!BIOSYM archive 3 PBC=ON Optimized structure of hydronium alunite at the AM05/TZ2P level from Gale et al !DATE Wed Feb 24 11:08:07 2010 PBC 7.0569 7.0351 16.9607 90.0161 90.0253 119.5894 (P1) S 3.612518012 2.022695788 10.833376724 CORE 1 ? S 6.000 O 3.597133746 2.016402086 12.322407628 CORE 1 ? O -2.000 O 4.965229115 1.248840894 8.041306568 CORE 1 ? O -2.000 H 5.722033387 0.807284282 7.579458649 CORE 1 ? H 1.000 O 3.649196516 3.601510207 8.123612463 CORE 1 ? O -2.000 H 3.639592216 4.336096365 7.464569306 CORE 1 ? H 1.000 O 2.328356718 1.278997602 7.894844977 CORE 1 ? O -2.000 H 1.513849939 0.840027613 7.532618342 CORE 1 ? H 1.000 Al -1.666084953 3.016057441 8.498787436 CORE 1 ? Al 3.000 O -1.139159087 3.385397373 6.679904729 CORE 1 ? O -2.000 Al 3.652651387 -0.004149792 8.481046841 CORE 1 ? Al 3.000 O 0.104841733 5.485848044 6.645282600 CORE 1 ? O -2.000 Al 1.864254548 3.085074655 8.506256268 CORE 1 ? Al 3.000 O 1.327725869 3.363433468 6.647670502 CORE 1 ? O -2.000 O 2.391707014 2.730143297 10.329873057 CORE 1 ? O -2.000 O 3.602784593 0.610566940 10.324040937 CORE 1 ? O -2.000 O 4.858082200 2.715038555 10.357835043 CORE 1 ? O -2.000 S 0.092331871 4.062108153 6.159245272 CORE 1 ? S 6.000 O 0.072319280 4.039346513 4.672639925 CORE 1 ? O -2.000 O 1.466587635 4.856255531 8.901614353 CORE 1 ? O -2.000 H 2.165392870 5.249101357 9.478356024 CORE 1 ? H 1.000 O 0.110050030 2.505513602 8.917764200 CORE 1 ? O -2.000 H 0.099647312 1.670093375 9.449521239 CORE 1 ? H 1.000 O -1.165248662 4.828363146 9.104991271 CORE 1 ? O -2.000 H -1.987484996 5.277437467 9.432940928 CORE 1 ? H 1.000 S 3.582352044 6.093712525 5.186649244 CORE 2 ? S 6.000 O -3.448111410 6.107460595 6.667147708 CORE 2 ? O -2.000 O -2.105567507 5.286902051 2.405117984 CORE 2 ? O -2.000 H -1.359108543 4.851930356 1.921049629 CORE 2 ? H 1.000 O 0.035339552 1.439389489 2.225174364 CORE 2 ? O -2.000 H 0.016594268 2.374306388 1.894191448 CORE 2 ? H 1.000 O 2.246686923 5.270303200 2.452695066 CORE 2 ? O -2.000 H 1.602593753 4.907457573 1.797112918 CORE 2 ? H 1.000 Al 1.810964605 0.930599620 2.845227152 CORE 2 ? Al 3.000 O 2.324908219 1.290693895 1.003472886 CORE 2 ? O -2.000 Al 3.613148721 4.043222064 2.851610157 CORE 2 ? Al 3.000 O 3.549932574 3.408006624 1.022924142 CORE 2 ? O -2.000 Al 5.293618573 0.946049381 2.812920842 CORE 2 ? Al 3.000 O 4.772797172 1.270838117 0.978500231 CORE 2 ? O -2.000 O 5.812917242 0.692633711 4.693372734 CORE 2 ? O -2.000 O 3.586700090 4.684710451 4.689155615 CORE 2 ? O -2.000 O 1.197803560 0.705907016 4.657314539 CORE 2 ? O -2.000 S 3.549502779 2.003385364 0.502541654 CORE 2 ? S 6.000 O 3.536405713 2.015933116 15.976801691 CORE 2 ? O -2.000 O 4.940332331 2.751583499 3.253015255 CORE 2 ? O -2.000 H -1.431716092 3.143729932 3.849417478 CORE 2 ? H 1.000 O 3.551917658 0.425896967 3.287093623 CORE 2 ? O -2.000 H 0.090532386 5.670844932 3.756896808 CORE 2 ? H 1.000 O 2.282116151 2.717022740 3.439723158 CORE 2 ? O -2.000 H 1.502166312 3.205595053 3.821453457 CORE 2 ? H 1.000 Al -1.729230459 5.125511520 14.110040510 CORE 3 ? Al 3.000 O -1.217005219 4.858451601 15.990467808 CORE 3 ? O -2.000 Al 0.065778228 2.098064634 14.158379807 CORE 3 ? Al 3.000 O 0.018728168 2.725942524 15.984523238 CORE 3 ? O -2.000 Al 1.837438459 5.109484029 14.120672519 CORE 3 ? Al 3.000 O 1.226233846 4.856060216 15.945383955 CORE 3 ? O -2.000 S 0.003670565 0.080438514 11.788541860 CORE 3 ? S 6.000 O 0.006477521 0.075147688 10.308588345 CORE 3 ? O -2.000 O 1.382165293 0.807895207 14.562041532 CORE 3 ? O -2.000 H 2.112547808 1.223576706 15.088495625 CORE 3 ? H 1.000 O 3.582725088 4.596084320 14.563170099 CORE 3 ? O -2.000 H 3.579905853 3.763326971 15.095465133 CORE 3 ? H 1.000 O 5.794710735 0.781671769 14.733120281 CORE 3 ? O -2.000 H 5.006756137 1.250801195 15.121623005 CORE 3 ? H 1.000 S 0.028206574 4.141188443 16.480823001 CORE 3 ? S 6.000 O 0.053209684 4.144539417 1.000067509 CORE 3 ? O -2.000 O 1.401343121 3.335343478 13.698074298 CORE 3 ? O -2.000 H 2.119054033 2.905659515 13.169620024 CORE 3 ? H 1.000 O 0.061591174 5.603094280 13.538917422 CORE 3 ? O -2.000 H 3.525238989 0.401958982 13.143085794 CORE 3 ? H 1.000 O -1.301223381 3.325753727 13.710770769 CORE 3 ? O -2.000 H 5.018686693 2.904601488 13.199546064 CORE 3 ? H 1.000 O 2.360334739 5.519539849 12.309412478 CORE 3 ? O -2.000 O 0.014990801 1.511998528 12.287650661 CORE 3 ? O -2.000 O -2.251042257 5.482412375 12.286762427 CORE 3 ? O -2.000 H -0.116176667 3.194019637 11.520132883 CORE 4 ? H 1.000 H -0.484817984 4.452538219 10.445669121 CORE 4 ? H 1.000 H -0.003169703 4.733164174 12.122185746 CORE 4 ? H 1.000 O 0.059210840 4.144102790 11.286606213 CORE 4 ? O -2.000 H 4.286058511 1.405247479 5.444915529 CORE 5 ? H 1.000 H 3.015210414 1.701355746 6.497477717 CORE 5 ? H 1.000 H 2.984294916 2.238957705 4.822123242 CORE 5 ? H 1.000 O 3.539592718 2.024914014 5.667402792 CORE 5 ? O -2.000 H -0.492792702 0.383390696 16.123677464 CORE 6 ? H 1.000 H 0.877075359 -0.342243565 16.738099117 CORE 6 ? H 1.000 H 0.010204525 0.641846713 17.793530215 CORE 6 ? H 1.000 O -0.023006379 0.018748893 16.966238717 CORE 6 ? O -2.000 end end