0.21878901 0.86082277 0.51216958 0.71878901 0.62700766 0.51216958 0.78121099 0.91352404 0.88569391 0.17913421 0.20078205 0.88569391 0.32086579 0.08647596 0.11430609 0.82086579 0.79921795 0.11430609 0.67913421 0.96641117 0.37800913 0.07976140 0.65557970 0.37800913 0.42023860 0.03358883 0.62199087 0.92023860 0.34442030 0.62199087 0.57976140 0.70930918 0.64465702 0.05700439 0.64603380 0.64465702 0.44299561 0.29069082 0.35534298 0.94299561 0.35396620 0.35534298 0.55700439 0.27916007 0.41437219 0.06697394 0.30646774 0.41437219 0.43302606 0.72083993 0.58562781 0.93302606 0.69353226 0.58562781 0.56697394 0.32491706 0.60287114 0.08960814 0.07221182 0.60287114 0.41039186 0.67508294 0.39712886 0.91039186 0.92778818 0.39712886 0.58960814 0.66640294 0.26272094 0.05149430 0.07087613 0.26272094 0.44850570 0.33359706 0.73727906 0.94850570 0.92912387 0.73727906 0.55149430 0.69163433 0.06681785 0.99637683 0.24154782 0.06681785 0.50362317 0.30836567 0.93318215 0.00362317 0.75845218 0.93318215 0.49637683 0.73360942 0.19811143 0.30972504 0.06827915 0.19811143 0.19027496 0.26639058 0.80188857 0.69027496 0.93172085 0.80188857 0.80972504 0.67302382 0.51560322 0.29909136 0.81137295 0.51560322 0.20090864 0.32697618 0.48439678 0.70090864 0.18862705 0.48439678 0.79909136 0.29117851 0.26651860 0.30087178 0.44230288 0.26651860 0.19912822 0.70882149 0.73348140 0.69912822 0.55769712 0.73348140 0.80087178 0.07791320 0.42480673 0.26490281 0.49728009 0.42480673 0.23509719 0.92208680 0.57519327 0.73509719 0.50271991 0.57519327 0.76490281 0.00518512 0.65831819 0.15754817 0.33649671 0.65831819 0.34245183 0.99481488 0.34168181 0.84245183 0.66350329 0.34168181 0.65754817 0.78827167 0.10245968 0.15460027 0.10926865 0.10245968 0.34539973 0.21172833 0.89754032 0.84539973 0.89073135 0.89754032 0.65460027 M6_341_700_noD2_0.02_e5_accurate 1 10.114571 0.000000 -0.102401 5.057285 3.613469 -0.051201 -3.999561 -0.000000 24.419898 Mg S O H 4 4 40 48 Direct configuration= 3 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05986092 0.88027817 0.25000000 0.94013908 0.11972183 0.75000000 0.42251915 0.89483593 0.12332873 0.68264492 0.89483593 0.37667127 0.57748085 0.10516406 0.87667127 0.31735508 0.10516406 0.62332873 0.17991509 0.19120444 0.13540208 0.62888046 0.19120444 0.36459792 0.82008491 0.80879556 0.86459792 0.37111954 0.80879556 0.63540208 0.54756611 0.88149401 0.16803987 0.57093988 0.88149401 0.33196013 0.45243389 0.11850599 0.83196013 0.42906012 0.11850599 0.66803987 0.42287372 0.98100387 0.06962390 0.59612240 0.98100387 0.43037610 0.57712628 0.01899613 0.93037610 0.40387760 0.01899613 0.56962390 0.53543347 0.52861161 0.11792510 0.93595492 0.52861161 0.38207490 0.46456653 0.47138839 0.88207490 0.06404508 0.47138839 0.61792510 0.86833632 0.43873714 0.04730709 0.69292655 0.43873714 0.45269291 0.13166368 0.56126286 0.95269291 0.30707345 0.56126286 0.54730709 0.21235142 0.64953964 0.06759401 0.13810894 0.64953964 0.43240599 0.78764858 0.35046036 0.93240599 0.86189106 0.35046036 0.56759401 0.75907435 0.10448663 0.02070288 0.13643901 0.10448663 0.47929712 0.24092565 0.89551337 0.97929712 0.86356099 0.89551337 0.52070288 0.73508550 0.29434927 0.28153411 0.97056523 0.29434927 0.21846589 0.26491450 0.70565073 0.71846589 0.02943477 0.70565073 0.78153411 0.13916180 0.48791312 0.28123675 0.37292507 0.48791312 0.21876325 0.86083820 0.51208688 0.71876325 0.62707493 0.51208688 0.78123675 0.91343945 0.88581783 0.17914056 0.20074272 0.88581783 0.32085944 0.08656055 0.11418217 0.82085944 0.79925728 0.11418217 0.67914056 0.96644302 0.37803460 0.07976820 0.65552238 0.37803460 0.42023180 0.03355698 0.62196540 0.92023180 0.34447762 0.62196540 0.57976820 0.70926707 0.64473185 0.05700345 0.64600108 0.64473185 0.44299655 0.29073293 0.35526815 0.94299655 0.35399892 0.35526815 0.55700345 0.27911719 0.41448069 0.06697858 0.30640212 0.41448069 0.43302142 0.72088281 0.58551931 0.93302142 0.69359788 0.58551931 0.56697858 0.32496316 0.60283572 0.08961822 0.07220114 0.60283572 0.41038178 0.67503684 0.39716428 0.91038178 0.92779886 0.39716428 0.58961822 0.66637652 0.26275615 0.05150718 0.07086733 0.26275615 0.44849282 0.33362348 0.73724385 0.94849282 0.92913267 0.73724385 0.55150718 0.69159363 0.06682357 0.99638971 0.24158280 0.06682357 0.50361029 0.30840637 0.93317643 0.00361029 0.75841720 0.93317643 0.49638971 0.73354548 0.19814648 0.30971714 0.06830805 0.19814648 0.19028286 0.26645452 0.80185352 0.69028286 0.93169195 0.80185352 0.80971714 0.67292687 0.51581078 0.29909301 0.81126235 0.51581078 0.20090699 0.32707313 0.48418922 0.70090699 0.18873765 0.48418922 0.79909301 0.29122809 0.26646317 0.30087877 0.44230872 0.26646317 0.19912123 0.70877191 0.73353683 0.69912123 0.55769128 0.73353683 0.80087877 0.07791461 0.42479878 0.26491527 0.49728662 0.42479878 0.23508473 0.92208539 0.57520122 0.73508473 0.50271338 0.57520122 0.76491527 0.00519614 0.65829171 0.15754515 0.33651216 0.65829171 0.34245485 0.99480386 0.34170829 0.84245485 0.66348784 0.34170829 0.65754515 0.78827646 0.10238605 0.15457653 0.10933750 0.10238605 0.34542347 0.21172354 0.89761395 0.84542347 0.89066250 0.89761395 0.65457653 M6_341_700_noD2_0.02_e5_accurate 1 10.116767 0.000000 -0.104650 5.058384 3.613849 -0.052325 -4.005817 -0.000000 24.423921 Mg S O H 4 4 40 48 Direct configuration= 4 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05971662 0.88056678 0.25000000 0.94028338 0.11943322 0.75000000 0.42255076 0.89477095 0.12332533 0.68267829 0.89477095 0.37667467 0.57744924 0.10522904 0.87667467 0.31732171 0.10522904 0.62332533 0.17995760 0.19102348 0.13538693 0.62901891 0.19102348 0.36461307 0.82004240 0.80897652 0.86461307 0.37098109 0.80897652 0.63538693 0.54773295 0.88123188 0.16804593 0.57103517 0.88123188 0.33195407 0.45226705 0.11876812 0.83195407 0.42896483 0.11876812 0.66804593 0.42271297 0.98134825 0.06962650 0.59593877 0.98134825 0.43037350 0.57728703 0.01865175 0.93037350 0.40406123 0.01865175 0.56962650 0.53536688 0.52864763 0.11793281 0.93598549 0.52864763 0.38206719 0.46463312 0.47135237 0.88206719 0.06401451 0.47135237 0.61793281 0.86831141 0.43865852 0.04728168 0.69303008 0.43865852 0.45271832 0.13168859 0.56134148 0.95271832 0.30696992 0.56134148 0.54728168 0.21231948 0.64943389 0.06756053 0.13824662 0.64943389 0.43243947 0.78768052 0.35056611 0.93243947 0.86175338 0.35056611 0.56756053 0.75914652 0.10427911 0.02071926 0.13657437 0.10427911 0.47928074 0.24085348 0.89572089 0.97928074 0.86342563 0.89572089 0.52071926 0.73496104 0.29434088 0.28152813 0.97069808 0.29434088 0.21847187 0.26503896 0.70565912 0.71847187 0.02930192 0.70565912 0.78152813 0.13919804 0.48783254 0.28117313 0.37296940 0.48783254 0.21882687 0.86080196 0.51216746 0.71882687 0.62703060 0.51216746 0.78117313 0.91354040 0.88579235 0.17914553 0.20066725 0.88579235 0.32085447 0.08645960 0.11420765 0.82085447 0.79933275 0.11420765 0.67914553 0.96640478 0.37793335 0.07976127 0.65566187 0.37793335 0.42023873 0.03359522 0.62206665 0.92023873 0.34433813 0.62206665 0.57976127 0.70935759 0.64455880 0.05700295 0.64608361 0.64455880 0.44299705 0.29064241 0.35544120 0.94299705 0.35391639 0.35544120 0.55700295 0.27915486 0.41445373 0.06696604 0.30639141 0.41445373 0.43303396 0.72084514 0.58554627 0.93303396 0.69360859 0.58554627 0.56696604 0.32492495 0.60289849 0.08960739 0.07217656 0.60289849 0.41039261 0.67507505 0.39710151 0.91039261 0.92782344 0.39710151 0.58960739 0.66627610 0.26291089 0.05151913 0.07081300 0.26291089 0.44848087 0.33372390 0.73708911 0.94848087 0.92918700 0.73708911 0.55151913 0.69161629 0.06681416 0.99634330 0.24156956 0.06681416 0.50365670 0.30838371 0.93318584 0.00365670 0.75843044 0.93318584 0.49634330 0.73370509 0.19802950 0.30974960 0.06826542 0.19802950 0.19025040 0.26629491 0.80197050 0.69025040 0.93173458 0.80197050 0.80974960 0.67307466 0.51560598 0.29911571 0.81131936 0.51560598 0.20088429 0.32692534 0.48439402 0.70088429 0.18868064 0.48439402 0.79911571 0.29113523 0.26654405 0.30086357 0.44232071 0.26654405 0.19913643 0.70886477 0.73345595 0.69913643 0.55767929 0.73345595 0.80086357 0.07787289 0.42476954 0.26487032 0.49735758 0.42476954 0.23512968 0.92212711 0.57523046 0.73512968 0.50264242 0.57523046 0.76487032 0.00523645 0.65817930 0.15753065 0.33658426 0.65817930 0.34246935 0.99476355 0.34182070 0.84246935 0.66341574 0.34182070 0.65753065 0.78830272 0.10249518 0.15463961 0.10920210 0.10249518 0.34536039 0.21169728 0.89750482 0.84536039 0.89079790 0.89750482 0.65463961 M6_341_700_noD2_0.02_e5_accurate 1 10.119091 0.000000 -0.107030 5.059546 3.614250 -0.053515 -4.012439 -0.000000 24.428179 Mg S O H 4 4 40 48 Direct configuration= 5 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05956391 0.88087218 0.25000000 0.94043609 0.11912782 0.75000000 0.42258421 0.89470219 0.12332174 0.68271360 0.89470219 0.37667826 0.57741579 0.10529780 0.87667826 0.31728640 0.10529780 0.62332174 0.18000258 0.19083199 0.13537090 0.62916542 0.19083199 0.36462910 0.81999742 0.80916801 0.86462910 0.37083458 0.80916801 0.63537090 0.54790950 0.88095450 0.16805234 0.57113600 0.88095450 0.33194766 0.45209050 0.11904550 0.83194766 0.42886400 0.11904550 0.66805234 0.42254287 0.98171266 0.06962926 0.59574446 0.98171266 0.43037074 0.57745713 0.01828734 0.93037074 0.40425554 0.01828734 0.56962926 0.53529643 0.52868574 0.11794097 0.93601782 0.52868574 0.38205903 0.46470357 0.47131426 0.88205903 0.06398218 0.47131426 0.61794097 0.86828504 0.43857533 0.04725479 0.69313963 0.43857533 0.45274521 0.13171496 0.56142467 0.95274521 0.30686037 0.56142467 0.54725479 0.21228567 0.64932199 0.06752510 0.13839233 0.64932199 0.43247490 0.78771433 0.35067801 0.93247490 0.86160767 0.35067801 0.56752510 0.75922289 0.10405951 0.02073659 0.13671759 0.10405951 0.47926341 0.24077711 0.89594049 0.97926341 0.86328241 0.89594049 0.52073659 0.73482936 0.29433199 0.28152180 0.97083865 0.29433199 0.21847820 0.26517064 0.70566801 0.71847820 0.02916135 0.70566801 0.78152180 0.13923636 0.48774728 0.28110581 0.37301635 0.48774728 0.21889419 0.86076364 0.51225272 0.71889419 0.62698365 0.51225272 0.78110581 0.91364721 0.88576540 0.17915079 0.20058739 0.88576540 0.32084921 0.08635279 0.11423460 0.82084921 0.79941261 0.11423460 0.67915079 0.96636431 0.37782621 0.07975393 0.65580949 0.37782621 0.42024607 0.03363569 0.62217379 0.92024607 0.34419051 0.62217379 0.57975393 0.70945337 0.64437568 0.05700242 0.64617095 0.64437568 0.44299758 0.29054663 0.35562432 0.94299758 0.35382905 0.35562432 0.55700242 0.27919470 0.41442521 0.06695277 0.30638009 0.41442521 0.43304723 0.72080530 0.58557479 0.93304723 0.69361991 0.58557479 0.56695277 0.32488452 0.60296492 0.08959593 0.07215056 0.60296492 0.41040407 0.67511548 0.39703508 0.91040407 0.92784944 0.39703508 0.58959593 0.66616986 0.26307464 0.05153177 0.07075550 0.26307464 0.44846823 0.33383014 0.73692536 0.94846823 0.92924450 0.73692536 0.55153177 0.69164024 0.06680420 0.99629420 0.24155557 0.06680420 0.50370580 0.30835976 0.93319580 0.00370580 0.75844443 0.93319580 0.49629420 0.73387399 0.19790571 0.30978396 0.06822030 0.19790571 0.19021604 0.26612601 0.80209429 0.69021604 0.93177970 0.80209429 0.80978396 0.67323107 0.51538925 0.29913974 0.81137968 0.51538925 0.20086026 0.32676893 0.48461075 0.70086026 0.18862032 0.48461075 0.79913974 0.29103696 0.26662963 0.30084749 0.44233340 0.26662963 0.19915251 0.70896304 0.73337037 0.69915251 0.55766660 0.73337037 0.80084749 0.07782872 0.42473861 0.26482275 0.49743269 0.42473861 0.23517725 0.92217128 0.57526139 0.73517725 0.50256731 0.57526139 0.76482275 0.00527910 0.65806034 0.15751530 0.33666057 0.65806034 0.34248470 0.99472090 0.34193966 0.84248470 0.66333943 0.34193966 0.65751530 0.78833054 0.10261066 0.15470637 0.10905880 0.10261066 0.34529363 0.21166946 0.89738934 0.84529363 0.89094120 0.89738934 0.65470637 M6_341_700_noD2_0.02_e5_accurate 1 10.120033 0.000000 -0.108560 5.060016 3.614403 -0.054280 -4.016493 -0.000000 24.429497 Mg S O H 4 4 40 48 Direct configuration= 6 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05949551 0.88100898 0.25000000 0.94050449 0.11899102 0.75000000 0.42258109 0.89471720 0.12331522 0.68270172 0.89471720 0.37668478 0.57741891 0.10528279 0.87668478 0.31729828 0.10528279 0.62331522 0.18008295 0.19066844 0.13536096 0.62924860 0.19066844 0.36463904 0.81991705 0.80933156 0.86463904 0.37075140 0.80933156 0.63536096 0.54797529 0.88079681 0.16804234 0.57122790 0.88079681 0.33195766 0.45202471 0.11920319 0.83195766 0.42877210 0.11920319 0.66804234 0.42246144 0.98183865 0.06965588 0.59569989 0.98183865 0.43034412 0.57753856 0.01816135 0.93034412 0.40430011 0.01816135 0.56965588 0.53524430 0.52876932 0.11793981 0.93598637 0.52876932 0.38206019 0.46475570 0.47123068 0.88206019 0.06401363 0.47123068 0.61793981 0.86829361 0.43849983 0.04724400 0.69320657 0.43849983 0.45275600 0.13170639 0.56150017 0.95275600 0.30679343 0.56150017 0.54724400 0.21229828 0.64930480 0.06751300 0.13839692 0.64930480 0.43248700 0.78770172 0.35069520 0.93248700 0.86160308 0.35069520 0.56751300 0.75926437 0.10396253 0.02075634 0.13677309 0.10396253 0.47924366 0.24073563 0.89603747 0.97924366 0.86322691 0.89603747 0.52075634 0.73476521 0.29433437 0.28151337 0.97090042 0.29433437 0.21848663 0.26523479 0.70566563 0.71848663 0.02909958 0.70566563 0.78151337 0.13924338 0.48770740 0.28105995 0.37304921 0.48770740 0.21894005 0.86075662 0.51229260 0.71894005 0.62695079 0.51229260 0.78105995 0.91376866 0.88564449 0.17915457 0.20058685 0.88564449 0.32084543 0.08623134 0.11435551 0.82084543 0.79941315 0.11435551 0.67915457 0.96634523 0.37774389 0.07974612 0.65591088 0.37774389 0.42025388 0.03365477 0.62225611 0.92025388 0.34408912 0.62225611 0.57974612 0.70948170 0.64429508 0.05699980 0.64622322 0.64429508 0.44300020 0.29051830 0.35570492 0.94300020 0.35377678 0.35570492 0.55699980 0.27923314 0.41434737 0.06694292 0.30641949 0.41434737 0.43305708 0.72076686 0.58565263 0.93305708 0.69358051 0.58565263 0.56694292 0.32481052 0.60302768 0.08957884 0.07216181 0.60302768 0.41042116 0.67518948 0.39697232 0.91042116 0.92783819 0.39697232 0.58957884 0.66612956 0.26311416 0.05152611 0.07075628 0.26311416 0.44847389 0.33387044 0.73688584 0.94847389 0.92924372 0.73688584 0.55152611 0.69164302 0.06681199 0.99626498 0.24154499 0.06681199 0.50373502 0.30835698 0.93318801 0.00373502 0.75845501 0.93318801 0.49626498 0.73398486 0.19779342 0.30981104 0.06822172 0.19779342 0.19018896 0.26601514 0.80220658 0.69018896 0.93177828 0.80220658 0.80981104 0.67332144 0.51526134 0.29915439 0.81141722 0.51526134 0.20084561 0.32667856 0.48473866 0.70084561 0.18858278 0.48473866 0.79915439 0.29097898 0.26667456 0.30083598 0.44234645 0.26667456 0.19916402 0.70902102 0.73332544 0.69916402 0.55765355 0.73332544 0.80083598 0.07780767 0.42472647 0.26479156 0.49746587 0.42472647 0.23520844 0.92219233 0.57527353 0.73520844 0.50253413 0.57527353 0.76479156 0.00526781 0.65807653 0.15751140 0.33665567 0.65807653 0.34248860 0.99473219 0.34192347 0.84248860 0.66334433 0.34192347 0.65751140 0.78833236 0.10270137 0.15474133 0.10896627 0.10270137 0.34525867 0.21166764 0.89729863 0.84525867 0.89103373 0.89729863 0.65474133 M6_341_700_noD2_0.02_e5_accurate 1 10.122265 0.000000 -0.112190 5.061133 3.614766 -0.056095 -4.026108 -0.000000 24.432622 Mg S O H 4 4 40 48 Direct configuration= 7 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05933327 0.88133347 0.25000000 0.94066673 0.11866653 0.75000000 0.42257368 0.89475279 0.12329977 0.68267353 0.89475279 0.37670023 0.57742632 0.10524720 0.87670023 0.31732647 0.10524720 0.62329977 0.18027355 0.19028054 0.13533740 0.62944590 0.19028054 0.36466260 0.81972645 0.80971946 0.86466260 0.37055410 0.80971946 0.63533740 0.54813132 0.88042279 0.16801861 0.57144589 0.88042279 0.33198139 0.45186868 0.11957721 0.83198139 0.42855411 0.11957721 0.66801861 0.42226833 0.98213749 0.06971900 0.59559417 0.98213749 0.43028100 0.57773167 0.01786251 0.93028100 0.40440583 0.01786251 0.56971900 0.53512065 0.52896757 0.11793706 0.93591178 0.52896757 0.38206294 0.46487935 0.47103243 0.88206294 0.06408822 0.47103243 0.61793706 0.86831394 0.43832074 0.04721839 0.69336533 0.43832074 0.45278161 0.13168606 0.56167926 0.95278161 0.30663467 0.56167926 0.54721839 0.21232818 0.64926401 0.06748431 0.13840781 0.64926401 0.43251569 0.78767182 0.35073599 0.93251569 0.86159219 0.35073599 0.56748431 0.75936276 0.10373249 0.02080319 0.13690474 0.10373249 0.47919681 0.24063724 0.89626751 0.97919681 0.86309526 0.89626751 0.52080319 0.73461304 0.29434003 0.28149337 0.97104693 0.29434003 0.21850663 0.26538696 0.70565997 0.71850663 0.02895307 0.70565997 0.78149337 0.13925998 0.48761281 0.28095117 0.37312720 0.48761281 0.21904883 0.86074002 0.51238719 0.71904883 0.62687280 0.51238719 0.78095117 0.91405671 0.88535771 0.17916357 0.20058558 0.88535771 0.32083643 0.08594329 0.11464229 0.82083643 0.79941442 0.11464229 0.67916357 0.96629997 0.37754864 0.07972758 0.65615138 0.37754864 0.42027242 0.03370003 0.62245136 0.92027242 0.34384862 0.62245136 0.57972758 0.70954890 0.64410391 0.05699359 0.64634719 0.64410391 0.44300641 0.29045110 0.35589609 0.94300641 0.35365281 0.35589609 0.55699359 0.27932430 0.41416272 0.06691956 0.30651298 0.41416272 0.43308044 0.72067570 0.58583728 0.93308044 0.69348702 0.58583728 0.56691956 0.32463497 0.60317655 0.08953831 0.07218849 0.60317655 0.41046169 0.67536503 0.39682345 0.91046169 0.92781151 0.39682345 0.58953831 0.66603398 0.26320790 0.05151267 0.07075812 0.26320790 0.44848733 0.33396602 0.73679210 0.94848733 0.92924188 0.73679210 0.55151267 0.69164960 0.06683047 0.99619568 0.24151994 0.06683047 0.50380432 0.30835040 0.93316953 0.00380432 0.75848006 0.93316953 0.49619568 0.73424784 0.19752708 0.30987529 0.06822509 0.19752708 0.19012471 0.26575216 0.80247292 0.69012471 0.93177491 0.80247292 0.80987529 0.67353580 0.51495794 0.29918914 0.81150626 0.51495794 0.20081086 0.32646420 0.48504206 0.70081086 0.18849374 0.48504206 0.79918914 0.29084145 0.26678114 0.30080868 0.44237740 0.26678114 0.19919132 0.70915855 0.73321886 0.69919132 0.55762260 0.73321886 0.80080868 0.07775771 0.42469769 0.26471757 0.49754461 0.42469769 0.23528243 0.92224229 0.57530231 0.73528243 0.50245539 0.57530231 0.76471757 0.00524103 0.65811491 0.15750214 0.33664407 0.65811491 0.34249786 0.99475897 0.34188509 0.84249786 0.66335593 0.34188509 0.65750214 0.78833672 0.10291653 0.15482424 0.10874675 0.10291653 0.34517576 0.21166328 0.89708347 0.84517576 0.89125325 0.89708347 0.65482424 M6_341_700_noD2_0.02_e5_accurate 1 10.122824 0.000000 -0.113339 5.061412 3.614761 -0.056669 -4.029090 -0.000000 24.433765 Mg S O H 4 4 40 48 Direct configuration= 8 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05933986 0.88132029 0.25000000 0.94066014 0.11867971 0.75000000 0.42255583 0.89472256 0.12331005 0.68272161 0.89472256 0.37668995 0.57744417 0.10527743 0.87668995 0.31727839 0.10527743 0.62331005 0.18031321 0.19022213 0.13533465 0.62946464 0.19022213 0.36466535 0.81968679 0.80977787 0.86466535 0.37053536 0.80977787 0.63533465 0.54816923 0.88033270 0.16801008 0.57149807 0.88033270 0.33198992 0.45183077 0.11966730 0.83198992 0.42850193 0.11966730 0.66801008 0.42224343 0.98213743 0.06973686 0.59561913 0.98213743 0.43026314 0.57775657 0.01786257 0.93026314 0.40438087 0.01786257 0.56973686 0.53510731 0.52902352 0.11792051 0.93586918 0.52902352 0.38207949 0.46489269 0.47097648 0.88207949 0.06413082 0.47097648 0.61792051 0.86828053 0.43830706 0.04721240 0.69341242 0.43830706 0.45278760 0.13171947 0.56169294 0.95278760 0.30658758 0.56169294 0.54721240 0.21231185 0.64924654 0.06746452 0.13844162 0.64924654 0.43253548 0.78768815 0.35075346 0.93253548 0.86155838 0.35075346 0.56746452 0.75938266 0.10363506 0.02080780 0.13698227 0.10363506 0.47919220 0.24061734 0.89636494 0.97919220 0.86301773 0.89636494 0.52080780 0.73458091 0.29435674 0.28150406 0.97106235 0.29435674 0.21849594 0.26541909 0.70564326 0.71849594 0.02893765 0.70564326 0.78150406 0.13927481 0.48756107 0.28091296 0.37316411 0.48756107 0.21908704 0.86072519 0.51243893 0.71908704 0.62683589 0.51243893 0.78091296 0.91413572 0.88531958 0.17916672 0.20054470 0.88531958 0.32083328 0.08586428 0.11468042 0.82083328 0.79945530 0.11468042 0.67916672 0.96633547 0.37742449 0.07972763 0.65624005 0.37742449 0.42027237 0.03366453 0.62257551 0.92027237 0.34375995 0.62257551 0.57972763 0.70955485 0.64404300 0.05698455 0.64640214 0.64404300 0.44301545 0.29044515 0.35595700 0.94301545 0.35359786 0.35595700 0.55698455 0.27934089 0.41412946 0.06690948 0.30652964 0.41412946 0.43309052 0.72065911 0.58587054 0.93309052 0.69347036 0.58587054 0.56690948 0.32461594 0.60321398 0.08953181 0.07217010 0.60321398 0.41046819 0.67538406 0.39678602 0.91046819 0.92782990 0.39678602 0.58953181 0.66601295 0.26318716 0.05149583 0.07079988 0.26318716 0.44850417 0.33398705 0.73681284 0.94850417 0.92920012 0.73681284 0.55149583 0.69166950 0.06688426 0.99618779 0.24144624 0.06688426 0.50381221 0.30833050 0.93311574 0.00381221 0.75855376 0.93311574 0.49618779 0.73435404 0.19741083 0.30989043 0.06823513 0.19741083 0.19010957 0.26564596 0.80258917 0.69010957 0.93176487 0.80258917 0.80989043 0.67360770 0.51482290 0.29919511 0.81156940 0.51482290 0.20080489 0.32639230 0.48517710 0.70080489 0.18843060 0.48517710 0.79919511 0.29077650 0.26683778 0.30079213 0.44238571 0.26683778 0.19920787 0.70922350 0.73316222 0.69920787 0.55761429 0.73316222 0.80079213 0.07774006 0.42469824 0.26468424 0.49756170 0.42469824 0.23531576 0.92225994 0.57530176 0.73531576 0.50243830 0.57530176 0.76468424 0.00521315 0.65816969 0.15749697 0.33661717 0.65816969 0.34250303 0.99478685 0.34183031 0.84250303 0.66338283 0.34183031 0.65749697 0.78836208 0.10293145 0.15485000 0.10870647 0.10293145 0.34515000 0.21163792 0.89706855 0.84515000 0.89129353 0.89706855 0.65485000 M6_341_700_noD2_0.02_e5_accurate 1 10.123795 0.000000 -0.115334 5.061897 3.614752 -0.057667 -4.034271 -0.000000 24.435750 Mg S O H 4 4 40 48 Direct configuration= 9 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05935131 0.88129740 0.25000000 0.94064869 0.11870260 0.75000000 0.42252482 0.89467005 0.12332791 0.68280514 0.89467005 0.37667209 0.57747518 0.10532994 0.87667209 0.31719486 0.10532994 0.62332791 0.18038211 0.19012068 0.13532989 0.62949720 0.19012068 0.36467011 0.81961789 0.80987932 0.86467011 0.37050280 0.80987932 0.63532989 0.54823508 0.88017620 0.16799527 0.57158872 0.88017620 0.33200473 0.45176492 0.11982380 0.83200473 0.42841128 0.11982380 0.66799527 0.42220020 0.98213732 0.06976786 0.59566248 0.98213732 0.43023214 0.57779980 0.01786268 0.93023214 0.40433752 0.01786268 0.56976786 0.53508413 0.52912070 0.11789175 0.93579517 0.52912070 0.38210825 0.46491587 0.47087930 0.88210825 0.06420483 0.47087930 0.61789175 0.86822250 0.43828330 0.04720199 0.69349421 0.43828330 0.45279801 0.13177750 0.56171670 0.95279801 0.30650579 0.56171670 0.54720199 0.21228347 0.64921618 0.06743016 0.13850035 0.64921618 0.43256984 0.78771653 0.35078382 0.93256984 0.86149965 0.35078382 0.56743016 0.75941723 0.10346581 0.02081580 0.13711696 0.10346581 0.47918420 0.24058277 0.89653419 0.97918420 0.86288304 0.89653419 0.52081580 0.73452509 0.29438578 0.28152261 0.97108914 0.29438578 0.21847739 0.26547491 0.70561422 0.71847739 0.02891086 0.70561422 0.78152261 0.13930055 0.48747119 0.28084657 0.37322825 0.48747119 0.21915343 0.86069945 0.51252881 0.71915343 0.62677175 0.51252881 0.78084657 0.91427296 0.88525334 0.17917219 0.20047370 0.88525334 0.32082781 0.08572704 0.11474666 0.82082781 0.79952630 0.11474666 0.67917219 0.96639713 0.37720880 0.07972770 0.65639408 0.37720880 0.42027230 0.03360287 0.62279120 0.92027230 0.34360592 0.62279120 0.57972770 0.70956520 0.64393719 0.05696884 0.64649761 0.64393719 0.44303116 0.29043480 0.35606281 0.94303116 0.35350239 0.35606281 0.55696884 0.27936971 0.41407168 0.06689196 0.30655861 0.41407168 0.43310804 0.72063029 0.58592832 0.93310804 0.69344139 0.58592832 0.56689196 0.32458287 0.60327899 0.08952051 0.07213815 0.60327899 0.41047949 0.67541713 0.39672101 0.91047949 0.92786185 0.39672101 0.58952051 0.66597643 0.26315113 0.05146658 0.07087244 0.26315113 0.44853342 0.33402357 0.73684887 0.94853342 0.92912756 0.73684887 0.55146658 0.69170407 0.06697772 0.99617407 0.24131821 0.06697772 0.50382593 0.30829593 0.93302228 0.00382593 0.75868179 0.93302228 0.49617407 0.73453854 0.19720888 0.30991674 0.06825258 0.19720888 0.19008326 0.26546146 0.80279112 0.69008326 0.93174742 0.80279112 0.80991674 0.67373260 0.51458832 0.29920549 0.81167908 0.51458832 0.20079451 0.32626740 0.48541168 0.70079451 0.18832092 0.48541168 0.79920549 0.29066367 0.26693617 0.30076338 0.44240016 0.26693617 0.19923662 0.70933633 0.73306383 0.69923662 0.55759984 0.73306383 0.80076338 0.07770939 0.42469921 0.26462634 0.49759142 0.42469921 0.23537366 0.92229061 0.57530079 0.73537366 0.50240858 0.57530079 0.76462634 0.00516470 0.65826486 0.15748799 0.33657045 0.65826486 0.34251201 0.99483530 0.34173514 0.84251201 0.66342955 0.34173514 0.65748799 0.78840614 0.10295737 0.15489474 0.10863649 0.10295737 0.34510526 0.21159386 0.89704263 0.84510526 0.89136351 0.89704263 0.65489474 M6_341_700_noD2_0.02_e5_accurate 1 10.124558 0.000000 -0.116233 5.062279 3.614874 -0.058117 -4.036723 -0.000000 24.437678 Mg S O H 4 4 40 48 Direct configuration= 10 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.50000000 0.05939401 0.88121199 0.25000000 0.94060599 0.11878801 0.75000000 0.42252432 0.89465626 0.12333117 0.68281942 0.89465626 0.37666883 0.57747568 0.10534373 0.87666883 0.31718058 0.10534373 0.62333117 0.18035166 0.19016368 0.13533519 0.62948464 0.19016368 0.36466481 0.81964834 0.80983632 0.86466481 0.37051536 0.80983632 0.63533519 0.54827151 0.88011650 0.16799679 0.57161199 0.88011650 0.33200321 0.45172849 0.11988350 0.83200321 0.42838801 0.11988350 0.66799679 0.42219232 0.98209042 0.06978122 0.59571725 0.98209042 0.43021878 0.57780768 0.01790958 0.93021878 0.40428275 0.01790958 0.56978122 0.53511281 0.52905971 0.11786971 0.93582747 0.52905971 0.38213029 0.46488719 0.47094029 0.88213029 0.06417253 0.47094029 0.61786971 0.86822116 0.43824201 0.04720311 0.69353684 0.43824201 0.45279689 0.13177884 0.56175799 0.95279689 0.30646316 0.56175799 0.54720311 0.21228309 0.64919788 0.06741289 0.13851903 0.64919788 0.43258711 0.78771691 0.35080212 0.93258711 0.86148097 0.35080212 0.56741289 0.75948565 0.10335862 0.02082229 0.13715572 0.10335862 0.47917771 0.24051435 0.89664138 0.97917771 0.86284428 0.89664138 0.52082229 0.73453767 0.29432662 0.28153460 0.97113570 0.29432662 0.21846540 0.26546233 0.70567338 0.71846540 0.02886430 0.70567338 0.78153460 0.13929972 0.48744702 0.28080851 0.37325325 0.48744702 0.21919149 0.86070028 0.51255298 0.71919149 0.62674675 0.51255298 0.78080851 0.91433786 0.88525269 0.17917866 0.20040945 0.88525269 0.32082134 0.08566214 0.11474731 0.82082134 0.79959055 0.11474731 0.67917866 0.96643514 0.37707870 0.07972522 0.65648616 0.37707870 0.42027478 0.03356486 0.62292130 0.92027478 0.34351384 0.62292130 0.57972522 0.70953112 0.64392064 0.05695924 0.64654824 0.64392064 0.44304076 0.29046888 0.35607936 0.94304076 0.35345176 0.35607936 0.55695924 0.27938134 0.41403658 0.06688095 0.30658208 0.41403658 0.43311905 0.72061866 0.58596342 0.93311905 0.69341792 0.58596342 0.56688095 0.32456228 0.60331511 0.08951273 0.07212262 0.60331511 0.41048727 0.67543772 0.39668489 0.91048727 0.92787738 0.39668489 0.58951273 0.66594934 0.26312687 0.05144850 0.07092379 0.26312687 0.44855150 0.33405066 0.73687313 0.94855150 0.92907621 0.73687313 0.55144850 0.69169234 0.06703114 0.99616046 0.24127652 0.06703114 0.50383954 0.30830766 0.93296886 0.00383954 0.75872348 0.93296886 0.49616046 0.73464647 0.19708362 0.30992858 0.06826991 0.19708362 0.19007142 0.26535353 0.80291638 0.69007142 0.93173009 0.80291638 0.80992858 0.67377610 0.51451815 0.29921397 0.81170574 0.51451815 0.20078603 0.32622390 0.48548185 0.70078603 0.18829426 0.48548185 0.79921397 0.29061743 0.26696367 0.30074613 0.44241889 0.26696367 0.19925387 0.70938257 0.73303633 0.69925387 0.55758111 0.73303633 0.80074613 0.07768870 0.42470195 0.26458815 0.49760936 0.42470195 0.23541185 0.92231130 0.57529805 0.73541185 0.50239064 0.57529805 0.76458815 0.00513711 0.65831965 0.15748045 0.33654325 0.65831965 0.34251955 0.99486289 0.34168035 0.84251955 0.66345675 0.34168035 0.65748045 0.78842739 0.10296442 0.15491365 0.10860819 0.10296442 0.34508635 0.21157261 0.89703558 0.84508635 0.89139181 0.89703558 0.65491365 M6_341_700_noD2_0.02_e5_accurate 1 10.126847 0.000000 -0.118930 5.063423 3.615240 -0.059465 -4.044079 -0.000000 24.443463 Mg S O H 4 4 40 48 Direct configuration= 11 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05952211 0.88095579 0.25000000 0.94047789 0.11904421 0.75000000 0.42252282 0.89461492 0.12334096 0.68286226 0.89461492 0.37665904 0.57747718 0.10538507 0.87665904 0.31713774 0.10538507 0.62334096 0.18026033 0.19029270 0.13535111 0.62944696 0.19029270 0.36464889 0.81973967 0.80970730 0.86464889 0.37055304 0.80970730 0.63535111 0.54838080 0.87993741 0.16800136 0.57168179 0.87993741 0.33199864 0.45161920 0.12006259 0.83199864 0.42831821 0.12006259 0.66800136 0.42216869 0.98194974 0.06982128 0.59588156 0.98194974 0.43017872 0.57783131 0.01805026 0.93017872 0.40411844 0.01805026 0.56982128 0.53519886 0.52887676 0.11780361 0.93592439 0.52887676 0.38219639 0.46480114 0.47112324 0.88219639 0.06407561 0.47112324 0.61780361 0.86821714 0.43811814 0.04720648 0.69366473 0.43811814 0.45279352 0.13178286 0.56188186 0.95279352 0.30633527 0.56188186 0.54720648 0.21228195 0.64914299 0.06736110 0.13857506 0.64914299 0.43263890 0.78771805 0.35085701 0.93263890 0.86142494 0.35085701 0.56736110 0.75969093 0.10303708 0.02084178 0.13727199 0.10303708 0.47915822 0.24030907 0.89696292 0.97915822 0.86272801 0.89696292 0.52084178 0.73457545 0.29414916 0.28157056 0.97127540 0.29414916 0.21842944 0.26542455 0.70585084 0.71842944 0.02872460 0.70585084 0.78157056 0.13929722 0.48737451 0.28069435 0.37332825 0.48737451 0.21930565 0.86070278 0.51262549 0.71930565 0.62667175 0.51262549 0.78069435 0.91453254 0.88525074 0.17919809 0.20021671 0.88525074 0.32080191 0.08546746 0.11474926 0.82080191 0.79978329 0.11474926 0.67919809 0.96654918 0.37668842 0.07971778 0.65676240 0.37668842 0.42028222 0.03345082 0.62331158 0.92028222 0.34323760 0.62331158 0.57971778 0.70942888 0.64387098 0.05693044 0.64670014 0.64387098 0.44306956 0.29057112 0.35612902 0.94306956 0.35329986 0.35612902 0.55693044 0.27941620 0.41393128 0.06684790 0.30665252 0.41393128 0.43315210 0.72058380 0.58606872 0.93315210 0.69334748 0.58606872 0.56684790 0.32450049 0.60342347 0.08948939 0.07207606 0.60342347 0.41051061 0.67549951 0.39657653 0.91051061 0.92792394 0.39657653 0.58948939 0.66586808 0.26305407 0.05139429 0.07107785 0.26305407 0.44860571 0.33413192 0.73694593 0.94860571 0.92892215 0.73694593 0.55139429 0.69165713 0.06719139 0.99611963 0.24115148 0.06719139 0.50388037 0.30834287 0.93280861 0.00388037 0.75884852 0.93280861 0.49611963 0.73497025 0.19670784 0.30996411 0.06832191 0.19670784 0.19003589 0.26502975 0.80329216 0.69003589 0.93167809 0.80329216 0.80996411 0.67390660 0.51430766 0.29923940 0.81178574 0.51430766 0.20076060 0.32609340 0.48569234 0.70076060 0.18821426 0.48569234 0.79923940 0.29047873 0.26704617 0.30069437 0.44247509 0.26704617 0.19930563 0.70952127 0.73295383 0.69930563 0.55752491 0.73295383 0.80069437 0.07762662 0.42471019 0.26447358 0.49766320 0.42471019 0.23552642 0.92237338 0.57528981 0.73552642 0.50233680 0.57528981 0.76447358 0.00505436 0.65848401 0.15745781 0.33646164 0.65848401 0.34254219 0.99494564 0.34151599 0.84254219 0.66353836 0.34151599 0.65745781 0.78849116 0.10298558 0.15497037 0.10852326 0.10298558 0.34502963 0.21150884 0.89701442 0.84502963 0.89147674 0.89701442 0.65497037 M6_341_700_noD2_0.02_e5_accurate 1 10.131424 0.000000 -0.124325 5.065712 3.615971 -0.062162 -4.058792 -0.000000 24.455033 Mg S O H 4 4 40 48 Direct configuration= 12 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05977829 0.88044343 0.25000000 0.94022171 0.11955657 0.75000000 0.42251985 0.89453223 0.12336053 0.68294792 0.89453223 0.37663947 0.57748015 0.10546776 0.87663947 0.31705208 0.10546776 0.62336053 0.18007772 0.19055069 0.13538293 0.62937158 0.19055069 0.36461707 0.81992228 0.80944931 0.86461707 0.37062842 0.80944931 0.63538293 0.54859936 0.87957926 0.16801052 0.57182139 0.87957926 0.33198948 0.45140064 0.12042074 0.83198948 0.42817861 0.12042074 0.66801052 0.42212150 0.98166841 0.06990137 0.59621007 0.98166841 0.43009863 0.57787850 0.01833159 0.93009863 0.40378993 0.01833159 0.56990137 0.53537085 0.52851088 0.11767144 0.93611827 0.52851088 0.38232856 0.46462915 0.47148912 0.88232856 0.06388173 0.47148912 0.61767144 0.86820912 0.43787042 0.04721319 0.69392047 0.43787042 0.45278681 0.13179088 0.56212958 0.95278681 0.30607953 0.56212958 0.54721319 0.21227960 0.64903321 0.06725754 0.13868718 0.64903321 0.43274246 0.78772040 0.35096679 0.93274246 0.86131282 0.35096679 0.56725754 0.76010145 0.10239405 0.02088074 0.13750449 0.10239405 0.47911926 0.23989855 0.89760595 0.97911926 0.86249551 0.89760595 0.52088074 0.73465104 0.29379427 0.28164244 0.97155470 0.29379427 0.21835756 0.26534896 0.70620573 0.71835756 0.02844530 0.70620573 0.78164244 0.13929208 0.48722952 0.28046606 0.37347839 0.48722952 0.21953394 0.86070792 0.51277048 0.71953394 0.62652161 0.51277048 0.78046606 0.91492187 0.88524684 0.17923697 0.19983129 0.88524684 0.32076303 0.08507813 0.11475316 0.82076303 0.80016871 0.11475316 0.67923697 0.96677725 0.37590793 0.07970289 0.65731482 0.37590793 0.42029711 0.03322275 0.62409207 0.92029711 0.34268518 0.62409207 0.57970289 0.70922440 0.64377167 0.05687282 0.64700392 0.64377167 0.44312718 0.29077560 0.35622833 0.94312718 0.35299608 0.35622833 0.55687282 0.27948588 0.41372071 0.06678181 0.30679341 0.41372071 0.43321819 0.72051412 0.58627929 0.93321819 0.69320659 0.58627929 0.56678181 0.32437689 0.60364016 0.08944272 0.07198296 0.60364016 0.41055728 0.67562311 0.39635984 0.91055728 0.92801704 0.39635984 0.58944272 0.66570553 0.26290850 0.05128585 0.07138597 0.26290850 0.44871415 0.33429447 0.73709150 0.94871415 0.92861403 0.73709150 0.55128585 0.69158666 0.06751185 0.99603799 0.24090149 0.06751185 0.50396201 0.30841334 0.93248815 0.00396201 0.75909851 0.93248815 0.49603799 0.73561777 0.19595637 0.31003517 0.06842586 0.19595637 0.18996483 0.26438223 0.80404363 0.68996483 0.93157414 0.80404363 0.81003517 0.67416760 0.51388671 0.29929026 0.81194569 0.51388671 0.20070974 0.32583240 0.48611329 0.70070974 0.18805431 0.48611329 0.79929026 0.29020130 0.26721115 0.30059085 0.44258753 0.26721115 0.19940915 0.70979870 0.73278885 0.69940915 0.55741247 0.73278885 0.80059085 0.07750234 0.42472665 0.26424450 0.49777102 0.42472665 0.23575550 0.92249766 0.57527335 0.73575550 0.50222898 0.57527335 0.76424450 0.00488884 0.65881269 0.15741253 0.33629848 0.65881269 0.34258747 0.99511116 0.34118731 0.84258747 0.66370152 0.34118731 0.65741253 0.78861873 0.10302791 0.15508380 0.10835336 0.10302791 0.34491620 0.21138127 0.89697209 0.84491620 0.89164664 0.89697209 0.65508380 M6_341_700_noD2_0.02_e5_accurate 1 10.128156 0.000000 -0.120473 5.064078 3.615449 -0.060237 -4.048287 -0.000000 24.446772 Mg S O H 4 4 40 48 Direct configuration= 13 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05959542 0.88080917 0.25000000 0.94040458 0.11919083 0.75000000 0.42252195 0.89459126 0.12334657 0.68288679 0.89459126 0.37665343 0.57747805 0.10540873 0.87665343 0.31711321 0.10540873 0.62334657 0.18020804 0.19036652 0.13536023 0.62942543 0.19036652 0.36463977 0.81979196 0.80963348 0.86463977 0.37057457 0.80963348 0.63536023 0.54844334 0.87983492 0.16800398 0.57172174 0.87983492 0.33199602 0.45155666 0.12016508 0.83199602 0.42827826 0.12016508 0.66800398 0.42215509 0.98186924 0.06984425 0.59597566 0.98186924 0.43015575 0.57784491 0.01813076 0.93015575 0.40402434 0.01813076 0.56984425 0.53524819 0.52877206 0.11776577 0.93597975 0.52877206 0.38223423 0.46475181 0.47122794 0.88223423 0.06402025 0.47122794 0.61776577 0.86821482 0.43804725 0.04720842 0.69373793 0.43804725 0.45279158 0.13178518 0.56195275 0.95279158 0.30626207 0.56195275 0.54720842 0.21228137 0.64911158 0.06733146 0.13860706 0.64911158 0.43266854 0.78771863 0.35088842 0.93266854 0.86139294 0.35088842 0.56733146 0.75980838 0.10285307 0.02085292 0.13733854 0.10285307 0.47914708 0.24019162 0.89714693 0.97914708 0.86266146 0.89714693 0.52085292 0.73459700 0.29404760 0.28159116 0.97135540 0.29404760 0.21840884 0.26540300 0.70595240 0.71840884 0.02864460 0.70595240 0.78159116 0.13929595 0.48733302 0.28062899 0.37337102 0.48733302 0.21937101 0.86070405 0.51266698 0.71937101 0.62662898 0.51266698 0.78062899 0.91464396 0.88524963 0.17920916 0.20010641 0.88524963 0.32079084 0.08535604 0.11475037 0.82079084 0.79989359 0.11475037 0.67920916 0.96661444 0.37646508 0.07971354 0.65692048 0.37646508 0.42028646 0.03338556 0.62353492 0.92028646 0.34307952 0.62353492 0.57971354 0.70937039 0.64384256 0.05691398 0.64678705 0.64384256 0.44308602 0.29062961 0.35615744 0.94308602 0.35321295 0.35615744 0.55691398 0.27943619 0.41387103 0.06682898 0.30669278 0.41387103 0.43317102 0.72056381 0.58612897 0.93317102 0.69330722 0.58612897 0.56682898 0.32446516 0.60348548 0.08947603 0.07204937 0.60348548 0.41052397 0.67553484 0.39651452 0.91052397 0.92795063 0.39651452 0.58947603 0.66582164 0.26301242 0.05136327 0.07116595 0.26301242 0.44863673 0.33417836 0.73698758 0.94863673 0.92883405 0.73698758 0.55136327 0.69163705 0.06728309 0.99609624 0.24107986 0.06728309 0.50390376 0.30836295 0.93271691 0.00390376 0.75892014 0.93271691 0.49609624 0.73515551 0.19649281 0.30998441 0.06835169 0.19649281 0.19001559 0.26484449 0.80350719 0.69001559 0.93164831 0.80350719 0.80998441 0.67398125 0.51418720 0.29925396 0.81183155 0.51418720 0.20074604 0.32601875 0.48581280 0.70074604 0.18816845 0.48581280 0.79925396 0.29039941 0.26709338 0.30066476 0.44250720 0.26709338 0.19933524 0.70960059 0.73290662 0.69933524 0.55749280 0.73290662 0.80066476 0.07759125 0.42471490 0.26440801 0.49769386 0.42471490 0.23559199 0.92240875 0.57528510 0.73559199 0.50230614 0.57528510 0.76440801 0.00500704 0.65857806 0.15744484 0.33641491 0.65857806 0.34255516 0.99499296 0.34142194 0.84255516 0.66358509 0.34142194 0.65744484 0.78852758 0.10299770 0.15500282 0.10847473 0.10299770 0.34499718 0.21147242 0.89700230 0.84499718 0.89152527 0.89700230 0.65500282 M6_341_700_noD2_0.02_e5_accurate 1 10.129171 0.000000 -0.122181 5.064586 3.615477 -0.061091 -4.052738 -0.000000 24.453298 Mg S O H 4 4 40 48 Direct configuration= 14 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05971203 0.88057594 0.25000000 0.94028797 0.11942406 0.75000000 0.42250833 0.89454940 0.12335352 0.68294227 0.89454940 0.37664648 0.57749167 0.10545059 0.87664648 0.31705773 0.10545059 0.62335352 0.18022474 0.19036266 0.13537566 0.62941258 0.19036266 0.36462434 0.81977526 0.80963734 0.86462434 0.37058742 0.80963734 0.63537566 0.54847285 0.87978518 0.16802086 0.57174197 0.87978518 0.33197914 0.45152715 0.12021482 0.83197914 0.42825803 0.12021482 0.66802086 0.42213678 0.98180879 0.06984114 0.59605441 0.98180879 0.43015886 0.57786322 0.01819121 0.93015886 0.40394559 0.01819121 0.56984114 0.53529129 0.52864321 0.11773231 0.93606551 0.52864321 0.38226769 0.46470871 0.47135679 0.88226769 0.06393449 0.47135679 0.61773231 0.86814942 0.43804678 0.04721668 0.69380381 0.43804678 0.45278332 0.13185058 0.56195322 0.95278332 0.30619619 0.56195322 0.54721668 0.21239264 0.64895389 0.06731337 0.13865347 0.64895389 0.43268663 0.78760736 0.35104611 0.93268663 0.86134653 0.35104611 0.56731337 0.75995751 0.10259578 0.02084250 0.13744670 0.10259578 0.47915750 0.24004249 0.89740422 0.97915750 0.86255330 0.89740422 0.52084250 0.73470941 0.29388085 0.28159729 0.97140973 0.29388085 0.21840271 0.26529059 0.70611915 0.71840271 0.02859027 0.70611915 0.78159729 0.13929614 0.48725391 0.28056150 0.37344994 0.48725391 0.21943850 0.86070386 0.51274609 0.71943850 0.62655006 0.51274609 0.78056150 0.91480548 0.88514896 0.17921201 0.20004556 0.88514896 0.32078799 0.08519452 0.11485104 0.82078799 0.79995444 0.11485104 0.67921201 0.96667071 0.37625008 0.07971355 0.65707921 0.37625008 0.42028645 0.03332929 0.62374992 0.92028645 0.34292079 0.62374992 0.57971355 0.70936914 0.64372191 0.05689641 0.64690895 0.64372191 0.44310359 0.29063086 0.35627809 0.94310359 0.35309105 0.35627809 0.55689641 0.27942394 0.41388736 0.06680649 0.30668869 0.41388736 0.43319351 0.72057606 0.58611264 0.93319351 0.69331131 0.58611264 0.56680649 0.32439106 0.60354923 0.08944920 0.07205972 0.60354923 0.41055080 0.67560894 0.39645077 0.91055080 0.92794028 0.39645077 0.58944920 0.66575888 0.26300612 0.05134063 0.07123500 0.26300612 0.44865937 0.33424112 0.73699388 0.94865937 0.92876500 0.73699388 0.55134063 0.69162634 0.06736429 0.99606737 0.24100937 0.06736429 0.50393263 0.30837366 0.93263571 0.00393263 0.75899063 0.93263571 0.49606737 0.73536130 0.19618967 0.31001963 0.06844904 0.19618967 0.18998037 0.26463870 0.80381033 0.68998037 0.93155096 0.80381033 0.81001963 0.67402620 0.51411296 0.29927379 0.81186084 0.51411296 0.20072621 0.32597380 0.48588704 0.70072621 0.18813916 0.48588704 0.79927379 0.29031867 0.26712842 0.30062441 0.44255290 0.26712842 0.19937559 0.70968133 0.73287158 0.69937559 0.55744710 0.73287158 0.80062441 0.07755419 0.42472614 0.26432427 0.49771968 0.42472614 0.23567573 0.92244581 0.57527386 0.73567573 0.50228032 0.57527386 0.76432427 0.00492988 0.65876408 0.15744130 0.33630606 0.65876408 0.34255870 0.99507012 0.34123592 0.84255870 0.66369394 0.34123592 0.65744130 0.78851191 0.10309132 0.15502003 0.10839677 0.10309132 0.34497997 0.21148809 0.89690868 0.84497997 0.89160323 0.89690868 0.65502003 M6_341_700_noD2_0.02_e5_accurate 1 10.129708 0.000000 -0.123084 5.064854 3.615491 -0.061542 -4.055091 -0.000000 24.456749 Mg S O H 4 4 40 48 Direct configuration= 15 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05977369 0.88045263 0.25000000 0.94022631 0.11954737 0.75000000 0.42250113 0.89452727 0.12335719 0.68297160 0.89452727 0.37664281 0.57749887 0.10547272 0.87664281 0.31702840 0.10547272 0.62335719 0.18023358 0.19036062 0.13538381 0.62940579 0.19036062 0.36461619 0.81976642 0.80963938 0.86461619 0.37059421 0.80963938 0.63538381 0.54848845 0.87975888 0.16802979 0.57175267 0.87975888 0.33197021 0.45151155 0.12024112 0.83197021 0.42824733 0.12024112 0.66802979 0.42212710 0.98177684 0.06983950 0.59609605 0.98177684 0.43016050 0.57787290 0.01822316 0.93016050 0.40390395 0.01822316 0.56983950 0.53531406 0.52857508 0.11771462 0.93611086 0.52857508 0.38228538 0.46468594 0.47142492 0.88228538 0.06388914 0.47142492 0.61771462 0.86811485 0.43804653 0.04722104 0.69383864 0.43804653 0.45277896 0.13188515 0.56195347 0.95277896 0.30616136 0.56195347 0.54722104 0.21245147 0.64887052 0.06730381 0.13867801 0.64887052 0.43269619 0.78754853 0.35112948 0.93269619 0.86132199 0.35112948 0.56730381 0.76003636 0.10245975 0.02083699 0.13750388 0.10245975 0.47916301 0.23996364 0.89754025 0.97916301 0.86249612 0.89754025 0.52083699 0.73476885 0.29379269 0.28160053 0.97143846 0.29379269 0.21839947 0.26523115 0.70620731 0.71839947 0.02856154 0.70620731 0.78160053 0.13929623 0.48721209 0.28052582 0.37349168 0.48721209 0.21947418 0.86070377 0.51278791 0.71947418 0.62650832 0.51278791 0.78052582 0.91489087 0.88509574 0.17921352 0.20001339 0.88509574 0.32078648 0.08510913 0.11490426 0.82078648 0.79998661 0.11490426 0.67921352 0.96670047 0.37613640 0.07971355 0.65716313 0.37613640 0.42028645 0.03329953 0.62386360 0.92028645 0.34283687 0.62386360 0.57971355 0.70936848 0.64365811 0.05688712 0.64697341 0.64365811 0.44311288 0.29063152 0.35634189 0.94311288 0.35302659 0.35634189 0.55688712 0.27941746 0.41389600 0.06679461 0.30668654 0.41389600 0.43320539 0.72058254 0.58610400 0.93320539 0.69331346 0.58610400 0.56679461 0.32435188 0.60358293 0.08943503 0.07206519 0.60358293 0.41056497 0.67564812 0.39641707 0.91056497 0.92793481 0.39641707 0.58943503 0.66572570 0.26300279 0.05132865 0.07127151 0.26300279 0.44867135 0.33427430 0.73699721 0.94867135 0.92872849 0.73699721 0.55132865 0.69162067 0.06740722 0.99605212 0.24097211 0.06740722 0.50394788 0.30837933 0.93259278 0.00394788 0.75902789 0.93259278 0.49605212 0.73547010 0.19602940 0.31003824 0.06850050 0.19602940 0.18996176 0.26452990 0.80397060 0.68996176 0.93149950 0.80397060 0.81003824 0.67404997 0.51407371 0.29928428 0.81187632 0.51407371 0.20071572 0.32595003 0.48592629 0.70071572 0.18812368 0.48592629 0.79928428 0.29027598 0.26714694 0.30060309 0.44257707 0.26714694 0.19939691 0.70972402 0.73285306 0.69939691 0.55742293 0.73285306 0.80060309 0.07753458 0.42473209 0.26428001 0.49773334 0.42473209 0.23571999 0.92246542 0.57526791 0.73571999 0.50226666 0.57526791 0.76428001 0.00488908 0.65886242 0.15743943 0.33624851 0.65886242 0.34256057 0.99511092 0.34113758 0.84256057 0.66375149 0.34113758 0.65743943 0.78850362 0.10314082 0.15502912 0.10835556 0.10314082 0.34497088 0.21149638 0.89685918 0.84497088 0.89164444 0.89685918 0.65502912 M6_341_700_noD2_0.02_e5_accurate 1 10.130062 0.000000 -0.124130 5.065031 3.615245 -0.062065 -4.057686 -0.000000 24.462775 Mg S O H 4 4 40 48 Direct configuration= 16 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05988757 0.88022488 0.25000000 0.94011243 0.11977512 0.75000000 0.42254699 0.89444618 0.12334986 0.68300683 0.89444618 0.37665014 0.57745301 0.10555381 0.87665014 0.31699317 0.10555381 0.62334986 0.18033081 0.19023606 0.13539757 0.62943312 0.19023606 0.36460243 0.81966919 0.80976394 0.86460243 0.37056688 0.80976394 0.63539757 0.54843759 0.87977430 0.16804130 0.57178811 0.87977430 0.33195870 0.45156241 0.12022570 0.83195870 0.42821189 0.12022570 0.66804130 0.42209522 0.98174906 0.06983419 0.59615571 0.98174906 0.43016581 0.57790478 0.01825094 0.93016581 0.40384429 0.01825094 0.56983419 0.53531743 0.52851985 0.11770348 0.93616272 0.52851985 0.38229652 0.46468257 0.47148015 0.88229652 0.06383728 0.47148015 0.61770348 0.86811411 0.43797593 0.04723085 0.69390998 0.43797593 0.45276915 0.13188589 0.56202407 0.95276915 0.30609002 0.56202407 0.54723085 0.21250563 0.64877626 0.06727909 0.13871811 0.64877626 0.43272091 0.78749437 0.35122374 0.93272091 0.86128189 0.35122374 0.56727909 0.76007400 0.10235895 0.02083406 0.13756704 0.10235895 0.47916594 0.23992600 0.89764105 0.97916594 0.86243296 0.89764105 0.52083406 0.73492865 0.29356540 0.28162338 0.97150595 0.29356540 0.21837662 0.26507135 0.70643460 0.71837662 0.02849405 0.70643460 0.78162338 0.13929306 0.48713138 0.28047701 0.37357555 0.48713138 0.21952299 0.86070694 0.51286862 0.71952299 0.62642445 0.51286862 0.78047701 0.91491889 0.88518996 0.17920158 0.19989115 0.88518996 0.32079842 0.08508111 0.11481004 0.82079842 0.80010885 0.11481004 0.67920158 0.96669203 0.37603363 0.07971410 0.65727434 0.37603363 0.42028590 0.03330797 0.62396637 0.92028590 0.34272566 0.62396637 0.57971410 0.70935739 0.64356996 0.05688276 0.64707265 0.64356996 0.44311724 0.29064261 0.35643004 0.94311724 0.35292735 0.35643004 0.55688276 0.27940755 0.41390057 0.06677671 0.30669189 0.41390057 0.43322329 0.72059245 0.58609943 0.93322329 0.69330811 0.58609943 0.56677671 0.32436857 0.60355916 0.08942084 0.07207228 0.60355916 0.41057916 0.67563143 0.39644084 0.91057916 0.92792772 0.39644084 0.58942084 0.66575725 0.26289823 0.05129755 0.07134451 0.26289823 0.44870245 0.33424275 0.73710177 0.94870245 0.92865549 0.73710177 0.55129755 0.69163041 0.06743105 0.99601936 0.24093854 0.06743105 0.50398064 0.30836959 0.93256895 0.00398064 0.75906146 0.93256895 0.49601936 0.73564316 0.19580213 0.31005125 0.06855471 0.19580213 0.18994875 0.26435684 0.80419787 0.68994875 0.93144529 0.80419787 0.81005125 0.67407097 0.51401134 0.29929882 0.81191768 0.51401134 0.20070118 0.32592903 0.48598866 0.70070118 0.18808232 0.48598866 0.79929882 0.29022684 0.26713635 0.30056230 0.44263680 0.26713635 0.19943770 0.70977316 0.73286365 0.69943770 0.55736320 0.73286365 0.80056230 0.07750606 0.42472848 0.26419754 0.49776547 0.42472848 0.23580246 0.92249394 0.57527152 0.73580246 0.50223453 0.57527152 0.76419754 0.00486375 0.65894855 0.15743534 0.33618771 0.65894855 0.34256466 0.99513625 0.34105145 0.84256466 0.66381229 0.34105145 0.65743534 0.78849798 0.10319283 0.15503826 0.10830919 0.10319283 0.34496174 0.21150202 0.89680717 0.84496174 0.89169081 0.89680717 0.65503826 M6_341_700_noD2_0.02_e5_accurate 1 10.131124 0.000000 -0.127270 5.065562 3.614505 -0.063635 -4.065470 -0.000000 24.480855 Mg S O H 4 4 40 48 Direct configuration= 17 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06022922 0.87954158 0.25000000 0.93977078 0.12045842 0.75000000 0.42268456 0.89420287 0.12332785 0.68311256 0.89420287 0.37667215 0.57731544 0.10579712 0.87667215 0.31688744 0.10579712 0.62332785 0.18062253 0.18986234 0.13543883 0.62951512 0.18986234 0.36456117 0.81937747 0.81013766 0.86456117 0.37048488 0.81013766 0.63543883 0.54828499 0.87982057 0.16807584 0.57189443 0.87982057 0.33192416 0.45171501 0.12017943 0.83192416 0.42810557 0.12017943 0.66807584 0.42199956 0.98166574 0.06981829 0.59633469 0.98166574 0.43018171 0.57800044 0.01833426 0.93018171 0.40366531 0.01833426 0.56981829 0.53532752 0.52835415 0.11767007 0.93631833 0.52835415 0.38232993 0.46467248 0.47164585 0.88232993 0.06368167 0.47164585 0.61767007 0.86811190 0.43776411 0.04726023 0.69412400 0.43776411 0.45273977 0.13188810 0.56223589 0.95273977 0.30587600 0.56223589 0.54726023 0.21266809 0.64849346 0.06720497 0.13883845 0.64849346 0.43279503 0.78733191 0.35150654 0.93279503 0.86116155 0.35150654 0.56720497 0.76018694 0.10205651 0.02082526 0.13775653 0.10205651 0.47917474 0.23981306 0.89794349 0.97917474 0.86224347 0.89794349 0.52082526 0.73540807 0.29288349 0.28169190 0.97170844 0.29288349 0.21830810 0.26459193 0.70711651 0.71830810 0.02829156 0.70711651 0.78169190 0.13928355 0.48688924 0.28033061 0.37382721 0.48688924 0.21966939 0.86071645 0.51311076 0.71966939 0.62617279 0.51311076 0.78033061 0.91500296 0.88547263 0.17916578 0.19952441 0.88547263 0.32083422 0.08499704 0.11452737 0.82083422 0.80047559 0.11452737 0.67916578 0.96666674 0.37572530 0.07971575 0.65760796 0.37572530 0.42028425 0.03333326 0.62427470 0.92028425 0.34239204 0.62427470 0.57971575 0.70932414 0.64330548 0.05686967 0.64737038 0.64330548 0.44313033 0.29067586 0.35669452 0.94313033 0.35262962 0.35669452 0.55686967 0.27937778 0.41391427 0.06672305 0.30670795 0.41391427 0.43327695 0.72062222 0.58608573 0.93327695 0.69329205 0.58608573 0.56672305 0.32441861 0.60348783 0.08937831 0.07209357 0.60348783 0.41062169 0.67558139 0.39651217 0.91062169 0.92790643 0.39651217 0.58937831 0.66585190 0.26258456 0.05120424 0.07156354 0.26258456 0.44879576 0.33414810 0.73741544 0.94879576 0.92843646 0.73741544 0.55120424 0.69165961 0.06750252 0.99592111 0.24083786 0.06750252 0.50407889 0.30834039 0.93249748 0.00407889 0.75916214 0.93249748 0.49592111 0.73616235 0.19512029 0.31009026 0.06871735 0.19512029 0.18990974 0.26383765 0.80487971 0.68990974 0.93128265 0.80487971 0.81009026 0.67413400 0.51382423 0.29934245 0.81204178 0.51382423 0.20065755 0.32586600 0.48617577 0.70065755 0.18795822 0.48617577 0.79934245 0.29007942 0.26710458 0.30043995 0.44281600 0.26710458 0.19956005 0.70992058 0.73289542 0.69956005 0.55718400 0.73289542 0.80043995 0.07742045 0.42471768 0.26395016 0.49786189 0.42471768 0.23604984 0.92257955 0.57528232 0.73604984 0.50213811 0.57528232 0.76395016 0.00478774 0.65920696 0.15742308 0.33600531 0.65920696 0.34257692 0.99521226 0.34079304 0.84257692 0.66399469 0.34079304 0.65742308 0.78848107 0.10334886 0.15506569 0.10817007 0.10334886 0.34493431 0.21151893 0.89665114 0.84493431 0.89182993 0.89665114 0.65506569 M6_341_700_noD2_0.02_e5_accurate 1 10.131413 0.000000 -0.127985 5.065707 3.614356 -0.063992 -4.067248 -0.000000 24.486105 Mg S O H 4 4 40 48 Direct configuration= 18 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06030895 0.87938210 0.25000000 0.93969105 0.12061790 0.75000000 0.42271370 0.89414770 0.12332248 0.68313859 0.89414770 0.37667752 0.57728630 0.10585229 0.87667752 0.31686141 0.10585229 0.62332248 0.18068412 0.18977077 0.13544356 0.62954511 0.18977077 0.36455644 0.81931588 0.81022923 0.86455644 0.37045489 0.81022923 0.63544356 0.54825419 0.87981374 0.16807710 0.57193206 0.87981374 0.33192290 0.45174581 0.12018626 0.83192290 0.42806794 0.12018626 0.66807710 0.42198496 0.98162678 0.06982319 0.59638825 0.98162678 0.43017681 0.57801504 0.01837322 0.93017681 0.40361175 0.01837322 0.56982319 0.53533638 0.52830777 0.11766568 0.93635585 0.52830777 0.38233432 0.46466362 0.47169223 0.88233432 0.06364415 0.47169223 0.61766568 0.86811672 0.43767791 0.04726036 0.69420538 0.43767791 0.45273964 0.13188328 0.56232209 0.95273964 0.30579462 0.56232209 0.54726036 0.21267665 0.64851364 0.06717971 0.13880971 0.64851364 0.43282029 0.78732335 0.35148636 0.93282029 0.86119029 0.35148636 0.56717971 0.76024041 0.10192466 0.02080587 0.13783492 0.10192466 0.47919413 0.23975959 0.89807534 0.97919413 0.86216508 0.89807534 0.52080587 0.73553968 0.29271896 0.28171931 0.97174137 0.29271896 0.21828069 0.26446032 0.70728104 0.71828069 0.02825863 0.70728104 0.78171931 0.13924842 0.48686465 0.28028774 0.37388692 0.48686465 0.21971226 0.86075158 0.51313535 0.71971226 0.62611308 0.51313535 0.78028774 0.91505661 0.88548826 0.17916108 0.19945513 0.88548826 0.32083892 0.08494339 0.11451174 0.82083892 0.80054487 0.11451174 0.67916108 0.96665880 0.37566093 0.07972655 0.65768027 0.37566093 0.42027345 0.03334120 0.62433907 0.92027345 0.34231973 0.62433907 0.57972655 0.70930573 0.64324448 0.05687182 0.64744979 0.64324448 0.44312818 0.29069427 0.35675552 0.94312818 0.35255021 0.35675552 0.55687182 0.27939502 0.41383631 0.06670885 0.30676867 0.41383631 0.43329115 0.72060498 0.58616369 0.93329115 0.69323133 0.58616369 0.56670885 0.32446668 0.60342430 0.08936816 0.07210903 0.60342430 0.41063184 0.67553332 0.39657570 0.91063184 0.92789097 0.39657570 0.58936816 0.66586303 0.26253515 0.05118877 0.07160182 0.26253515 0.44881123 0.33413697 0.73746485 0.94881123 0.92839818 0.73746485 0.55118877 0.69167340 0.06750871 0.99589078 0.24081789 0.06750871 0.50410922 0.30832660 0.93249129 0.00410922 0.75918211 0.93249129 0.49589078 0.73631848 0.19491596 0.31009701 0.06876556 0.19491596 0.18990299 0.26368152 0.80508404 0.68990299 0.93123444 0.80508404 0.81009701 0.67416471 0.51372925 0.29935168 0.81210604 0.51372925 0.20064832 0.32583529 0.48627075 0.70064832 0.18789396 0.48627075 0.79935168 0.29007272 0.26702647 0.30040498 0.44290079 0.26702647 0.19959502 0.70992728 0.73297353 0.69959502 0.55709921 0.73297353 0.80040498 0.07740822 0.42468453 0.26387564 0.49790726 0.42468453 0.23612436 0.92259178 0.57531547 0.73612436 0.50209274 0.57531547 0.76387564 0.00478171 0.65925456 0.15741961 0.33596374 0.65925456 0.34258039 0.99521829 0.34074544 0.84258039 0.66403626 0.34074544 0.65741961 0.78841575 0.10349510 0.15505916 0.10808915 0.10349510 0.34494084 0.21158425 0.89650490 0.84494084 0.89191085 0.89650490 0.65505916 M6_341_700_noD2_0.02_e5_accurate 1 10.132045 0.000000 -0.129543 5.066023 3.614032 -0.064772 -4.071125 -0.000000 24.497552 Mg S O H 4 4 40 48 Direct configuration= 19 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06048282 0.87903436 0.25000000 0.93951718 0.12096564 0.75000000 0.42277725 0.89402739 0.12331079 0.68319536 0.89402739 0.37668921 0.57722275 0.10597260 0.87668921 0.31680464 0.10597260 0.62331079 0.18081842 0.18957108 0.13545389 0.62961049 0.18957108 0.36454611 0.81918158 0.81042892 0.86454611 0.37038951 0.81042892 0.63545389 0.54818704 0.87979886 0.16807985 0.57201411 0.87979886 0.33192015 0.45181296 0.12020114 0.83192015 0.42798589 0.12020114 0.66807985 0.42195313 0.98154183 0.06983386 0.59650503 0.98154183 0.43016614 0.57804687 0.01845817 0.93016614 0.40349497 0.01845817 0.56983386 0.53535569 0.52820663 0.11765609 0.93643768 0.52820663 0.38234391 0.46464431 0.47179337 0.88234391 0.06356232 0.47179337 0.61765609 0.86812725 0.43748994 0.04726063 0.69438282 0.43748994 0.45273937 0.13187275 0.56251006 0.95273937 0.30561718 0.56251006 0.54726063 0.21269529 0.64855765 0.06712464 0.13874706 0.64855765 0.43287536 0.78730471 0.35144235 0.93287536 0.86125294 0.35144235 0.56712464 0.76035699 0.10163714 0.02076359 0.13800587 0.10163714 0.47923641 0.23964301 0.89836286 0.97923641 0.86199413 0.89836286 0.52076359 0.73582665 0.29236018 0.28177906 0.97181317 0.29236018 0.21822094 0.26417335 0.70763982 0.71822094 0.02818683 0.70763982 0.78177906 0.13917183 0.48681102 0.28019427 0.37401713 0.48681102 0.21980573 0.86082817 0.51318898 0.71980573 0.62598287 0.51318898 0.78019427 0.91517360 0.88552234 0.17915083 0.19930407 0.88552234 0.32084917 0.08482640 0.11447766 0.82084917 0.80069593 0.11447766 0.67915083 0.96664148 0.37552058 0.07975007 0.65783794 0.37552058 0.42024993 0.03335852 0.62447942 0.92024993 0.34216206 0.62447942 0.57975007 0.70926558 0.64311148 0.05687651 0.64762295 0.64311148 0.44312349 0.29073442 0.35688852 0.94312349 0.35237705 0.35688852 0.55687651 0.27943260 0.41366632 0.06667790 0.30690109 0.41366632 0.43332210 0.72056740 0.58633368 0.93332210 0.69309891 0.58633368 0.56667790 0.32457150 0.60328575 0.08934605 0.07214276 0.60328575 0.41065395 0.67542850 0.39671425 0.91065395 0.92785724 0.39671425 0.58934605 0.66588729 0.26242741 0.05115504 0.07168529 0.26242741 0.44884496 0.33411271 0.73757259 0.94884496 0.92831471 0.73757259 0.55115504 0.69170345 0.06752221 0.99582467 0.24077435 0.06752221 0.50417533 0.30829655 0.93247779 0.00417533 0.75922565 0.93247779 0.49582467 0.73665893 0.19447039 0.31011174 0.06887069 0.19447039 0.18988826 0.26334107 0.80552961 0.68988826 0.93112931 0.80552961 0.81011174 0.67423169 0.51352214 0.29937180 0.81224617 0.51352214 0.20062820 0.32576831 0.48647786 0.70062820 0.18775383 0.48647786 0.79937180 0.29005812 0.26685616 0.30032874 0.44308570 0.26685616 0.19967126 0.70994188 0.73314384 0.69967126 0.55691430 0.73314384 0.80032874 0.07738154 0.42461224 0.26371317 0.49800623 0.42461224 0.23628683 0.92261846 0.57538776 0.73628683 0.50199377 0.57538776 0.76371317 0.00476856 0.65935838 0.15741204 0.33587307 0.65935838 0.34258796 0.99523144 0.34064162 0.84258796 0.66412693 0.34064162 0.65741204 0.78827332 0.10381398 0.15504494 0.10791270 0.10381398 0.34495506 0.21172668 0.89618602 0.84495506 0.89208730 0.89618602 0.65504494 M6_341_700_noD2_0.02_e5_accurate 1 10.132351 0.000000 -0.130118 5.066175 3.613790 -0.065059 -4.072577 -0.000000 24.502254 Mg S O H 4 4 40 48 Direct configuration= 20 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06052263 0.87895476 0.25000000 0.93947737 0.12104524 0.75000000 0.42275630 0.89402063 0.12331790 0.68322307 0.89402063 0.37668210 0.57724370 0.10597936 0.87668210 0.31677693 0.10597936 0.62331790 0.18081450 0.18953924 0.13544436 0.62964626 0.18953924 0.36455564 0.81918550 0.81046076 0.86455564 0.37035374 0.81046076 0.63544436 0.54820621 0.87974340 0.16806817 0.57205039 0.87974340 0.33193183 0.45179379 0.12025660 0.83193183 0.42794961 0.12025660 0.66806817 0.42196791 0.98148223 0.06985086 0.59654985 0.98148223 0.43014914 0.57803209 0.01851777 0.93014914 0.40345015 0.01851777 0.56985086 0.53539796 0.52811778 0.11765550 0.93648427 0.52811778 0.38234450 0.46460204 0.47188222 0.88234450 0.06351573 0.47188222 0.61765550 0.86812236 0.43742470 0.04726839 0.69445295 0.43742470 0.45273161 0.13187764 0.56257530 0.95273161 0.30554705 0.56257530 0.54726839 0.21275430 0.64848224 0.06710162 0.13876346 0.64848224 0.43289838 0.78724570 0.35151776 0.93289838 0.86123654 0.35151776 0.56710162 0.76039561 0.10155780 0.02074800 0.13804658 0.10155780 0.47925200 0.23960439 0.89844220 0.97925200 0.86195342 0.89844220 0.52074800 0.73596167 0.29219857 0.28180140 0.97183976 0.29219857 0.21819860 0.26403833 0.70780143 0.71819860 0.02816024 0.70780143 0.78180140 0.13915673 0.48673964 0.28015562 0.37410362 0.48673964 0.21984438 0.86084327 0.51326036 0.71984438 0.62589638 0.51326036 0.78015562 0.91517112 0.88561467 0.17913535 0.19921421 0.88561467 0.32086465 0.08482888 0.11438533 0.82086465 0.80078579 0.11438533 0.67913535 0.96660544 0.37549510 0.07976339 0.65789946 0.37549510 0.42023661 0.03339456 0.62450490 0.92023661 0.34210054 0.62450490 0.57976339 0.70927551 0.64301182 0.05688276 0.64771266 0.64301182 0.44311724 0.29072449 0.35698818 0.94311724 0.35228734 0.35698818 0.55688276 0.27943033 0.41366017 0.06666446 0.30690950 0.41366017 0.43333554 0.72056967 0.58633983 0.93333554 0.69309050 0.58633983 0.56666446 0.32463219 0.60318216 0.08933050 0.07218566 0.60318216 0.41066950 0.67536781 0.39681784 0.91066950 0.92781434 0.39681784 0.58933050 0.66593952 0.26231792 0.05113304 0.07174256 0.26231792 0.44886696 0.33406048 0.73768208 0.94886696 0.92825744 0.73768208 0.55113304 0.69170563 0.06750466 0.99578504 0.24078971 0.06750466 0.50421496 0.30829437 0.93249534 0.00421496 0.75921029 0.93249534 0.49578504 0.73683788 0.19421027 0.31012309 0.06895185 0.19421027 0.18987691 0.26316212 0.80578973 0.68987691 0.93104815 0.80578973 0.81012309 0.67427150 0.51342373 0.29938394 0.81230477 0.51342373 0.20061606 0.32572850 0.48657627 0.70061606 0.18769523 0.48657627 0.79938394 0.29003703 0.26676588 0.30028381 0.44319708 0.26676588 0.19971619 0.70996297 0.73323412 0.69971619 0.55680292 0.73323412 0.80028381 0.07739463 0.42452538 0.26363175 0.49808001 0.42452538 0.23636825 0.92260537 0.57547462 0.73636825 0.50191999 0.57547462 0.76363175 0.00478874 0.65936166 0.15740781 0.33584961 0.65936166 0.34259219 0.99521126 0.34063834 0.84259219 0.66415039 0.34063834 0.65740781 0.78821402 0.10395216 0.15503656 0.10783383 0.10395216 0.34496344 0.21178598 0.89604784 0.84496344 0.89216617 0.89604784 0.65503656 M6_341_700_noD2_0.02_e5_accurate 1 10.133267 -0.000000 -0.131842 5.066633 3.613063 -0.065921 -4.076933 0.000000 24.516361 Mg S O H 4 4 40 48 Direct configuration= 21 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06064204 0.87871594 0.25000000 0.93935796 0.12128406 0.75000000 0.42269348 0.89400034 0.12333925 0.68330618 0.89400034 0.37666075 0.57730652 0.10599965 0.87666075 0.31669382 0.10599965 0.62333925 0.18080272 0.18944370 0.13541578 0.62975357 0.18944370 0.36458422 0.81919728 0.81055630 0.86458422 0.37024643 0.81055630 0.63541578 0.54826371 0.87957702 0.16803313 0.57215927 0.87957702 0.33196687 0.45173629 0.12042298 0.83196687 0.42784073 0.12042298 0.66803313 0.42201225 0.98130344 0.06990184 0.59668430 0.98130344 0.43009816 0.57798775 0.01869656 0.93009816 0.40331570 0.01869656 0.56990184 0.53552475 0.52785120 0.11765373 0.93662405 0.52785120 0.38234627 0.46447525 0.47214880 0.88234627 0.06337595 0.47214880 0.61765373 0.86810772 0.43722894 0.04729165 0.69466335 0.43722894 0.45270835 0.13189228 0.56277106 0.95270835 0.30533665 0.56277106 0.54729165 0.21293133 0.64825599 0.06703258 0.13881269 0.64825599 0.43296742 0.78706867 0.35174401 0.93296742 0.86118731 0.35174401 0.56703258 0.76051149 0.10131978 0.02070122 0.13816872 0.10131978 0.47929878 0.23948851 0.89868022 0.97929878 0.86183128 0.89868022 0.52070122 0.73636675 0.29171373 0.28186843 0.97191952 0.29171373 0.21813157 0.26363325 0.70828627 0.71813157 0.02808048 0.70828627 0.78186843 0.13911141 0.48652549 0.28003968 0.37436309 0.48652549 0.21996032 0.86088859 0.51347451 0.71996032 0.62563691 0.51347451 0.78003968 0.91516367 0.88589170 0.17908895 0.19894462 0.88589170 0.32091105 0.08483633 0.11410830 0.82091105 0.80105538 0.11410830 0.67908895 0.96649732 0.37541866 0.07980334 0.65808402 0.37541866 0.42019666 0.03350268 0.62458134 0.92019666 0.34191598 0.62458134 0.57980334 0.70930534 0.64271285 0.05690149 0.64798181 0.64271285 0.44309851 0.29069466 0.35728715 0.94309851 0.35201819 0.35728715 0.55690149 0.27942353 0.41364174 0.06662417 0.30693472 0.41364174 0.43337583 0.72057647 0.58635826 0.93337583 0.69306528 0.58635826 0.56662417 0.32481429 0.60287136 0.08928388 0.07231435 0.60287136 0.41071612 0.67518571 0.39712864 0.91071612 0.92768565 0.39712864 0.58928388 0.66609619 0.26198943 0.05106705 0.07191438 0.26198943 0.44893295 0.33390381 0.73801057 0.94893295 0.92808562 0.73801057 0.55106705 0.69171218 0.06745202 0.99566618 0.24083580 0.06745202 0.50433382 0.30828782 0.93254798 0.00433382 0.75916420 0.93254798 0.49566618 0.73737477 0.19342988 0.31015715 0.06919535 0.19342988 0.18984285 0.26262523 0.80657012 0.68984285 0.93080465 0.80657012 0.81015715 0.67439093 0.51312847 0.29942033 0.81248059 0.51312847 0.20057967 0.32560907 0.48687153 0.70057967 0.18751941 0.48687153 0.79942033 0.28997376 0.26649500 0.30014905 0.44353123 0.26649500 0.19985095 0.71002624 0.73350500 0.69985095 0.55646877 0.73350500 0.80014905 0.07743389 0.42426476 0.26338754 0.49830137 0.42426476 0.23661246 0.92256611 0.57573524 0.73661246 0.50169863 0.57573524 0.76338754 0.00484927 0.65937150 0.15739513 0.33577923 0.65937150 0.34260487 0.99515073 0.34062850 0.84260487 0.66422077 0.34062850 0.65739513 0.78803609 0.10436672 0.15501140 0.10759719 0.10436672 0.34498860 0.21196391 0.89563328 0.84498860 0.89240281 0.89563328 0.65501140 M6_341_700_noD2_0.02_e5_accurate 1 10.135099 -0.000000 -0.135291 5.067549 3.611609 -0.067645 -4.085646 0.000000 24.544573 Mg S O H 4 4 40 48 Direct configuration= 22 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06088091 0.87823820 0.25000000 0.93911909 0.12176180 0.75000000 0.42256787 0.89395975 0.12338189 0.68347239 0.89395975 0.37661811 0.57743213 0.10604024 0.87661811 0.31652761 0.10604024 0.62338189 0.18077919 0.18925259 0.13535865 0.62996821 0.18925259 0.36464135 0.81922081 0.81074741 0.86464135 0.37003179 0.81074741 0.63535865 0.54837875 0.87924420 0.16796309 0.57237705 0.87924420 0.33203691 0.45162125 0.12075580 0.83203691 0.42762295 0.12075580 0.66796309 0.42210100 0.98094579 0.07000375 0.59695320 0.98094579 0.42999625 0.57789900 0.01905421 0.92999625 0.40304680 0.01905421 0.57000375 0.53577839 0.52731793 0.11765019 0.93690368 0.52731793 0.38234981 0.46422161 0.47268207 0.88234981 0.06309632 0.47268207 0.61765019 0.86807850 0.43683735 0.04733812 0.69508416 0.43683735 0.45266188 0.13192150 0.56316265 0.95266188 0.30491584 0.56316265 0.54733812 0.21328538 0.64780339 0.06689459 0.13891122 0.64780339 0.43310541 0.78671462 0.35219661 0.93310541 0.86108878 0.35219661 0.56689459 0.76074327 0.10084365 0.02060773 0.13841308 0.10084365 0.47939227 0.23925673 0.89915635 0.97939227 0.86158692 0.89915635 0.52060773 0.73717701 0.29074383 0.28200244 0.97207915 0.29074383 0.21799756 0.26282299 0.70925617 0.71799756 0.02792085 0.70925617 0.78200244 0.13902080 0.48609710 0.27980792 0.37488209 0.48609710 0.22019208 0.86097920 0.51390290 0.72019208 0.62511791 0.51390290 0.77980792 0.91514869 0.88644587 0.17899620 0.19840544 0.88644587 0.32100380 0.08485131 0.11355413 0.82100380 0.80159456 0.11355413 0.67899620 0.96628113 0.37526574 0.07988318 0.65845313 0.37526574 0.42011682 0.03371887 0.62473426 0.92011682 0.34154687 0.62473426 0.57988318 0.70936506 0.64211478 0.05693892 0.64852016 0.64211478 0.44306108 0.29063494 0.35788522 0.94306108 0.35147984 0.35788522 0.55693892 0.27940993 0.41360488 0.06654364 0.30698520 0.41360488 0.43345636 0.72059007 0.58639512 0.93345636 0.69301480 0.58639512 0.56654364 0.32517853 0.60224964 0.08919070 0.07257184 0.60224964 0.41080930 0.67482147 0.39775036 0.91080930 0.92742816 0.39775036 0.58919070 0.66640959 0.26133231 0.05093515 0.07225810 0.26133231 0.44906485 0.33359041 0.73866769 0.94906485 0.92774190 0.73866769 0.55093515 0.69172524 0.06734672 0.99542859 0.24092804 0.06734672 0.50457141 0.30827476 0.93265328 0.00457141 0.75907196 0.93265328 0.49542859 0.73844871 0.19186877 0.31022524 0.06968252 0.19186877 0.18977476 0.26155129 0.80813123 0.68977476 0.93031748 0.80813123 0.81022524 0.67462989 0.51253784 0.29949308 0.81283227 0.51253784 0.20050692 0.32537011 0.48746216 0.70050692 0.18716773 0.48746216 0.79949308 0.28984724 0.26595314 0.29987965 0.44419960 0.26595314 0.20012035 0.71015276 0.73404686 0.70012035 0.55580040 0.73404686 0.79987965 0.07751237 0.42374341 0.26289938 0.49874423 0.42374341 0.23710062 0.92248763 0.57625659 0.73710062 0.50125577 0.57625659 0.76289938 0.00497034 0.65939119 0.15736980 0.33563849 0.65939119 0.34263020 0.99502966 0.34060881 0.84263020 0.66436151 0.34060881 0.65736980 0.78768014 0.10519602 0.15496113 0.10712385 0.10519602 0.34503887 0.21231986 0.89480398 0.84503887 0.89287615 0.89480398 0.65496113 M6_341_700_noD2_0.02_e5_accurate 1 10.133965 -0.000000 -0.133157 5.066983 3.612509 -0.066578 -4.080254 0.000000 24.527114 Mg S O H 4 4 40 48 Direct configuration= 23 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06073302 0.87853397 0.25000000 0.93926698 0.12146603 0.75000000 0.42264558 0.89398488 0.12335554 0.68336954 0.89398488 0.37664446 0.57735442 0.10601511 0.87664446 0.31663046 0.10601511 0.62335554 0.18079374 0.18937091 0.13539398 0.62983535 0.18937091 0.36460602 0.81920626 0.81062909 0.86460602 0.37016465 0.81062909 0.63539398 0.54830753 0.87945025 0.16800639 0.57224222 0.87945025 0.33199361 0.45169247 0.12054975 0.83199361 0.42775778 0.12054975 0.66800639 0.42204600 0.98116721 0.06994076 0.59678677 0.98116721 0.43005924 0.57795400 0.01883279 0.93005924 0.40321323 0.01883279 0.56994076 0.53562136 0.52764808 0.11765238 0.93673057 0.52764808 0.38234762 0.46437864 0.47235192 0.88234762 0.06326943 0.47235192 0.61765238 0.86809651 0.43707979 0.04730941 0.69482372 0.43707979 0.45269059 0.13190349 0.56292021 0.95269059 0.30517628 0.56292021 0.54730941 0.21306626 0.64808360 0.06697988 0.13885014 0.64808360 0.43302012 0.78693374 0.35191640 0.93302012 0.86114986 0.35191640 0.56697988 0.76059979 0.10113843 0.02066552 0.13826177 0.10113843 0.47933448 0.23940021 0.89886157 0.97933448 0.86173823 0.89886157 0.52066552 0.73667545 0.29134430 0.28191958 0.97198025 0.29134430 0.21808042 0.26332455 0.70865570 0.71808042 0.02801975 0.70865570 0.78191958 0.13907686 0.48636232 0.27995121 0.37456081 0.48636232 0.22004879 0.86092314 0.51363768 0.72004879 0.62543919 0.51363768 0.77995121 0.91515807 0.88610278 0.17905351 0.19873914 0.88610278 0.32094649 0.08484193 0.11389722 0.82094649 0.80126086 0.11389722 0.67905351 0.96641486 0.37536041 0.07983386 0.65822473 0.37536041 0.42016614 0.03358514 0.62463959 0.92016614 0.34177527 0.62463959 0.57983386 0.70932800 0.64248505 0.05691580 0.64818695 0.64248505 0.44308420 0.29067200 0.35751495 0.94308420 0.35181305 0.35751495 0.55691580 0.27941836 0.41362770 0.06659342 0.30695394 0.41362770 0.43340658 0.72058164 0.58637230 0.93340658 0.69304606 0.58637230 0.56659342 0.32495307 0.60263455 0.08924830 0.07241239 0.60263455 0.41075170 0.67504693 0.39736545 0.91075170 0.92758761 0.39736545 0.58924830 0.66621559 0.26173914 0.05101669 0.07204527 0.26173914 0.44898331 0.33378441 0.73826086 0.94898331 0.92795473 0.73826086 0.55101669 0.69171720 0.06741191 0.99557546 0.24087089 0.06741191 0.50442454 0.30828280 0.93258809 0.00442454 0.75912911 0.93258809 0.49557546 0.73778391 0.19283526 0.31018312 0.06938083 0.19283526 0.18981688 0.26221609 0.80716474 0.68981688 0.93061917 0.80716474 0.81018312 0.67448191 0.51290350 0.29944812 0.81261458 0.51290350 0.20055188 0.32551809 0.48709650 0.70055188 0.18738542 0.48709650 0.79944812 0.28992551 0.26628861 0.30004621 0.44378587 0.26628861 0.19995379 0.71007449 0.73371139 0.69995379 0.55621413 0.73371139 0.80004621 0.07746384 0.42406618 0.26320115 0.49846999 0.42406618 0.23679885 0.92253616 0.57593382 0.73679885 0.50153001 0.57593382 0.76320115 0.00489544 0.65937900 0.15738545 0.33572558 0.65937900 0.34261455 0.99510456 0.34062100 0.84261455 0.66427442 0.34062100 0.65738545 0.78790054 0.10468260 0.15499220 0.10741687 0.10468260 0.34500780 0.21209946 0.89531740 0.84500780 0.89258313 0.89531740 0.65499220 M6_341_700_noD2_0.02_e5_accurate 1 10.134141 -0.000000 -0.133602 5.067070 3.612338 -0.066801 -4.081364 0.000000 24.530113 Mg S O H 4 4 40 48 Direct configuration= 24 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06074712 0.87850577 0.25000000 0.93925288 0.12149423 0.75000000 0.42265929 0.89393340 0.12335550 0.68340731 0.89393340 0.37664450 0.57734071 0.10606659 0.87664450 0.31659269 0.10606659 0.62335550 0.18075500 0.18938811 0.13538747 0.62985688 0.18938811 0.36461253 0.81924500 0.81061189 0.86461253 0.37014312 0.81061189 0.63538747 0.54832965 0.87941204 0.16799935 0.57225830 0.87941204 0.33200065 0.45167035 0.12058796 0.83200065 0.42774170 0.12058796 0.66799935 0.42205538 0.98112906 0.06995548 0.59681556 0.98112906 0.43004452 0.57794462 0.01887094 0.93004452 0.40318444 0.01887094 0.56995548 0.53564867 0.52759235 0.11765408 0.93675898 0.52759235 0.38234592 0.46435133 0.47240765 0.88234592 0.06324102 0.47240765 0.61765408 0.86810514 0.43702958 0.04731979 0.69486529 0.43702958 0.45268021 0.13189486 0.56297042 0.95268021 0.30513471 0.56297042 0.54731979 0.21311695 0.64801926 0.06696486 0.13886379 0.64801926 0.43303514 0.78688305 0.35198074 0.93303514 0.86113621 0.35198074 0.56696486 0.76061386 0.10107436 0.02064706 0.13831177 0.10107436 0.47935294 0.23938614 0.89892564 0.97935294 0.86168823 0.89892564 0.52064706 0.73676974 0.29119888 0.28193275 0.97203138 0.29119888 0.21806725 0.26323026 0.70880112 0.71806725 0.02796862 0.70880112 0.78193275 0.13906050 0.48630617 0.27992203 0.37463332 0.48630617 0.22007797 0.86093950 0.51369383 0.72007797 0.62536668 0.51369383 0.77992203 0.91515904 0.88615022 0.17903919 0.19869074 0.88615022 0.32096081 0.08484096 0.11384978 0.82096081 0.80130926 0.11384978 0.67903919 0.96637928 0.37535104 0.07984069 0.65826968 0.37535104 0.42015931 0.03362072 0.62464896 0.92015931 0.34173032 0.62464896 0.57984069 0.70932788 0.64242290 0.05692135 0.64824922 0.64242290 0.44307865 0.29067212 0.35757710 0.94307865 0.35175078 0.35757710 0.55692135 0.27941769 0.41362372 0.06658444 0.30695859 0.41362372 0.43341556 0.72058231 0.58637628 0.93341556 0.69304141 0.58637628 0.56658444 0.32499936 0.60255066 0.08923559 0.07244999 0.60255066 0.41076441 0.67500064 0.39744934 0.91076441 0.92755001 0.39744934 0.58923559 0.66625530 0.26165487 0.05100064 0.07208983 0.26165487 0.44899936 0.33374470 0.73834513 0.94899936 0.92791017 0.73834513 0.55100064 0.69173099 0.06740648 0.99555269 0.24086253 0.06740648 0.50444731 0.30826901 0.93259352 0.00444731 0.75913747 0.93259352 0.49555269 0.73791582 0.19264915 0.31019088 0.06943503 0.19264915 0.18980912 0.26208418 0.80735085 0.68980912 0.93056497 0.80735085 0.81019088 0.67450820 0.51285922 0.29946045 0.81263258 0.51285922 0.20053955 0.32549180 0.48714078 0.70053955 0.18736742 0.48714078 0.79946045 0.28991334 0.26621144 0.30001373 0.44387521 0.26621144 0.19998627 0.71008666 0.73378856 0.69998627 0.55612479 0.73378856 0.80001373 0.07748602 0.42399142 0.26314489 0.49852257 0.42399142 0.23685511 0.92251398 0.57600858 0.73685511 0.50147743 0.57600858 0.76314489 0.00489853 0.65940896 0.15738420 0.33569251 0.65940896 0.34261580 0.99510147 0.34059104 0.84261580 0.66430749 0.34059104 0.65738420 0.78786546 0.10476789 0.15498597 0.10736665 0.10476789 0.34501403 0.21213454 0.89523211 0.84501403 0.89263335 0.89523211 0.65498597 M6_341_700_noD2_0.02_e5_accurate 1 10.134667 -0.000000 -0.134939 5.067334 3.611825 -0.067470 -4.084694 0.000000 24.539111 Mg S O H 4 4 40 48 Direct configuration= 25 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06078941 0.87842118 0.25000000 0.93921059 0.12157882 0.75000000 0.42270042 0.89377895 0.12335538 0.68352063 0.89377895 0.37664462 0.57729958 0.10622104 0.87664462 0.31647937 0.10622104 0.62335538 0.18063879 0.18943971 0.13536796 0.62992148 0.18943971 0.36463204 0.81936121 0.81056029 0.86463204 0.37007852 0.81056029 0.63536796 0.54839602 0.87929742 0.16797824 0.57230656 0.87929742 0.33202176 0.45160398 0.12070258 0.83202176 0.42769344 0.12070258 0.66797824 0.42208351 0.98101458 0.06999965 0.59690190 0.98101458 0.43000035 0.57791649 0.01898542 0.93000035 0.40309810 0.01898542 0.56999965 0.53573062 0.52742515 0.11765917 0.93684422 0.52742515 0.38234083 0.46426938 0.47257485 0.88234083 0.06315578 0.47257485 0.61765917 0.86813105 0.43687895 0.04735092 0.69499000 0.43687895 0.45264908 0.13186895 0.56312105 0.95264908 0.30501000 0.56312105 0.54735092 0.21326901 0.64782626 0.06691981 0.13890473 0.64782626 0.43308019 0.78673099 0.35217374 0.93308019 0.86109527 0.35217374 0.56691981 0.76065606 0.10088215 0.02059168 0.13846178 0.10088215 0.47940832 0.23934394 0.89911785 0.97940832 0.86153822 0.89911785 0.52059168 0.73705263 0.29076260 0.28197227 0.97218478 0.29076260 0.21802773 0.26294737 0.70923740 0.71802773 0.02781522 0.70923740 0.78197227 0.13901142 0.48613773 0.27983452 0.37485084 0.48613773 0.22016548 0.86098858 0.51386227 0.72016548 0.62514916 0.51386227 0.77983452 0.91516194 0.88629252 0.17899626 0.19854554 0.88629252 0.32100374 0.08483806 0.11370748 0.82100374 0.80145446 0.11370748 0.67899626 0.96627254 0.37532293 0.07986118 0.65840453 0.37532293 0.42013882 0.03372746 0.62467707 0.92013882 0.34159547 0.62467707 0.57986118 0.70932754 0.64223645 0.05693800 0.64843600 0.64223645 0.44306200 0.29067246 0.35776355 0.94306200 0.35156400 0.35776355 0.55693800 0.27941566 0.41361179 0.06655748 0.30697255 0.41361179 0.43344252 0.72058434 0.58638821 0.93344252 0.69302745 0.58638821 0.56655748 0.32513823 0.60229898 0.08919747 0.07256280 0.60229898 0.41080253 0.67486177 0.39770102 0.91080253 0.92743720 0.39770102 0.58919747 0.66637443 0.26140207 0.05095249 0.07222350 0.26140207 0.44904751 0.33362557 0.73859793 0.94904751 0.92777650 0.73859793 0.55095249 0.69177237 0.06739018 0.99548440 0.24083745 0.06739018 0.50451560 0.30822763 0.93260982 0.00451560 0.75916255 0.93260982 0.49548440 0.73831159 0.19209077 0.31021414 0.06959764 0.19209077 0.18978586 0.26168841 0.80790923 0.68978586 0.93040236 0.80790923 0.81021414 0.67458706 0.51272635 0.29949746 0.81268659 0.51272635 0.20050254 0.32541294 0.48727365 0.70050254 0.18731341 0.48727365 0.79949746 0.28987685 0.26597990 0.29991630 0.44414325 0.26597990 0.20008370 0.71012315 0.73402010 0.70008370 0.55585675 0.73402010 0.79991630 0.07755254 0.42376714 0.26297612 0.49868033 0.42376714 0.23702388 0.92244746 0.57623286 0.73702388 0.50131967 0.57623286 0.76297612 0.00490781 0.65949887 0.15738046 0.33559333 0.65949887 0.34261954 0.99509219 0.34050113 0.84261954 0.66440667 0.34050113 0.65738046 0.78776022 0.10502379 0.15496727 0.10721599 0.10502379 0.34503273 0.21223978 0.89497621 0.84503273 0.89278401 0.89497621 0.65496727 M6_341_700_noD2_0.02_e5_accurate 1 10.135720 -0.000000 -0.137614 5.067860 3.610800 -0.068807 -4.091354 0.000000 24.557107 Mg S O H 4 4 40 48 Direct configuration= 26 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06087402 0.87825198 0.25000000 0.93912598 0.12174802 0.75000000 0.42278271 0.89347001 0.12335513 0.68374728 0.89347001 0.37664487 0.57721729 0.10652998 0.87664487 0.31625272 0.10652998 0.62335513 0.18040637 0.18954294 0.13532894 0.63005069 0.18954294 0.36467106 0.81959363 0.81045706 0.86467106 0.36994931 0.81045706 0.63532894 0.54852877 0.87906813 0.16793603 0.57240309 0.87906813 0.33206397 0.45147123 0.12093187 0.83206397 0.42759691 0.12093187 0.66793603 0.42213980 0.98078559 0.07008793 0.59707460 0.98078559 0.42991207 0.57786020 0.01921441 0.92991207 0.40292540 0.01921441 0.57008793 0.53589455 0.52709072 0.11766936 0.93701473 0.52709072 0.38233064 0.46410545 0.47290928 0.88233064 0.06298527 0.47290928 0.61766936 0.86818292 0.43657766 0.04741314 0.69523944 0.43657766 0.45258686 0.13181708 0.56342234 0.95258686 0.30476056 0.56342234 0.54741314 0.21357313 0.64744020 0.06682975 0.13898667 0.64744020 0.43317025 0.78642687 0.35255980 0.93317025 0.86101333 0.35255980 0.56682975 0.76074047 0.10049768 0.02048094 0.13876184 0.10049768 0.47951906 0.23925953 0.89950232 0.97951906 0.86123816 0.89950232 0.52048094 0.73761848 0.28988990 0.28205128 0.97249162 0.28988990 0.21794872 0.26238152 0.71011010 0.71794872 0.02750838 0.71011010 0.78205128 0.13891328 0.48580079 0.27965953 0.37528593 0.48580079 0.22034047 0.86108672 0.51419921 0.72034047 0.62471407 0.51419921 0.77965953 0.91516770 0.88657717 0.17891043 0.19825513 0.88657717 0.32108957 0.08483230 0.11342283 0.82108957 0.80174487 0.11342283 0.67891043 0.96605908 0.37526670 0.07990214 0.65867422 0.37526670 0.42009786 0.03394092 0.62473330 0.92009786 0.34132578 0.62473330 0.57990214 0.70932690 0.64186350 0.05697127 0.64880960 0.64186350 0.44302873 0.29067310 0.35813650 0.94302873 0.35119040 0.35813650 0.55697127 0.27941160 0.41358792 0.06650358 0.30700049 0.41358792 0.43349642 0.72058840 0.58641208 0.93349642 0.69299951 0.58641208 0.56650358 0.32541599 0.60179554 0.08912126 0.07278848 0.60179554 0.41087874 0.67458401 0.39820446 0.91087874 0.92721152 0.39820446 0.58912126 0.66661271 0.26089638 0.05085623 0.07249091 0.26089638 0.44914377 0.33338729 0.73910362 0.94914377 0.92750909 0.73910362 0.55085623 0.69185511 0.06735757 0.99534786 0.24078732 0.06735757 0.50465214 0.30814489 0.93264243 0.00465214 0.75921268 0.93264243 0.49534786 0.73910320 0.19097385 0.31026067 0.06992295 0.19097385 0.18973933 0.26089680 0.80902615 0.68973933 0.93007705 0.80902615 0.81026067 0.67474482 0.51246058 0.29957144 0.81279460 0.51246058 0.20042856 0.32525518 0.48753942 0.70042856 0.18720540 0.48753942 0.79957144 0.28980386 0.26551675 0.29972149 0.44467938 0.26551675 0.20027851 0.71019614 0.73448325 0.70027851 0.55532062 0.73448325 0.79972149 0.07768556 0.42331851 0.26263872 0.49899594 0.42331851 0.23736128 0.92231444 0.57668149 0.73736128 0.50100406 0.57668149 0.76263872 0.00492636 0.65967870 0.15737298 0.33539495 0.65967870 0.34262702 0.99507364 0.34032130 0.84262702 0.66460505 0.34032130 0.65737298 0.78754969 0.10553566 0.15492990 0.10691466 0.10553566 0.34507010 0.21245031 0.89446434 0.84507010 0.89308534 0.89446434 0.65492990 M6_341_700_noD2_0.02_e5_accurate 1 10.135263 -0.000000 -0.136453 5.067632 3.611245 -0.068227 -4.088464 0.000000 24.549297 Mg S O H 4 4 40 48 Direct configuration= 27 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06083729 0.87832542 0.25000000 0.93916271 0.12167458 0.75000000 0.42274698 0.89360411 0.12335524 0.68364891 0.89360411 0.37664476 0.57725302 0.10639588 0.87664476 0.31635109 0.10639588 0.62335524 0.18050723 0.18949813 0.13534587 0.62999463 0.18949813 0.36465413 0.81949277 0.81050187 0.86465413 0.37000537 0.81050187 0.63534587 0.54847116 0.87916766 0.16795433 0.57236118 0.87916766 0.33204567 0.45152884 0.12083234 0.83204567 0.42763882 0.12083234 0.66795433 0.42211534 0.98088499 0.07004965 0.59699966 0.98088499 0.42995035 0.57788466 0.01911501 0.92995035 0.40300034 0.01911501 0.57004965 0.53582339 0.52723588 0.11766495 0.93694072 0.52723588 0.38233505 0.46417661 0.47276412 0.88233505 0.06305928 0.47276412 0.61766495 0.86816038 0.43670844 0.04738617 0.69513119 0.43670844 0.45261383 0.13183962 0.56329156 0.95261383 0.30486881 0.56329156 0.54738617 0.21344115 0.64760777 0.06686880 0.13895107 0.64760777 0.43313120 0.78655885 0.35239223 0.93313120 0.86104893 0.35239223 0.56686880 0.76070383 0.10066457 0.02052896 0.13863159 0.10066457 0.47947104 0.23929617 0.89933543 0.97947104 0.86136841 0.89933543 0.52052896 0.73737287 0.29026871 0.28201701 0.97235842 0.29026871 0.21798299 0.26262713 0.70973129 0.71798299 0.02764158 0.70973129 0.78201701 0.13895587 0.48594704 0.27973542 0.37509708 0.48594704 0.22026458 0.86104413 0.51405296 0.72026458 0.62490292 0.51405296 0.77973542 0.91516524 0.88645361 0.17894764 0.19838115 0.88645361 0.32105236 0.08483476 0.11354639 0.82105236 0.80161885 0.11354639 0.67894764 0.96615169 0.37529111 0.07988439 0.65855720 0.37529111 0.42011561 0.03384831 0.62470889 0.92011561 0.34144280 0.62470889 0.57988439 0.70932715 0.64202539 0.05695685 0.64864747 0.64202539 0.44304315 0.29067285 0.35797461 0.94304315 0.35135253 0.35797461 0.55695685 0.27941337 0.41359828 0.06652696 0.30698835 0.41359828 0.43347304 0.72058663 0.58640172 0.93347304 0.69301165 0.58640172 0.56652696 0.32529544 0.60201406 0.08915430 0.07269050 0.60201406 0.41084570 0.67470456 0.39798594 0.91084570 0.92730950 0.39798594 0.58915430 0.66650929 0.26111588 0.05089797 0.07237483 0.26111588 0.44910203 0.33349071 0.73888412 0.94910203 0.92762517 0.73888412 0.55089797 0.69181923 0.06737173 0.99540707 0.24080905 0.06737173 0.50459293 0.30818077 0.93262827 0.00459293 0.75919095 0.93262827 0.49540707 0.73875962 0.19145866 0.31024049 0.06978172 0.19145866 0.18975951 0.26124038 0.80854134 0.68975951 0.93021828 0.80854134 0.81024049 0.67467634 0.51257594 0.29953936 0.81274772 0.51257594 0.20046064 0.32532366 0.48742406 0.70046064 0.18725228 0.48742406 0.79953936 0.28983553 0.26571779 0.29980598 0.44444668 0.26571779 0.20019402 0.71016447 0.73428221 0.70019402 0.55555332 0.73428221 0.79980598 0.07762786 0.42351324 0.26278503 0.49885890 0.42351324 0.23721497 0.92237214 0.57648676 0.73721497 0.50114110 0.57648676 0.76278503 0.00491833 0.65960064 0.15737621 0.33548104 0.65960064 0.34262379 0.99508167 0.34039936 0.84262379 0.66451896 0.34039936 0.65737621 0.78764108 0.10531347 0.15494610 0.10704544 0.10531347 0.34505390 0.21235892 0.89468653 0.84505390 0.89295456 0.89468653 0.65494610 M6_341_700_noD2_0.02_e5_accurate 1 10.135393 -0.000000 -0.136721 5.067696 3.611108 -0.068361 -4.089141 0.000000 24.551126 Mg S O H 4 4 40 48 Direct configuration= 28 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06081540 0.87836920 0.25000000 0.93918460 0.12163080 0.75000000 0.42274029 0.89360213 0.12335690 0.68365758 0.89360213 0.37664310 0.57725971 0.10639786 0.87664310 0.31634242 0.10639786 0.62335690 0.18049344 0.18948571 0.13534204 0.63002084 0.18948571 0.36465796 0.81950656 0.81051429 0.86465796 0.36997916 0.81051429 0.63534204 0.54849356 0.87915069 0.16795495 0.57235575 0.87915069 0.33204505 0.45150644 0.12084931 0.83204505 0.42764425 0.12084931 0.66795495 0.42211523 0.98088003 0.07005304 0.59700473 0.98088003 0.42994696 0.57788477 0.01911997 0.92994696 0.40299527 0.01911997 0.57005304 0.53584153 0.52718121 0.11766900 0.93697726 0.52718121 0.38233100 0.46415847 0.47281879 0.88233100 0.06302274 0.47281879 0.61766900 0.86813329 0.43671746 0.04739082 0.69514926 0.43671746 0.45260918 0.13186671 0.56328254 0.95260918 0.30485074 0.56328254 0.54739082 0.21346437 0.64758206 0.06685788 0.13895357 0.64758206 0.43314212 0.78653563 0.35241794 0.93314212 0.86104643 0.35241794 0.56685788 0.76071350 0.10063542 0.02051558 0.13865107 0.10063542 0.47948442 0.23928650 0.89936458 0.97948442 0.86134893 0.89936458 0.52051558 0.73739203 0.29021599 0.28202050 0.97239198 0.29021599 0.21797950 0.26260797 0.70978401 0.71797950 0.02760802 0.70978401 0.78202050 0.13895231 0.48590626 0.27971557 0.37514142 0.48590626 0.22028443 0.86104769 0.51409374 0.72028443 0.62485858 0.51409374 0.77971557 0.91516593 0.88647956 0.17894178 0.19835451 0.88647956 0.32105822 0.08483407 0.11352044 0.82105822 0.80164549 0.11352044 0.67894178 0.96615579 0.37526856 0.07989617 0.65857566 0.37526856 0.42010383 0.03384421 0.62473144 0.92010383 0.34142434 0.62473144 0.57989617 0.70931559 0.64200082 0.05696208 0.64868358 0.64200082 0.44303792 0.29068441 0.35799918 0.94303792 0.35131642 0.35799918 0.55696208 0.27942736 0.41355731 0.06652340 0.30701533 0.41355731 0.43347660 0.72057264 0.58644269 0.93347660 0.69298467 0.58644269 0.56652340 0.32534851 0.60193166 0.08914593 0.07271985 0.60193166 0.41085407 0.67465149 0.39806834 0.91085407 0.92728015 0.39806834 0.58914593 0.66654524 0.26102705 0.05088239 0.07242771 0.26102705 0.44911761 0.33345476 0.73897295 0.94911761 0.92757229 0.73897295 0.55088239 0.69182009 0.06737605 0.99539575 0.24080386 0.06737605 0.50460425 0.30817991 0.93262395 0.00460425 0.75919614 0.93262395 0.49539575 0.73885481 0.19132486 0.31024988 0.06982033 0.19132486 0.18975012 0.26114519 0.80867514 0.68975012 0.93017967 0.80867514 0.81024988 0.67471561 0.51252468 0.29955061 0.81275971 0.51252468 0.20044939 0.32528439 0.48747532 0.70044939 0.18724029 0.48747532 0.79955061 0.28983018 0.26564465 0.29978451 0.44452516 0.26564465 0.20021549 0.71016982 0.73435535 0.70021549 0.55547484 0.73435535 0.79978451 0.07766072 0.42341882 0.26275112 0.49892047 0.42341882 0.23724888 0.92233928 0.57658118 0.73724888 0.50107953 0.57658118 0.76275112 0.00490619 0.65964127 0.15737224 0.33545255 0.65964127 0.34262776 0.99509381 0.34035873 0.84262776 0.66454745 0.34035873 0.65737224 0.78764081 0.10532421 0.15494068 0.10703498 0.10532421 0.34505932 0.21235919 0.89467579 0.84505932 0.89296502 0.89467579 0.65494068 M6_341_700_noD2_0.02_e5_accurate 1 10.135780 -0.000000 -0.137525 5.067890 3.610698 -0.068763 -4.091170 0.000000 24.556612 Mg S O H 4 4 40 48 Direct configuration= 29 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06074973 0.87850056 0.25000000 0.93925027 0.12149944 0.75000000 0.42272022 0.89359618 0.12336188 0.68368360 0.89359618 0.37663812 0.57727978 0.10640381 0.87663812 0.31631640 0.10640381 0.62336188 0.18045205 0.18944843 0.13533055 0.63009950 0.18944843 0.36466945 0.81954795 0.81055157 0.86466945 0.36990050 0.81055157 0.63533055 0.54856077 0.87909977 0.16795680 0.57233945 0.87909977 0.33204320 0.45143923 0.12090023 0.83204320 0.42766055 0.12090023 0.66795680 0.42211489 0.98086515 0.07006319 0.59701996 0.98086515 0.42993681 0.57788511 0.01913485 0.92993681 0.40298004 0.01913485 0.57006319 0.53589594 0.52701717 0.11768118 0.93708689 0.52701717 0.38231882 0.46410406 0.47298283 0.88231882 0.06291311 0.47298283 0.61768118 0.86805202 0.43674454 0.04740477 0.69520345 0.43674454 0.45259523 0.13194798 0.56325546 0.95259523 0.30479655 0.56325546 0.54740477 0.21353401 0.64750493 0.06682514 0.13896107 0.64750493 0.43317486 0.78646599 0.35249507 0.93317486 0.86103893 0.35249507 0.56682514 0.76074249 0.10054798 0.02047543 0.13870952 0.10054798 0.47952457 0.23925751 0.89945202 0.97952457 0.86129048 0.89945202 0.52047543 0.73744953 0.29005783 0.28203097 0.97249264 0.29005783 0.21796903 0.26255047 0.70994217 0.71796903 0.02750736 0.70994217 0.78203097 0.13894163 0.48578391 0.27965601 0.37527445 0.48578391 0.22034399 0.86105837 0.51421609 0.72034399 0.62472555 0.51421609 0.77965601 0.91516800 0.88655738 0.17892421 0.19827461 0.88655738 0.32107579 0.08483200 0.11344262 0.82107579 0.80172539 0.11344262 0.67892421 0.96616808 0.37520090 0.07993151 0.65863102 0.37520090 0.42006849 0.03383192 0.62479910 0.92006849 0.34136898 0.62479910 0.57993151 0.70928094 0.64192714 0.05697776 0.64879192 0.64192714 0.44302224 0.29071906 0.35807286 0.94302224 0.35120808 0.35807286 0.55697776 0.27946933 0.41343440 0.06651275 0.30709627 0.41343440 0.43348725 0.72053067 0.58656560 0.93348725 0.69290373 0.58656560 0.56651275 0.32550770 0.60168442 0.08912080 0.07280788 0.60168442 0.41087920 0.67449230 0.39831558 0.91087920 0.92719212 0.39831558 0.58912080 0.66665308 0.26076054 0.05083568 0.07258637 0.26076054 0.44916432 0.33334692 0.73923946 0.94916432 0.92741363 0.73923946 0.55083568 0.69182267 0.06738901 0.99536181 0.24078831 0.06738901 0.50463819 0.30817733 0.93261099 0.00463819 0.75921169 0.93261099 0.49536181 0.73914040 0.19092344 0.31027807 0.06993616 0.19092344 0.18972193 0.26085960 0.80907656 0.68972193 0.93006384 0.80907656 0.81027807 0.67483342 0.51237091 0.29958433 0.81279567 0.51237091 0.20041567 0.32516658 0.48762909 0.70041567 0.18720433 0.48762909 0.79958433 0.28981415 0.26542522 0.29972009 0.44476062 0.26542522 0.20027991 0.71018585 0.73457478 0.70027991 0.55523938 0.73457478 0.79972009 0.07775930 0.42313553 0.26264938 0.49910518 0.42313553 0.23735062 0.92224070 0.57686447 0.73735062 0.50089482 0.57686447 0.76264938 0.00486977 0.65976315 0.15736031 0.33536710 0.65976315 0.34263969 0.99513023 0.34023685 0.84263969 0.66463290 0.34023685 0.65736031 0.78763999 0.10535641 0.15492442 0.10700360 0.10535641 0.34507558 0.21236001 0.89464359 0.84507558 0.89299640 0.89464359 0.65492442 M6_341_700_noD2_0.02_e5_accurate 1 10.136554 -0.000000 -0.139133 5.068277 3.609878 -0.069567 -4.095230 0.000000 24.567585 Mg S O H 4 4 40 48 Direct configuration= 30 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06061836 0.87876329 0.25000000 0.93938164 0.12123671 0.75000000 0.42268008 0.89358429 0.12337183 0.68373563 0.89358429 0.37662817 0.57731992 0.10641570 0.87662817 0.31626437 0.10641570 0.62337183 0.18036929 0.18937387 0.13530758 0.63025683 0.18937387 0.36469242 0.81963071 0.81062613 0.86469242 0.36974317 0.81062613 0.63530758 0.54869519 0.87899794 0.16796051 0.57230687 0.87899794 0.33203949 0.45130481 0.12100206 0.83203949 0.42769313 0.12100206 0.66796051 0.42211421 0.98083538 0.07008350 0.59705040 0.98083538 0.42991650 0.57788579 0.01916462 0.92991650 0.40294960 0.01916462 0.57008350 0.53600479 0.52668907 0.11770552 0.93730614 0.52668907 0.38229448 0.46399521 0.47331093 0.88229448 0.06269386 0.47331093 0.61770552 0.86788947 0.43679870 0.04743266 0.69531184 0.43679870 0.45256734 0.13211053 0.56320130 0.95256734 0.30468816 0.56320130 0.54743266 0.21367328 0.64735064 0.06675967 0.13897607 0.64735064 0.43324033 0.78632672 0.35264936 0.93324033 0.86102393 0.35264936 0.56675967 0.76080048 0.10037308 0.02039515 0.13882643 0.10037308 0.47960485 0.23919952 0.89962692 0.97960485 0.86117357 0.89962692 0.52039515 0.73756455 0.28974147 0.28205190 0.97269398 0.28974147 0.21794810 0.26243545 0.71025853 0.71794810 0.02730602 0.71025853 0.78205190 0.13892028 0.48553918 0.27953691 0.37554053 0.48553918 0.22046309 0.86107972 0.51446082 0.72046309 0.62445947 0.51446082 0.77953691 0.91517213 0.88671306 0.17888909 0.19811482 0.88671306 0.32111091 0.08482787 0.11328694 0.82111091 0.80188518 0.11328694 0.67888909 0.96619269 0.37506556 0.08000217 0.65874175 0.37506556 0.41999783 0.03380731 0.62493444 0.91999783 0.34125825 0.62493444 0.58000217 0.70921164 0.64177975 0.05700912 0.64900861 0.64177975 0.44299088 0.29078836 0.35822025 0.94299088 0.35099139 0.35822025 0.55700912 0.27955330 0.41318854 0.06649145 0.30725816 0.41318854 0.43350855 0.72044670 0.58681146 0.93350855 0.69274184 0.58681146 0.56649145 0.32582612 0.60118990 0.08907057 0.07298399 0.60118990 0.41092943 0.67417388 0.39881010 0.91092943 0.92701601 0.39881010 0.58907057 0.66686879 0.26022747 0.05074226 0.07290374 0.26022747 0.44925774 0.33313121 0.73977253 0.94925774 0.92709626 0.73977253 0.55074226 0.69182784 0.06741494 0.99529393 0.24075722 0.06741494 0.50470607 0.30817216 0.93258506 0.00470607 0.75924278 0.93258506 0.49529393 0.73971163 0.19012051 0.31033445 0.07016786 0.19012051 0.18966555 0.26028837 0.80987949 0.68966555 0.92983214 0.80987949 0.81033445 0.67506907 0.51206332 0.29965178 0.81286761 0.51206332 0.20034822 0.32493093 0.48793668 0.70034822 0.18713239 0.48793668 0.79965178 0.28978210 0.26498631 0.29959128 0.44523158 0.26498631 0.20040872 0.71021790 0.73501369 0.70040872 0.55476842 0.73501369 0.79959128 0.07795648 0.42256888 0.26244595 0.49947465 0.42256888 0.23755405 0.92204352 0.57743112 0.73755405 0.50052535 0.57743112 0.76244595 0.00479690 0.66000693 0.15733647 0.33519617 0.66000693 0.34266353 0.99520310 0.33999307 0.84266353 0.66480383 0.33999307 0.65733647 0.78763835 0.10542083 0.15489190 0.10694083 0.10542083 0.34510810 0.21236165 0.89457917 0.84510810 0.89305917 0.89457917 0.65489190 M6_341_700_noD2_0.02_e5_accurate 1 10.136157 -0.000000 -0.138307 5.068078 3.610299 -0.069154 -4.093145 0.000000 24.561950 Mg S O H 4 4 40 48 Direct configuration= 31 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06068584 0.87862832 0.25000000 0.93931416 0.12137168 0.75000000 0.42270069 0.89359040 0.12336672 0.68370891 0.89359040 0.37663328 0.57729931 0.10640959 0.87663328 0.31629109 0.10640959 0.62336672 0.18041179 0.18941217 0.13531938 0.63017603 0.18941217 0.36468062 0.81958821 0.81058783 0.86468062 0.36982397 0.81058783 0.63531938 0.54862615 0.87905025 0.16795861 0.57232360 0.87905025 0.33204139 0.45137385 0.12094975 0.83204139 0.42767640 0.12094975 0.66795861 0.42211455 0.98085067 0.07007307 0.59703476 0.98085067 0.42992693 0.57788545 0.01914933 0.92992693 0.40296524 0.01914933 0.57007307 0.53594886 0.52685762 0.11769303 0.93719352 0.52685762 0.38230697 0.46405114 0.47314238 0.88230697 0.06280648 0.47314238 0.61769303 0.86797295 0.43677088 0.04741834 0.69525618 0.43677088 0.45258166 0.13202705 0.56322912 0.95258166 0.30474382 0.56322912 0.54741834 0.21360175 0.64742990 0.06679327 0.13896835 0.64742990 0.43320673 0.78639825 0.35257010 0.93320673 0.86103165 0.35257010 0.56679327 0.76077069 0.10046292 0.02043637 0.13876637 0.10046292 0.47956363 0.23922931 0.89953708 0.97956363 0.86123363 0.89953708 0.52043637 0.73750546 0.28990398 0.28204116 0.97259056 0.28990398 0.21795884 0.26249454 0.71009602 0.71795884 0.02740944 0.71009602 0.78204116 0.13893124 0.48566490 0.27959806 0.37540386 0.48566490 0.22040194 0.86106876 0.51433510 0.72040194 0.62459614 0.51433510 0.77959806 0.91517002 0.88663309 0.17890712 0.19819689 0.88663309 0.32109288 0.08482998 0.11336691 0.82109288 0.80180311 0.11336691 0.67890712 0.96618003 0.37513508 0.07996590 0.65868488 0.37513508 0.42003410 0.03381997 0.62486492 0.92003410 0.34131512 0.62486492 0.57996590 0.70924721 0.64185547 0.05699303 0.64889732 0.64185547 0.44300697 0.29075279 0.35814453 0.94300697 0.35110268 0.35814453 0.55699303 0.27951016 0.41331484 0.06650239 0.30717500 0.41331484 0.43349761 0.72048984 0.58668516 0.93349761 0.69282500 0.58668516 0.56650239 0.32566257 0.60144394 0.08909636 0.07289351 0.60144394 0.41090364 0.67433743 0.39855606 0.91090364 0.92710649 0.39855606 0.58909636 0.66675799 0.26050131 0.05079022 0.07274071 0.26050131 0.44920978 0.33324201 0.73949869 0.94920978 0.92725929 0.73949869 0.55079022 0.69182520 0.06740162 0.99532877 0.24077318 0.06740162 0.50467123 0.30817480 0.93259838 0.00467123 0.75922682 0.93259838 0.49532877 0.73941821 0.19053298 0.31030550 0.07004882 0.19053298 0.18969450 0.26058179 0.80946702 0.68969450 0.92995118 0.80946702 0.81030550 0.67494802 0.51222133 0.29961715 0.81283065 0.51222133 0.20038285 0.32505198 0.48777867 0.70038285 0.18716935 0.48777867 0.79961715 0.28979854 0.26521177 0.29965742 0.44498967 0.26521177 0.20034258 0.71020146 0.73478823 0.70034258 0.55501033 0.73478823 0.79965742 0.07785520 0.42285997 0.26255038 0.49928484 0.42285997 0.23744962 0.92214480 0.57714003 0.73744962 0.50071516 0.57714003 0.76255038 0.00483434 0.65988170 0.15734871 0.33528397 0.65988170 0.34265129 0.99516566 0.34011830 0.84265129 0.66471603 0.34011830 0.65734871 0.78763920 0.10538774 0.15490859 0.10697306 0.10538774 0.34509141 0.21236080 0.89461226 0.84509141 0.89302694 0.89461226 0.65490859 M6_341_700_noD2_0.02_e5_accurate 1 10.136106 -0.000000 -0.138720 5.068053 3.610092 -0.069360 -4.094102 0.000000 24.563609 Mg S O H 4 4 40 48 Direct configuration= 32 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06065138 0.87869725 0.25000000 0.93934862 0.12130275 0.75000000 0.42271471 0.89356396 0.12337042 0.68372133 0.89356396 0.37662958 0.57728529 0.10643603 0.87662958 0.31627867 0.10643603 0.62337042 0.18041141 0.18937822 0.13531574 0.63021037 0.18937822 0.36468426 0.81958859 0.81062178 0.86468426 0.36978963 0.81062178 0.63531574 0.54863546 0.87904061 0.16795690 0.57232393 0.87904061 0.33204310 0.45136454 0.12095939 0.83204310 0.42767607 0.12095939 0.66795690 0.42210671 0.98085296 0.07007745 0.59704032 0.98085296 0.42992255 0.57789329 0.01914704 0.92992255 0.40295968 0.01914704 0.57007745 0.53595703 0.52682631 0.11769926 0.93721666 0.52682631 0.38230074 0.46404297 0.47317369 0.88230074 0.06278334 0.47317369 0.61769926 0.86797127 0.43676381 0.04743203 0.69526494 0.43676381 0.45256797 0.13202873 0.56323619 0.95256797 0.30473506 0.56323619 0.54743203 0.21364648 0.64736252 0.06678253 0.13899099 0.64736252 0.43321747 0.78635352 0.35263748 0.93321747 0.86100901 0.35263748 0.56678253 0.76080097 0.10042099 0.02041941 0.13877803 0.10042099 0.47958059 0.23919903 0.89957901 0.97958059 0.86122197 0.89957901 0.52041941 0.73749561 0.28989064 0.28204735 0.97261375 0.28989064 0.21795265 0.26250439 0.71010936 0.71795265 0.02738625 0.71010936 0.78204735 0.13893326 0.48560165 0.27957343 0.37546507 0.48560165 0.22042657 0.86106674 0.51439835 0.72042657 0.62453493 0.51439835 0.77957343 0.91517522 0.88665943 0.17890526 0.19816535 0.88665943 0.32109474 0.08482478 0.11334057 0.82109474 0.80183465 0.11334057 0.67890526 0.96616943 0.37511806 0.07997324 0.65871251 0.37511806 0.42002676 0.03383057 0.62488194 0.92002676 0.34128749 0.62488194 0.57997324 0.70921084 0.64185853 0.05700114 0.64893063 0.64185853 0.44299886 0.29078916 0.35814147 0.94299886 0.35106937 0.35814147 0.55700114 0.27952409 0.41327987 0.06649932 0.30719604 0.41327987 0.43350068 0.72047591 0.58672013 0.93350068 0.69280396 0.58672013 0.56649932 0.32572639 0.60134066 0.08908454 0.07293296 0.60134066 0.41091546 0.67427361 0.39865934 0.91091546 0.92706704 0.39865934 0.58908454 0.66679311 0.26040071 0.05077368 0.07280618 0.26040071 0.44922632 0.33320689 0.73959929 0.94922632 0.92719382 0.73959929 0.55077368 0.69181448 0.06740366 0.99531427 0.24078186 0.06740366 0.50468573 0.30818552 0.93259634 0.00468573 0.75921814 0.93259634 0.49531427 0.73953289 0.19037828 0.31031664 0.07008884 0.19037828 0.18968336 0.26046711 0.80962172 0.68968336 0.92991116 0.80962172 0.81031664 0.67501239 0.51212290 0.29962956 0.81286472 0.51212290 0.20037044 0.32498761 0.48787710 0.70037044 0.18713528 0.48787710 0.79962956 0.28979225 0.26512213 0.29963267 0.44508561 0.26512213 0.20036733 0.71020775 0.73487787 0.70036733 0.55491439 0.73487787 0.79963267 0.07790195 0.42273433 0.26251334 0.49936374 0.42273433 0.23748666 0.92209805 0.57726567 0.73748666 0.50063626 0.57726567 0.76251334 0.00482023 0.65992164 0.15734133 0.33525814 0.65992164 0.34265867 0.99517977 0.34007836 0.84265867 0.66474186 0.34007836 0.65734133 0.78764109 0.10539383 0.15490035 0.10696509 0.10539383 0.34509965 0.21235891 0.89460617 0.84509965 0.89303491 0.89460617 0.65490035 M6_341_700_noD2_0.02_e5_accurate 1 10.135956 -0.000000 -0.139958 5.067978 3.609472 -0.069979 -4.096972 0.000000 24.568586 Mg S O H 4 4 40 48 Direct configuration= 33 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06054798 0.87890405 0.25000000 0.93945202 0.12109595 0.75000000 0.42275676 0.89348464 0.12338150 0.68375861 0.89348464 0.37661850 0.57724324 0.10651535 0.87661850 0.31624139 0.10651535 0.62338150 0.18041026 0.18927634 0.13530484 0.63031339 0.18927634 0.36469516 0.81958974 0.81072366 0.86469516 0.36968661 0.81072366 0.63530484 0.54866341 0.87901167 0.16795178 0.57232492 0.87901167 0.33204822 0.45133659 0.12098833 0.83204822 0.42767508 0.12098833 0.66795178 0.42208317 0.98085983 0.07009058 0.59705699 0.98085983 0.42990942 0.57791683 0.01914017 0.92990942 0.40294301 0.01914017 0.57009058 0.53598156 0.52673237 0.11771798 0.93728607 0.52673237 0.38228202 0.46401844 0.47326763 0.88228202 0.06271393 0.47326763 0.61771798 0.86796622 0.43674259 0.04747309 0.69529119 0.43674259 0.45252691 0.13203378 0.56325741 0.95252691 0.30470881 0.56325741 0.54747309 0.21378068 0.64716038 0.06675031 0.13905894 0.64716038 0.43324969 0.78621932 0.35283962 0.93324969 0.86094106 0.35283962 0.56675031 0.76089180 0.10029517 0.02036856 0.13881302 0.10029517 0.47963144 0.23910820 0.89970483 0.97963144 0.86118698 0.89970483 0.52036856 0.73746608 0.28985060 0.28206593 0.97268331 0.28985060 0.21793407 0.26253392 0.71014940 0.71793407 0.02731669 0.71014940 0.78206593 0.13893934 0.48541192 0.27949955 0.37564874 0.48541192 0.22050045 0.86106066 0.51458808 0.72050045 0.62435126 0.51458808 0.77949955 0.91519081 0.88673845 0.17889969 0.19807073 0.88673845 0.32110031 0.08480919 0.11326155 0.82110031 0.80192927 0.11326155 0.67889969 0.96613763 0.37506699 0.07999527 0.65879538 0.37506699 0.42000473 0.03386237 0.62493301 0.92000473 0.34120462 0.62493301 0.57999527 0.70910173 0.64186773 0.05702549 0.64903054 0.64186773 0.44297451 0.29089827 0.35813227 0.94297451 0.35096946 0.35813227 0.55702549 0.27956589 0.41317496 0.06649011 0.30725915 0.41317496 0.43350989 0.72043411 0.58682504 0.93350989 0.69274085 0.58682504 0.56649011 0.32591787 0.60103080 0.08904911 0.07305135 0.60103080 0.41095089 0.67408213 0.39896920 0.91095089 0.92694865 0.39896920 0.58904911 0.66689846 0.26009891 0.05072407 0.07300263 0.26009891 0.44927593 0.33310154 0.73990109 0.94927593 0.92699737 0.73990109 0.55072407 0.69178234 0.06740976 0.99527075 0.24080791 0.06740976 0.50472925 0.30821766 0.93259024 0.00472925 0.75919209 0.93259024 0.49527075 0.73987695 0.18991415 0.31035005 0.07020890 0.18991415 0.18964995 0.26012305 0.81008585 0.68964995 0.92979110 0.81008585 0.81035005 0.67520549 0.51182760 0.29966680 0.81296692 0.51182760 0.20033320 0.32479451 0.48817240 0.70033320 0.18703308 0.48817240 0.79966680 0.28977338 0.26485319 0.29955844 0.44537342 0.26485319 0.20044156 0.71022662 0.73514681 0.70044156 0.55462658 0.73514681 0.79955844 0.07804218 0.42235739 0.26240223 0.49960045 0.42235739 0.23759777 0.92195782 0.57764261 0.73759777 0.50039955 0.57764261 0.76240223 0.00477787 0.66004148 0.15731918 0.33518066 0.66004148 0.34268082 0.99522213 0.33995852 0.84268082 0.66481934 0.33995852 0.65731918 0.78764674 0.10541210 0.15487562 0.10694116 0.10541210 0.34512438 0.21235326 0.89458790 0.84512438 0.89305884 0.89458790 0.65487562 M6_341_700_noD2_0.02_e5_accurate 1 10.135656 -0.000000 -0.142433 5.067828 3.608231 -0.071216 -4.102713 0.000000 24.578541 Mg S O H 4 4 40 48 Direct configuration= 34 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06034114 0.87931772 0.25000000 0.93965886 0.12068228 0.75000000 0.42284088 0.89332597 0.12340365 0.68383316 0.89332597 0.37659635 0.57715912 0.10667402 0.87659635 0.31616684 0.10667402 0.62340365 0.18040798 0.18907255 0.13528303 0.63051946 0.18907255 0.36471697 0.81959202 0.81092745 0.86471697 0.36948054 0.81092745 0.63528303 0.54871930 0.87895379 0.16794155 0.57232691 0.87895379 0.33205845 0.45128070 0.12104621 0.83205845 0.42767309 0.12104621 0.66794155 0.42203610 0.98087356 0.07011683 0.59709033 0.98087356 0.42988317 0.57796390 0.01912644 0.92988317 0.40290967 0.01912644 0.57011683 0.53603062 0.52654447 0.11775539 0.93742491 0.52654447 0.38224461 0.46396938 0.47345553 0.88224461 0.06257509 0.47345553 0.61775539 0.86795616 0.43670016 0.04755518 0.69534369 0.43670016 0.45244482 0.13204384 0.56329984 0.95244482 0.30465631 0.56329984 0.54755518 0.21404909 0.64675604 0.06668588 0.13919487 0.64675604 0.43331412 0.78595091 0.35324396 0.93331412 0.86080513 0.35324396 0.56668588 0.76107346 0.10004348 0.02026687 0.13888304 0.10004348 0.47973313 0.23892654 0.89995652 0.97973313 0.86111696 0.89995652 0.52026687 0.73740703 0.28977052 0.28210306 0.97282244 0.28977052 0.21789694 0.26259297 0.71022948 0.71789694 0.02717756 0.71022948 0.78210306 0.13895148 0.48503237 0.27935182 0.37601614 0.48503237 0.22064818 0.86104852 0.51496763 0.72064818 0.62398386 0.51496763 0.77935182 0.91522199 0.88689653 0.17888855 0.19788148 0.88689653 0.32111145 0.08477801 0.11310347 0.82111145 0.80211852 0.11310347 0.67888855 0.96607403 0.37496483 0.08003931 0.65896113 0.37496483 0.41996069 0.03392597 0.62503517 0.91996069 0.34103887 0.62503517 0.58003931 0.70888350 0.64188613 0.05707416 0.64923037 0.64188613 0.44292584 0.29111650 0.35811387 0.94292584 0.35076963 0.35811387 0.55707416 0.27964949 0.41296510 0.06647169 0.30738541 0.41296510 0.43352831 0.72035051 0.58703490 0.93352831 0.69261459 0.58703490 0.56647169 0.32630087 0.60041097 0.08897827 0.07328818 0.60041097 0.41102173 0.67369913 0.39958903 0.91102173 0.92671182 0.39958903 0.58897827 0.66710921 0.25949520 0.05062486 0.07339559 0.25949520 0.44937514 0.33289079 0.74050480 0.94937514 0.92660441 0.74050480 0.55062486 0.69171802 0.06742196 0.99518374 0.24086002 0.06742196 0.50481626 0.30828198 0.93257804 0.00481626 0.75913998 0.93257804 0.49518374 0.74056516 0.18898574 0.31041687 0.07044909 0.18898574 0.18958313 0.25943484 0.81101426 0.68958313 0.92955091 0.81101426 0.81041687 0.67559176 0.51123689 0.29974126 0.81317135 0.51123689 0.20025874 0.32440824 0.48876311 0.70025874 0.18682865 0.48876311 0.79974126 0.28973563 0.26431522 0.29940998 0.44594913 0.26431522 0.20059002 0.71026437 0.73568478 0.70059002 0.55405087 0.73568478 0.79940998 0.07832265 0.42160338 0.26218003 0.50007398 0.42160338 0.23781997 0.92167735 0.57839662 0.73781997 0.49992602 0.57839662 0.76218003 0.00469314 0.66028119 0.15727490 0.33502568 0.66028119 0.34272510 0.99530686 0.33971881 0.84272510 0.66497432 0.33971881 0.65727490 0.78765803 0.10544866 0.15482617 0.10689330 0.10544866 0.34517383 0.21234197 0.89455134 0.84517383 0.89310670 0.89455134 0.65482617 M6_341_700_noD2_0.02_e5_accurate 1 10.135115 -0.000000 -0.143272 5.067557 3.607711 -0.071636 -4.104484 0.000000 24.581837 Mg S O H 4 4 40 48 Direct configuration= 35 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06029156 0.87941688 0.25000000 0.93970844 0.12058312 0.75000000 0.42283571 0.89329247 0.12339982 0.68387182 0.89329247 0.37660018 0.57716429 0.10670752 0.87660018 0.31612818 0.10670752 0.62339982 0.18047824 0.18893760 0.13528152 0.63058416 0.18893760 0.36471848 0.81952176 0.81106240 0.86471848 0.36941584 0.81106240 0.63528152 0.54872229 0.87893776 0.16793825 0.57233995 0.87893776 0.33206175 0.45127771 0.12106224 0.83206175 0.42766005 0.12106224 0.66793825 0.42202166 0.98083573 0.07013775 0.59714260 0.98083573 0.42986225 0.57797834 0.01916427 0.92986225 0.40285740 0.01916427 0.57013775 0.53604977 0.52651244 0.11776766 0.93743778 0.52651244 0.38223234 0.46395023 0.47348756 0.88223234 0.06256222 0.47348756 0.61776766 0.86782583 0.43682663 0.04757886 0.69534755 0.43682663 0.45242114 0.13217417 0.56317337 0.95242114 0.30465245 0.56317337 0.54757886 0.21418571 0.64654616 0.06666706 0.13926813 0.64654616 0.43333294 0.78581429 0.35345384 0.93333294 0.86073187 0.35345384 0.56666706 0.76111290 0.09995546 0.02022077 0.13893163 0.09995546 0.47977923 0.23888710 0.90004454 0.97977923 0.86106837 0.90004454 0.52022077 0.73736782 0.28972166 0.28211677 0.97291052 0.28972166 0.21788323 0.26263218 0.71027834 0.71788323 0.02708948 0.71027834 0.78211677 0.13898751 0.48483551 0.27929348 0.37617697 0.48483551 0.22070652 0.86101249 0.51516449 0.72070652 0.62382303 0.51516449 0.77929348 0.91523942 0.88693457 0.17888268 0.19782602 0.88693457 0.32111732 0.08476058 0.11306543 0.82111732 0.80217398 0.11306543 0.67888268 0.96608760 0.37490615 0.08006983 0.65900625 0.37490615 0.41993017 0.03391240 0.62509385 0.91993017 0.34099375 0.62509385 0.58006983 0.70885279 0.64184012 0.05709538 0.64930709 0.64184012 0.44290462 0.29114721 0.35815988 0.94290462 0.35069291 0.35815988 0.55709538 0.27968921 0.41286123 0.06646672 0.30744955 0.41286123 0.43353328 0.72031079 0.58713877 0.93353328 0.69255045 0.58713877 0.56646672 0.32645124 0.60016528 0.08894612 0.07338349 0.60016528 0.41105388 0.67354876 0.39983472 0.91105388 0.92661651 0.39983472 0.58894612 0.66719077 0.25926802 0.05059421 0.07354121 0.25926802 0.44940579 0.33280923 0.74073198 0.94940579 0.92645879 0.74073198 0.55059421 0.69171384 0.06739100 0.99514852 0.24089516 0.06739100 0.50485148 0.30828616 0.93260900 0.00485148 0.75910484 0.93260900 0.49514852 0.74082714 0.18864631 0.31044322 0.07052654 0.18864631 0.18955678 0.25917286 0.81135369 0.68955678 0.92947346 0.81135369 0.81044322 0.67573654 0.51103332 0.29977544 0.81323014 0.51103332 0.20022456 0.32426346 0.48896668 0.70022456 0.18676986 0.48896668 0.79977544 0.28973028 0.26411570 0.29935684 0.44615401 0.26411570 0.20064316 0.71026972 0.73588430 0.70064316 0.55384599 0.73588430 0.79935684 0.07841345 0.42130926 0.26209470 0.50027730 0.42130926 0.23790530 0.92158655 0.57869074 0.73790530 0.49972270 0.57869074 0.76209470 0.00468048 0.66032889 0.15726008 0.33499064 0.66032889 0.34273992 0.99531952 0.33967111 0.84273992 0.66500936 0.33967111 0.65726008 0.78765654 0.10547986 0.15480903 0.10686359 0.10547986 0.34519097 0.21234346 0.89452014 0.84519097 0.89313641 0.89452014 0.65480903 M6_341_700_noD2_0.02_e5_accurate 1 10.134906 -0.000000 -0.143596 5.067453 3.607510 -0.071798 -4.105167 0.000000 24.583107 Mg S O H 4 4 40 48 Direct configuration= 36 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06027245 0.87945511 0.25000000 0.93972755 0.12054489 0.75000000 0.42283372 0.89327955 0.12339834 0.68388673 0.89327955 0.37660166 0.57716628 0.10672044 0.87660166 0.31611327 0.10672044 0.62339834 0.18050532 0.18888557 0.13528094 0.63060910 0.18888557 0.36471906 0.81949468 0.81111443 0.86471906 0.36939090 0.81111443 0.63528094 0.54872344 0.87893158 0.16793697 0.57234498 0.87893158 0.33206303 0.45127656 0.12106842 0.83206303 0.42765502 0.12106842 0.66793697 0.42201609 0.98082114 0.07014581 0.59716275 0.98082114 0.42985419 0.57798391 0.01917886 0.92985419 0.40283725 0.01917886 0.57014581 0.53605716 0.52650010 0.11777239 0.93744275 0.52650010 0.38222761 0.46394284 0.47349990 0.88222761 0.06255725 0.47349990 0.61777239 0.86777560 0.43687538 0.04758799 0.69534903 0.43687538 0.45241201 0.13222440 0.56312462 0.95241201 0.30465097 0.56312462 0.54758799 0.21423838 0.64646525 0.06665981 0.13929637 0.64646525 0.43334019 0.78576162 0.35353475 0.93334019 0.86070363 0.35353475 0.56665981 0.76112811 0.09992153 0.02020301 0.13895036 0.09992153 0.47979699 0.23887189 0.90007847 0.97979699 0.86104964 0.90007847 0.52020301 0.73735270 0.28970283 0.28212206 0.97294447 0.28970283 0.21787794 0.26264730 0.71029717 0.71787794 0.02705553 0.71029717 0.78212206 0.13900139 0.48475962 0.27927100 0.37623897 0.48475962 0.22072900 0.86099861 0.51524038 0.72072900 0.62376103 0.51524038 0.77927100 0.91524613 0.88694923 0.17888042 0.19780464 0.88694923 0.32111958 0.08475387 0.11305077 0.82111958 0.80219536 0.11305077 0.67888042 0.96609283 0.37488353 0.08008159 0.65902364 0.37488353 0.41991841 0.03390717 0.62511647 0.91991841 0.34097636 0.62511647 0.58008159 0.70884095 0.64182238 0.05710356 0.64933667 0.64182238 0.44289644 0.29115905 0.35817762 0.94289644 0.35066333 0.35817762 0.55710356 0.27970452 0.41282119 0.06646481 0.30747428 0.41282119 0.43353519 0.72029548 0.58717881 0.93353519 0.69252572 0.58717881 0.56646481 0.32650921 0.60007056 0.08893373 0.07342023 0.60007056 0.41106627 0.67349079 0.39992944 0.91106627 0.92657977 0.39992944 0.58893373 0.66722221 0.25918044 0.05058240 0.07359734 0.25918044 0.44941760 0.33277779 0.74081956 0.94941760 0.92640266 0.74081956 0.55058240 0.69171222 0.06737907 0.99513495 0.24090871 0.06737907 0.50486505 0.30828778 0.93262093 0.00486505 0.75909129 0.93262093 0.49513495 0.74092814 0.18851546 0.31045338 0.07055640 0.18851546 0.18954662 0.25907186 0.81148454 0.68954662 0.92944360 0.81148454 0.81045338 0.67579236 0.51095484 0.29978861 0.81325280 0.51095484 0.20021139 0.32420764 0.48904516 0.70021139 0.18674720 0.48904516 0.79978861 0.28972821 0.26403878 0.29933636 0.44623299 0.26403878 0.20066364 0.71027179 0.73596122 0.70066364 0.55376701 0.73596122 0.79933636 0.07844845 0.42119587 0.26206182 0.50035568 0.42119587 0.23793818 0.92155155 0.57880413 0.73793818 0.49964432 0.57880413 0.76206182 0.00467560 0.66034728 0.15725437 0.33497713 0.66034728 0.34274563 0.99532440 0.33965272 0.84274563 0.66502287 0.33965272 0.65725437 0.78765597 0.10549189 0.15480243 0.10685214 0.10549189 0.34519757 0.21234403 0.89450811 0.84519757 0.89314786 0.89450811 0.65480243 M6_341_700_noD2_0.02_e5_accurate 1 10.134489 -0.000000 -0.144243 5.067244 3.607109 -0.072122 -4.106532 0.000000 24.585647 Mg S O H 4 4 40 48 Direct configuration= 37 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06023422 0.87953157 0.25000000 0.93976578 0.12046843 0.75000000 0.42282974 0.89325372 0.12339539 0.68391654 0.89325372 0.37660461 0.57717026 0.10674627 0.87660461 0.31608346 0.10674627 0.62339539 0.18055949 0.18878152 0.13527977 0.63065898 0.18878152 0.36472023 0.81944051 0.81121848 0.86472023 0.36934102 0.81121848 0.63527977 0.54872575 0.87891922 0.16793443 0.57235503 0.87891922 0.33206557 0.45127425 0.12108078 0.83206557 0.42764497 0.12108078 0.66793443 0.42200496 0.98079197 0.07016194 0.59720306 0.98079197 0.42983806 0.57799504 0.01920803 0.92983806 0.40279694 0.01920803 0.57016194 0.53607192 0.52647541 0.11778185 0.93745267 0.52647541 0.38221815 0.46392808 0.47352459 0.88221815 0.06254733 0.47352459 0.61778185 0.86767512 0.43697289 0.04760624 0.69535200 0.43697289 0.45239376 0.13232488 0.56302711 0.95239376 0.30464800 0.56302711 0.54760624 0.21434371 0.64630343 0.06664530 0.13935286 0.64630343 0.43335470 0.78565629 0.35369657 0.93335470 0.86064714 0.35369657 0.56664530 0.76115851 0.09985366 0.02016748 0.13898782 0.09985366 0.47983252 0.23884149 0.90014634 0.97983252 0.86101218 0.90014634 0.52016748 0.73732247 0.28966516 0.28213262 0.97301238 0.28966516 0.21786738 0.26267753 0.71033484 0.71786738 0.02698762 0.71033484 0.78213262 0.13902917 0.48460783 0.27922604 0.37636299 0.48460783 0.22077396 0.86097083 0.51539217 0.72077396 0.62363701 0.51539217 0.77922604 0.91525957 0.88697855 0.17887590 0.19776187 0.88697855 0.32112410 0.08474043 0.11302145 0.82112410 0.80223813 0.11302145 0.67887590 0.96610329 0.37483829 0.08010512 0.65905842 0.37483829 0.41989488 0.03389671 0.62516171 0.91989488 0.34094158 0.62516171 0.58010512 0.70881728 0.64178690 0.05711991 0.64939582 0.64178690 0.44288009 0.29118272 0.35821310 0.94288009 0.35060418 0.35821310 0.55711991 0.27973515 0.41274111 0.06646099 0.30752374 0.41274111 0.43353901 0.72026485 0.58725889 0.93353901 0.69247626 0.58725889 0.56646099 0.32662515 0.59988113 0.08890895 0.07349373 0.59988113 0.41109105 0.67337485 0.40011887 0.91109105 0.92650627 0.40011887 0.58890895 0.66728510 0.25900528 0.05055877 0.07370962 0.25900528 0.44944123 0.33271490 0.74099472 0.94944123 0.92629038 0.74099472 0.55055877 0.69170899 0.06735520 0.99510780 0.24093581 0.06735520 0.50489220 0.30829101 0.93264480 0.00489220 0.75906419 0.93264480 0.49510780 0.74113013 0.18825375 0.31047369 0.07061612 0.18825375 0.18952631 0.25886987 0.81174625 0.68952631 0.92938388 0.81174625 0.81047369 0.67590399 0.51079788 0.29981495 0.81329812 0.51079788 0.20018505 0.32409601 0.48920212 0.70018505 0.18670188 0.48920212 0.79981495 0.28972409 0.26388494 0.29929540 0.44639096 0.26388494 0.20070460 0.71027591 0.73611506 0.70070460 0.55360904 0.73611506 0.79929540 0.07851846 0.42096910 0.26199605 0.50051246 0.42096910 0.23800395 0.92148154 0.57903090 0.73800395 0.49948754 0.57903090 0.76199605 0.00466584 0.66038405 0.15724295 0.33495012 0.66038405 0.34275705 0.99533416 0.33961595 0.84275705 0.66504988 0.33961595 0.65724295 0.78765482 0.10551595 0.15478922 0.10682924 0.10551595 0.34521078 0.21234518 0.89448405 0.84521078 0.89317076 0.89448405 0.65478922 M6_341_700_noD2_0.02_e5_accurate 1 10.134793 -0.000000 -0.143771 5.067397 3.607401 -0.071886 -4.105536 0.000000 24.583795 Mg S O H 4 4 40 48 Direct configuration= 38 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06026210 0.87947582 0.25000000 0.93973790 0.12052418 0.75000000 0.42283264 0.89327256 0.12339754 0.68389480 0.89327256 0.37660246 0.57716736 0.10672743 0.87660246 0.31610520 0.10672743 0.62339754 0.18051999 0.18885739 0.13528062 0.63062261 0.18885739 0.36471938 0.81948001 0.81114261 0.86471938 0.36937739 0.81114261 0.63528062 0.54872407 0.87892823 0.16793628 0.57234770 0.87892823 0.33206372 0.45127593 0.12107177 0.83206372 0.42765230 0.12107177 0.66793628 0.42201307 0.98081324 0.07015018 0.59717367 0.98081324 0.42984982 0.57798693 0.01918676 0.92984982 0.40282633 0.01918676 0.57015018 0.53606115 0.52649341 0.11777495 0.93744543 0.52649341 0.38222505 0.46393885 0.47350659 0.88222505 0.06255457 0.47350659 0.61777495 0.86774838 0.43690179 0.04759293 0.69534984 0.43690179 0.45240707 0.13225162 0.56309821 0.95240707 0.30465016 0.56309821 0.54759293 0.21426691 0.64642142 0.06665588 0.13931167 0.64642142 0.43334412 0.78573309 0.35357858 0.93334412 0.86068833 0.35357858 0.56665588 0.76113634 0.09990315 0.02019338 0.13896050 0.09990315 0.47980662 0.23886366 0.90009685 0.97980662 0.86103950 0.90009685 0.52019338 0.73734451 0.28969263 0.28212492 0.97296287 0.28969263 0.21787508 0.26265549 0.71030737 0.71787508 0.02703713 0.71030737 0.78212492 0.13900892 0.48471851 0.27925882 0.37627256 0.48471851 0.22074118 0.86099108 0.51528149 0.72074118 0.62372744 0.51528149 0.77925882 0.91524978 0.88695717 0.17887920 0.19779305 0.88695717 0.32112080 0.08475022 0.11304283 0.82112080 0.80220695 0.11304283 0.67887920 0.96609566 0.37487128 0.08008797 0.65903306 0.37487128 0.41991203 0.03390434 0.62512872 0.91991203 0.34096694 0.62512872 0.58008797 0.70883454 0.64181277 0.05710799 0.64935269 0.64181277 0.44289201 0.29116546 0.35818723 0.94289201 0.35064731 0.35818723 0.55710799 0.27971282 0.41279951 0.06646378 0.30748768 0.41279951 0.43353622 0.72028718 0.58720049 0.93353622 0.69251232 0.58720049 0.56646378 0.32654061 0.60001926 0.08892702 0.07344014 0.60001926 0.41107298 0.67345939 0.39998074 0.91107298 0.92655986 0.39998074 0.58892702 0.66723924 0.25913300 0.05057600 0.07362775 0.25913300 0.44942400 0.33276076 0.74086700 0.94942400 0.92637225 0.74086700 0.55057600 0.69171135 0.06737260 0.99512759 0.24091605 0.06737260 0.50487241 0.30828865 0.93262740 0.00487241 0.75908395 0.93262740 0.49512759 0.74098284 0.18844458 0.31045888 0.07057258 0.18844458 0.18954112 0.25901716 0.81155542 0.68954112 0.92942742 0.81155542 0.81045888 0.67582259 0.51091233 0.29979575 0.81326508 0.51091233 0.20020425 0.32417741 0.48908767 0.70020425 0.18673492 0.48908767 0.79979575 0.28972710 0.26399712 0.29932526 0.44627577 0.26399712 0.20067474 0.71027290 0.73600288 0.70067474 0.55372423 0.73600288 0.79932526 0.07846741 0.42113446 0.26204399 0.50039814 0.42113446 0.23795601 0.92153259 0.57886554 0.73795601 0.49960186 0.57886554 0.76204399 0.00467296 0.66035724 0.15725127 0.33496982 0.66035724 0.34274873 0.99532704 0.33964276 0.84274873 0.66503018 0.33964276 0.65725127 0.78765566 0.10549840 0.15479885 0.10684594 0.10549840 0.34520115 0.21234434 0.89450160 0.84520115 0.89315406 0.89450160 0.65479885 M6_341_700_noD2_0.02_e5_accurate 1 10.134567 -0.000000 -0.144106 5.067284 3.607374 -0.072053 -4.106247 0.000000 24.584453 Mg S O H 4 4 40 48 Direct configuration= 39 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06030164 0.87939674 0.25000000 0.93969836 0.12060326 0.75000000 0.42284244 0.89325645 0.12339898 0.68390111 0.89325645 0.37660102 0.57715756 0.10674354 0.87660102 0.31609889 0.10674354 0.62339898 0.18053662 0.18885494 0.13528842 0.63060843 0.18885494 0.36471158 0.81946338 0.81114506 0.86471158 0.36939157 0.81114506 0.63528842 0.54871491 0.87891490 0.16793521 0.57237020 0.87891490 0.33206479 0.45128509 0.12108510 0.83206479 0.42762980 0.12108510 0.66793521 0.42200698 0.98077613 0.07015510 0.59721688 0.98077613 0.42984490 0.57799302 0.01922387 0.92984490 0.40278312 0.01922387 0.57015510 0.53609490 0.52644349 0.11777148 0.93746161 0.52644349 0.38222852 0.46390510 0.47355651 0.88222852 0.06253839 0.47355651 0.61777148 0.86772144 0.43692784 0.04760003 0.69535073 0.43692784 0.45239997 0.13227856 0.56307216 0.95239997 0.30464927 0.56307216 0.54760003 0.21430402 0.64635358 0.06665065 0.13934241 0.64635358 0.43334935 0.78569598 0.35364642 0.93334935 0.86065759 0.35364642 0.56665065 0.76109564 0.09992431 0.02018146 0.13898003 0.09992431 0.47981854 0.23890436 0.90007569 0.97981854 0.86101997 0.90007569 0.52018146 0.73733119 0.28966750 0.28212471 0.97300131 0.28966750 0.21787529 0.26266881 0.71033250 0.71787529 0.02699869 0.71033250 0.78212471 0.13902909 0.48462698 0.27923550 0.37634391 0.48462698 0.22076450 0.86097091 0.51537302 0.72076450 0.62365609 0.51537302 0.77923550 0.91525328 0.88695139 0.17886875 0.19779532 0.88695139 0.32113125 0.08474672 0.11304861 0.82113125 0.80220468 0.11304861 0.67886875 0.96608895 0.37486976 0.08009714 0.65904128 0.37486976 0.41990286 0.03391105 0.62513024 0.91990286 0.34095872 0.62513024 0.58009714 0.70879790 0.64185576 0.05712357 0.64934634 0.64185576 0.44287643 0.29120210 0.35814424 0.94287643 0.35065366 0.35814424 0.55712357 0.27974497 0.41270695 0.06646490 0.30754808 0.41270695 0.43353510 0.72025503 0.58729305 0.93353510 0.69245192 0.58729305 0.56646490 0.32661282 0.59992653 0.08891756 0.07346066 0.59992653 0.41108244 0.67338718 0.40007347 0.91108244 0.92653934 0.40007347 0.58891756 0.66728234 0.25904634 0.05057098 0.07367132 0.25904634 0.44942902 0.33271766 0.74095366 0.94942902 0.92632868 0.74095366 0.55057098 0.69173064 0.06731225 0.99511111 0.24095711 0.06731225 0.50488889 0.30826936 0.93268775 0.00488889 0.75904289 0.93268775 0.49511111 0.74105256 0.18834709 0.31047203 0.07060036 0.18834709 0.18952797 0.25894744 0.81165291 0.68952797 0.92939964 0.81165291 0.81047203 0.67584874 0.51089310 0.29981124 0.81325815 0.51089310 0.20018876 0.32415126 0.48910690 0.70018876 0.18674185 0.48910690 0.79981124 0.28975869 0.26392264 0.29931732 0.44631866 0.26392264 0.20068268 0.71024131 0.73607736 0.70068268 0.55368134 0.73607736 0.79931732 0.07847160 0.42106165 0.26201937 0.50046676 0.42106165 0.23798063 0.92152840 0.57893835 0.73798063 0.49953324 0.57893835 0.76201937 0.00469534 0.66032080 0.15725317 0.33498387 0.66032080 0.34274683 0.99530466 0.33967920 0.84274683 0.66501613 0.33967920 0.65725317 0.78765158 0.10552477 0.15479949 0.10682365 0.10552477 0.34520051 0.21234842 0.89447523 0.84520051 0.89317635 0.89447523 0.65479949 M6_341_700_noD2_0.02_e5_accurate 1 10.133962 -0.000000 -0.145003 5.066981 3.607301 -0.072501 -4.108152 0.000000 24.586217 Mg S O H 4 4 40 48 Direct configuration= 40 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06040769 0.87918463 0.25000000 0.93959231 0.12081537 0.75000000 0.42286873 0.89321326 0.12340282 0.68391801 0.89321326 0.37659718 0.57713127 0.10678673 0.87659718 0.31608199 0.10678673 0.62340282 0.18058124 0.18884836 0.13530935 0.63057040 0.18884836 0.36469065 0.81941876 0.81115164 0.86469065 0.36942960 0.81115164 0.63530935 0.54869033 0.87887913 0.16793231 0.57243054 0.87887913 0.33206769 0.45130967 0.12112087 0.83206769 0.42756946 0.12112087 0.66793231 0.42199063 0.98067659 0.07016830 0.59733277 0.98067659 0.42983170 0.57800937 0.01932341 0.92983170 0.40266723 0.01932341 0.57016830 0.53618540 0.52630959 0.11776215 0.93750501 0.52630959 0.38223785 0.46381460 0.47369041 0.88223785 0.06249499 0.47369041 0.61776215 0.86764919 0.43699770 0.04761904 0.69535312 0.43699770 0.45238096 0.13235081 0.56300230 0.95238096 0.30464688 0.56300230 0.54761904 0.21440355 0.64617159 0.06663663 0.13942485 0.64617159 0.43336337 0.78559645 0.35382841 0.93336337 0.86057515 0.35382841 0.56663663 0.76098648 0.09998109 0.02014950 0.13903242 0.09998109 0.47985050 0.23901352 0.90001891 0.97985050 0.86096758 0.90001891 0.52014950 0.73729547 0.28960010 0.28212414 0.97310444 0.28960010 0.21787586 0.26270453 0.71039990 0.71787586 0.02689556 0.71039990 0.78212414 0.13908320 0.48438148 0.27917295 0.37653531 0.48438148 0.22082705 0.86091680 0.51561852 0.72082705 0.62346469 0.51561852 0.77917295 0.91526268 0.88693590 0.17884075 0.19780142 0.88693590 0.32115925 0.08473732 0.11306410 0.82115925 0.80219858 0.11306410 0.67884075 0.96607097 0.37486570 0.08012174 0.65906334 0.37486570 0.41987826 0.03392903 0.62513430 0.91987826 0.34093666 0.62513430 0.58012174 0.70869962 0.64197107 0.05716537 0.64932931 0.64197107 0.44283463 0.29130038 0.35802893 0.94283463 0.35067069 0.35802893 0.55716537 0.27983122 0.41245869 0.06646790 0.30771009 0.41245869 0.43353210 0.72016878 0.58754131 0.93353210 0.69228991 0.58754131 0.56646790 0.32680648 0.59967782 0.08889220 0.07351571 0.59967782 0.41110780 0.67319352 0.40032218 0.91110780 0.92648429 0.40032218 0.58889220 0.66739792 0.25881390 0.05055752 0.07378818 0.25881390 0.44944248 0.33260208 0.74118610 0.94944248 0.92621182 0.74118610 0.55055752 0.69178238 0.06715039 0.99506688 0.24106723 0.06715039 0.50493312 0.30821762 0.93284961 0.00493312 0.75893277 0.93284961 0.49506688 0.74123954 0.18808558 0.31050731 0.07067488 0.18808558 0.18949269 0.25876046 0.81191442 0.68949269 0.92932512 0.81191442 0.81050731 0.67591889 0.51084153 0.29985280 0.81323958 0.51084153 0.20014720 0.32408111 0.48915847 0.70014720 0.18676042 0.48915847 0.79985280 0.28984342 0.26372288 0.29929604 0.44643368 0.26372288 0.20070396 0.71015658 0.73627712 0.70070396 0.55356632 0.73627712 0.79929604 0.07848283 0.42086637 0.26195331 0.50065081 0.42086637 0.23804669 0.92151717 0.57913363 0.73804669 0.49934919 0.57913363 0.76195331 0.00475539 0.66022306 0.15725825 0.33502156 0.66022306 0.34274175 0.99524461 0.33977694 0.84274175 0.66497844 0.33977694 0.65725825 0.78764064 0.10559549 0.15480120 0.10676387 0.10559549 0.34519880 0.21235936 0.89440451 0.84519880 0.89323613 0.89440451 0.65480120 M6_341_700_noD2_0.02_e5_accurate 1 10.133799 -0.000000 -0.145323 5.066899 3.607267 -0.072662 -4.108854 0.000000 24.586842 Mg S O H 4 4 40 48 Direct configuration= 41 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06045707 0.87908588 0.25000000 0.93954293 0.12091412 0.75000000 0.42286957 0.89317950 0.12340463 0.68395092 0.89317950 0.37659537 0.57713043 0.10682049 0.87659537 0.31604908 0.10682049 0.62340463 0.18058864 0.18885863 0.13531722 0.63055272 0.18885863 0.36468278 0.81941136 0.81114137 0.86468278 0.36944728 0.81114137 0.63531722 0.54870308 0.87885746 0.16793705 0.57243945 0.87885746 0.33206295 0.45129692 0.12114254 0.83206295 0.42756055 0.12114254 0.66793705 0.42198445 0.98065508 0.07016715 0.59736046 0.98065508 0.42983285 0.57801555 0.01934492 0.92983285 0.40263954 0.01934492 0.57016715 0.53621426 0.52626981 0.11775751 0.93751593 0.52626981 0.38224249 0.46378574 0.47373019 0.88224249 0.06248407 0.47373019 0.61775751 0.86762626 0.43702748 0.04762795 0.69534627 0.43702748 0.45237205 0.13237374 0.56297252 0.95237205 0.30465373 0.56297252 0.54762795 0.21444801 0.64608388 0.06663520 0.13946811 0.64608388 0.43336480 0.78555199 0.35391612 0.93336480 0.86053189 0.35391612 0.56663520 0.76097021 0.09998395 0.02013923 0.13904582 0.09998395 0.47986077 0.23902979 0.90001605 0.97986077 0.86095418 0.90001605 0.52013923 0.73727646 0.28961903 0.28213020 0.97310450 0.28961903 0.21786980 0.26272354 0.71038097 0.71786980 0.02689550 0.71038097 0.78213020 0.13912586 0.48427328 0.27915770 0.37660085 0.48427328 0.22084230 0.86087414 0.51572672 0.72084230 0.62339915 0.51572672 0.77915770 0.91527170 0.88692493 0.17883585 0.19780337 0.88692493 0.32116415 0.08472830 0.11307507 0.82116415 0.80219663 0.11307507 0.67883585 0.96605630 0.37487358 0.08012657 0.65907013 0.37487358 0.41987343 0.03394370 0.62512642 0.91987343 0.34092987 0.62512642 0.58012657 0.70867733 0.64200324 0.05717922 0.64931943 0.64200324 0.44282078 0.29132267 0.35799676 0.94282078 0.35068057 0.35799676 0.55717922 0.27985428 0.41239927 0.06646968 0.30774645 0.41239927 0.43353032 0.72014572 0.58760073 0.93353032 0.69225355 0.58760073 0.56646968 0.32686169 0.59960225 0.08888278 0.07353607 0.59960225 0.41111722 0.67313831 0.40039775 0.91111722 0.92646393 0.40039775 0.58888278 0.66742037 0.25876185 0.05055829 0.07381778 0.25876185 0.44944171 0.33257963 0.74123815 0.94944171 0.92618222 0.74123815 0.55055829 0.69179243 0.06709077 0.99505121 0.24111680 0.06709077 0.50494879 0.30820757 0.93290923 0.00494879 0.75888320 0.93290923 0.49505121 0.74128756 0.18802030 0.31051647 0.07069213 0.18802030 0.18948353 0.25871244 0.81197970 0.68948353 0.92930787 0.81197970 0.81051647 0.67594483 0.51079311 0.29986170 0.81326205 0.51079311 0.20013830 0.32405517 0.48920689 0.70013830 0.18673795 0.48920689 0.79986170 0.28985455 0.26369399 0.29928928 0.44645145 0.26369399 0.20071072 0.71014545 0.73630601 0.70071072 0.55354855 0.73630601 0.79928928 0.07847932 0.42081088 0.26193494 0.50070980 0.42081088 0.23806506 0.92152068 0.57918912 0.73806506 0.49929020 0.57918912 0.76193494 0.00478354 0.66016813 0.15725954 0.33504834 0.66016813 0.34274046 0.99521646 0.33983187 0.84274046 0.66495166 0.33983187 0.65725954 0.78763014 0.10562847 0.15480107 0.10674139 0.10562847 0.34519893 0.21236986 0.89437153 0.84519893 0.89325861 0.89437153 0.65480107 M6_341_700_noD2_0.02_e5_accurate 1 10.133309 -0.000000 -0.146284 5.066655 3.607165 -0.073142 -4.110960 0.000000 24.588718 Mg S O H 4 4 40 48 Direct configuration= 42 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06060519 0.87878963 0.25000000 0.93939481 0.12121037 0.75000000 0.42287210 0.89307825 0.12341005 0.68404966 0.89307825 0.37658995 0.57712790 0.10692174 0.87658995 0.31595034 0.10692174 0.62341005 0.18061087 0.18888943 0.13534083 0.63049969 0.18888943 0.36465917 0.81938913 0.81111057 0.86465917 0.36950031 0.81111057 0.63534083 0.54874133 0.87879248 0.16795125 0.57246619 0.87879248 0.33204875 0.45125867 0.12120752 0.83204875 0.42753381 0.12120752 0.66795125 0.42196592 0.98059055 0.07016371 0.59744352 0.98059055 0.42983629 0.57803408 0.01940945 0.92983629 0.40255648 0.01940945 0.57016371 0.53630083 0.52615047 0.11774357 0.93754870 0.52615047 0.38225643 0.46369917 0.47384953 0.88225643 0.06245130 0.47384953 0.61774357 0.86755745 0.43711684 0.04765466 0.69532571 0.43711684 0.45234534 0.13244255 0.56288316 0.95234534 0.30467429 0.56288316 0.54765466 0.21458138 0.64582072 0.06663092 0.13959790 0.64582072 0.43336908 0.78541862 0.35417928 0.93336908 0.86040210 0.35417928 0.56663092 0.76092143 0.09999254 0.02010842 0.13908602 0.09999254 0.47989158 0.23907857 0.90000746 0.97989158 0.86091398 0.90000746 0.52010842 0.73721946 0.28967584 0.28214837 0.97310470 0.28967584 0.21785163 0.26278054 0.71032416 0.71785163 0.02689530 0.71032416 0.78214837 0.13925383 0.48394867 0.27911198 0.37679749 0.48394867 0.22088802 0.86074617 0.51605133 0.72088802 0.62320251 0.51605133 0.77911198 0.91529876 0.88689201 0.17882114 0.19780923 0.88689201 0.32117886 0.08470124 0.11310799 0.82117886 0.80219077 0.11310799 0.67882114 0.96601228 0.37489721 0.08014106 0.65909050 0.37489721 0.41985894 0.03398772 0.62510279 0.91985894 0.34090950 0.62510279 0.58014106 0.70861047 0.64209976 0.05722075 0.64928978 0.64209976 0.44277925 0.29138953 0.35790024 0.94277925 0.35071022 0.35790024 0.55722075 0.27992347 0.41222099 0.06647503 0.30785553 0.41222099 0.43352497 0.72007653 0.58777901 0.93352497 0.69214447 0.58777901 0.56647503 0.32702734 0.59937552 0.08885453 0.07359715 0.59937552 0.41114547 0.67297266 0.40062448 0.91114547 0.92640285 0.40062448 0.58885453 0.66748772 0.25860570 0.05056061 0.07390658 0.25860570 0.44943939 0.33251228 0.74139430 0.94943939 0.92609342 0.74139430 0.55056061 0.69182258 0.06691191 0.99500421 0.24126551 0.06691191 0.50499579 0.30817742 0.93308809 0.00499579 0.75873449 0.93308809 0.49500421 0.74143164 0.18782447 0.31054396 0.07074389 0.18782447 0.18945604 0.25856836 0.81217553 0.68945604 0.92925611 0.81217553 0.81054396 0.67602266 0.51064786 0.29988841 0.81332948 0.51064786 0.20011159 0.32397734 0.48935214 0.70011159 0.18667052 0.48935214 0.79988841 0.28988794 0.26360731 0.29926903 0.44650474 0.26360731 0.20073097 0.71011206 0.73639269 0.70073097 0.55349526 0.73639269 0.79926903 0.07846878 0.42064443 0.26187983 0.50088680 0.42064443 0.23812017 0.92153122 0.57935557 0.73812017 0.49911320 0.57935557 0.76187983 0.00486801 0.66000332 0.15726339 0.33512867 0.66000332 0.34273661 0.99513199 0.33999668 0.84273661 0.66487133 0.33999668 0.65726339 0.78759863 0.10572741 0.15480067 0.10667396 0.10572741 0.34519933 0.21240137 0.89427259 0.84519933 0.89332604 0.89427259 0.65480067 M6_341_700_noD2_0.02_e5_accurate 1 10.133163 -0.000000 -0.146570 5.066582 3.607134 -0.073285 -4.111588 0.000000 24.589278 Mg S O H 4 4 40 48 Direct configuration= 43 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06064933 0.87870135 0.25000000 0.93935067 0.12129865 0.75000000 0.42287285 0.89304807 0.12341167 0.68407908 0.89304807 0.37658833 0.57712715 0.10695192 0.87658833 0.31592092 0.10695192 0.62341167 0.18061749 0.18889862 0.13534786 0.63048388 0.18889862 0.36465214 0.81938251 0.81110138 0.86465214 0.36951612 0.81110138 0.63534786 0.54875273 0.87877311 0.16795549 0.57247416 0.87877311 0.33204451 0.45124727 0.12122689 0.83204451 0.42752584 0.12122689 0.66795549 0.42196039 0.98057132 0.07016268 0.59746827 0.98057132 0.42983732 0.57803961 0.01942868 0.92983732 0.40253173 0.01942868 0.57016268 0.53632663 0.52611490 0.11773942 0.93755847 0.52611490 0.38226058 0.46367337 0.47388510 0.88226058 0.06244153 0.47388510 0.61773942 0.86753695 0.43714347 0.04766261 0.69531959 0.43714347 0.45233739 0.13246305 0.56285653 0.95233739 0.30468041 0.56285653 0.54766261 0.21462112 0.64574230 0.06662965 0.13963658 0.64574230 0.43337035 0.78537888 0.35425770 0.93337035 0.86036342 0.35425770 0.56662965 0.76090689 0.09999510 0.02009924 0.13909800 0.09999510 0.47990076 0.23909311 0.90000490 0.97990076 0.86090200 0.90000490 0.52009924 0.73720247 0.28969277 0.28215378 0.97310476 0.28969277 0.21784622 0.26279753 0.71030723 0.71784622 0.02689524 0.71030723 0.78215378 0.13929197 0.48385193 0.27909835 0.37685609 0.48385193 0.22090165 0.86070803 0.51614807 0.72090165 0.62314391 0.51614807 0.77909835 0.91530682 0.88688220 0.17881676 0.19781098 0.88688220 0.32118324 0.08469318 0.11311780 0.82118324 0.80218902 0.11311780 0.67881676 0.96599917 0.37490426 0.08014537 0.65909658 0.37490426 0.41985463 0.03400083 0.62509574 0.91985463 0.34090342 0.62509574 0.58014537 0.70859054 0.64212852 0.05723313 0.64928094 0.64212852 0.44276687 0.29140946 0.35787148 0.94276687 0.35071906 0.35787148 0.55723313 0.27994409 0.41216787 0.06647662 0.30788804 0.41216787 0.43352338 0.72005591 0.58783213 0.93352338 0.69211196 0.58783213 0.56647662 0.32707670 0.59930796 0.08884611 0.07361535 0.59930796 0.41115389 0.67292330 0.40069204 0.91115389 0.92638465 0.40069204 0.58884611 0.66750779 0.25855917 0.05056131 0.07393304 0.25855917 0.44943869 0.33249221 0.74144083 0.94943869 0.92606696 0.74144083 0.55056131 0.69183156 0.06685861 0.99499020 0.24130983 0.06685861 0.50500980 0.30816844 0.93314139 0.00500980 0.75869017 0.93314139 0.49499020 0.74147457 0.18776611 0.31055216 0.07075932 0.18776611 0.18944784 0.25852543 0.81223389 0.68944784 0.92924068 0.81223389 0.81055216 0.67604585 0.51060457 0.29989637 0.81334958 0.51060457 0.20010363 0.32395415 0.48939543 0.70010363 0.18665042 0.48939543 0.79989637 0.28989788 0.26358148 0.29926300 0.44652063 0.26358148 0.20073700 0.71010212 0.73641852 0.70073700 0.55347937 0.73641852 0.79926300 0.07846564 0.42059483 0.26186340 0.50093954 0.42059483 0.23813660 0.92153436 0.57940517 0.73813660 0.49906046 0.57940517 0.76186340 0.00489319 0.65995421 0.15726453 0.33515261 0.65995421 0.34273547 0.99510681 0.34004579 0.84273547 0.66484739 0.34004579 0.65726453 0.78758924 0.10575689 0.15480055 0.10665387 0.10575689 0.34519945 0.21241076 0.89424311 0.84519945 0.89334613 0.89424311 0.65480055 M6_341_700_noD2_0.02_e5_accurate 1 10.132930 -0.000000 -0.146973 5.066465 3.607085 -0.073486 -4.112470 0.000000 24.589232 Mg S O H 4 4 40 48 Direct configuration= 44 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.06071241 0.87857519 0.25000000 0.93928759 0.12142481 0.75000000 0.42288805 0.89304814 0.12341718 0.68406381 0.89304814 0.37658282 0.57711195 0.10695185 0.87658282 0.31593619 0.10695185 0.62341718 0.18061417 0.18890464 0.13535538 0.63048118 0.18890464 0.36464462 0.81938583 0.81109536 0.86464462 0.36951882 0.81109536 0.63535538 0.54877898 0.87872604 0.16795897 0.57249498 0.87872604 0.33204103 0.45122102 0.12127396 0.83204103 0.42750502 0.12127396 0.66795897 0.42194752 0.98055973 0.07016121 0.59749274 0.98055973 0.42983879 0.57805248 0.01944027 0.92983879 0.40250726 0.01944027 0.57016121 0.53635579 0.52604570 0.11773318 0.93759851 0.52604570 0.38226682 0.46364421 0.47395430 0.88226682 0.06240149 0.47395430 0.61773318 0.86749274 0.43719763 0.04767165 0.69530964 0.43719763 0.45232835 0.13250726 0.56280237 0.95232835 0.30469036 0.56280237 0.54767165 0.21467224 0.64565465 0.06663145 0.13967311 0.64565465 0.43336855 0.78532776 0.35434535 0.93336855 0.86032689 0.35434535 0.56663145 0.76090491 0.09998648 0.02008985 0.13910860 0.09998648 0.47991015 0.23909509 0.90001352 0.97991015 0.86089140 0.90001352 0.52008985 0.73720664 0.28967010 0.28216655 0.97312326 0.28967010 0.21783345 0.26279336 0.71032990 0.71783345 0.02687674 0.71032990 0.78216655 0.13931009 0.48376690 0.27907953 0.37692300 0.48376690 0.22092047 0.86068991 0.51623310 0.72092047 0.62307700 0.51623310 0.77907953 0.91532609 0.88686405 0.17881744 0.19780986 0.88686405 0.32118256 0.08467391 0.11313595 0.82118256 0.80219014 0.11313595 0.67881744 0.96598587 0.37491843 0.08015114 0.65909571 0.37491843 0.41984886 0.03401413 0.62508157 0.91984886 0.34090429 0.62508157 0.58015114 0.70858850 0.64214196 0.05724651 0.64926955 0.64214196 0.44275349 0.29141150 0.35785804 0.94275349 0.35073045 0.35785804 0.55724651 0.27997259 0.41210720 0.06648009 0.30792020 0.41210720 0.43351991 0.72002741 0.58789280 0.93351991 0.69207980 0.58789280 0.56648009 0.32712006 0.59922573 0.08883333 0.07365422 0.59922573 0.41116667 0.67287994 0.40077427 0.91116667 0.92634578 0.40077427 0.58883333 0.66752285 0.25850284 0.05056022 0.07397431 0.25850284 0.44943978 0.33247715 0.74149716 0.94943978 0.92602569 0.74149716 0.55056022 0.69183508 0.06680753 0.99497861 0.24135738 0.06680753 0.50502139 0.30816492 0.93319247 0.00502139 0.75864262 0.93319247 0.49497861 0.74150101 0.18774452 0.31055457 0.07075447 0.18774452 0.18944543 0.25849899 0.81225548 0.68944543 0.92924553 0.81225548 0.81055457 0.67605726 0.51057219 0.29990310 0.81337055 0.51057219 0.20009690 0.32394274 0.48942781 0.70009690 0.18662945 0.48942781 0.79990310 0.28992222 0.26353633 0.29925973 0.44654144 0.26353633 0.20074027 0.71007778 0.73646367 0.70074027 0.55345856 0.73646367 0.79925973 0.07847656 0.42054452 0.26185361 0.50097894 0.42054452 0.23814639 0.92152344 0.57945548 0.73814639 0.49902106 0.57945548 0.76185361 0.00491644 0.65990166 0.15726559 0.33518191 0.65990166 0.34273441 0.99508356 0.34009834 0.84273441 0.66481809 0.34009834 0.65726559 0.78759039 0.10576073 0.15480045 0.10664888 0.10576073 0.34519955 0.21240961 0.89423927 0.84519955 0.89335112 0.89423927 0.65480045