Document AM-97-648 Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study Michael Haiber, Pietro Ballone, and Michele Parrinello American Mineralogist 82(9-10)913-922 Table 7. Atomic coordinates for all optimized hydrogenated structures ************************* * Protonated Structures * ************************* Relaxed geometries for the protonated structures. Several stable or metastable position correspond to each O atom. The geometries for the ones having the highest absorption energy are given below. Coordinates are given in Angstrom and refer to a simulation box of 56 atoms + 1 proton. ------- Olivine ------- H close to O1: a= 10.1960[A], b= 5.9789[A], c= 9.5068[A] H 3.805122362 4.472171666 6.722868341 Mg1 10.170296685 .012693369 .014988939 Mg1 5.104593216 .007039642 2.374061063 Mg1 10.170713147 2.977156152 .014958246 Mg1 5.105209707 2.982649009 2.374088051 Mg2 2.800341183 1.495609780 4.718335282 Mg2 2.231473791 4.482907080 2.295979938 Mg2 7.368833647 4.484270240 .074730376 Mg2 7.941670924 1.496450113 2.416226415 Mg1 10.172834618 .013291868 4.735435107 Mg1 5.257483035 .072926941 7.207086992 Mg1 10.173173820 2.976399958 4.735353085 Mg1 5.259002302 2.912138291 7.209305832 Mg2 2.803828988 1.495104416 9.457692649 Mg2 1.993153108 4.477552867 7.171712039 Mg2 7.371688027 4.483841607 4.790662665 Mg2 7.960868407 1.496012484 7.130330927 O1 .973640700 1.495444148 3.635900024 O1 4.117964396 4.484607326 1.243482869 O1 9.221688703 4.484487203 1.115124109 O1 6.046277975 1.494590056 3.483060477 O2 4.550379794 1.495956920 1.025357168 O2 .515936462 4.484038461 3.410743148 O2 5.623432743 4.483580723 3.707697172 O2 9.678018668 1.495651056 1.344391102 O3 1.678112873 .198065659 1.297500199 O3 3.406293299 5.787252184 3.705988988 O3 8.514831000 3.185021111 3.434374076 O3 6.755747696 2.798725605 1.082248458 O3 8.516450811 5.785929241 3.434163464 O3 6.754394061 .190688932 1.083336975 O3 1.680525920 2.789376106 1.297237198 O3 3.405547688 3.182786926 3.707155294 O1 .976677647 1.495380117 8.391621661 O1 4.449877969 4.485962548 5.967521621 O1 9.237920678 4.483887116 5.876179320 O1 6.133195827 1.492563837 8.291400299 O2 4.584487897 1.496282364 5.814321175 O2 .420575063 4.484351733 8.235944137 O2 5.641144826 4.483126159 8.476529698 O2 9.701855446 1.494967359 6.085551904 O3 1.686340517 .180975888 6.082201685 O3 3.437471349 5.766366097 8.363062507 O3 8.464796256 3.178124347 8.182121015 O3 6.797388105 2.784176413 5.795713195 O3 8.467101351 5.792870985 8.182701523 O3 6.797038319 .205587381 5.795802096 O3 1.685439329 2.804760869 6.079075307 O3 3.434832873 3.207595273 8.356131347 Si .985046581 1.494123851 2.017798998 Si 4.120469519 4.484815822 4.320364015 Si 9.209705490 4.485385216 2.726234177 Si 6.072577543 1.494442945 .392340295 Si .994522554 1.493242771 6.779307185 Si 4.127831430 4.485837662 9.136562115 Si 9.143104331 4.485401621 7.488193223 Si 6.079142513 1.494908091 5.091835817 H close to O2: a= 10.1960[A], b= 5.9789[A], c= 9.5068[A] H 6.009999187 3.522393674 4.296998204 Mg1 .011464091 .002863906 .005687065 Mg1 5.083293312 .024600910 2.323648487 Mg1 .006846492 2.986333140 .002075961 Mg1 4.982776141 2.947811700 2.244431748 Mg2 2.800113107 1.485011952 4.727140787 Mg2 2.236705235 4.482435054 2.297734689 Mg2 7.386186948 4.487705657 .042628382 Mg2 7.934423316 1.506077430 2.404503557 Mg1 .017673983 .006518931 4.753920318 Mg1 5.084728440 .009828934 7.157996830 Mg1 .010305193 2.984413815 4.755924841 Mg1 5.089985285 2.986390820 7.143722280 Mg2 2.803721565 1.487696467 9.439871555 Mg2 2.264434639 4.474265620 7.107655692 Mg2 7.547772733 4.586726316 4.900359469 Mg2 7.955490382 1.478039516 7.186024689 O1 .964900813 1.490357698 3.649974015 O1 4.133249673 4.498766515 1.273491439 O1 9.227387410 4.487398205 1.114102797 O1 6.003369658 1.504379301 3.469461157 O2 4.563654199 1.462518226 .957488101 O2 .524469441 4.484256482 3.411365989 O2 5.650014362 4.384355802 3.827936240 O2 9.672449609 1.501864123 1.344822911 O3 1.677358267 .198628704 1.332539125 O3 3.520776509 5.792351862 3.685646895 O3 8.501212101 3.205481740 3.449735026 O3 6.740564549 2.796413631 1.049435780 O3 8.525301825 5.795762937 3.444347475 O3 6.773127985 .198154561 1.061469265 O3 1.684102627 2.786455578 1.323736266 O3 3.415490924 3.182083650 3.683757733 O1 .968378035 1.490762519 8.394152714 O1 4.107028424 4.476457471 6.036981394 O1 9.286877488 4.489992760 5.895934027 O1 6.098678669 1.501346588 8.206853690 O2 4.554103612 1.474093972 5.797811911 O2 .541338546 4.476980298 8.187418077 O2 5.635397964 4.491622625 8.475142196 O2 9.673246550 1.494943546 6.097872733 O3 1.679095555 .187462540 6.065193936 O3 3.419132720 5.772570697 8.446980983 O3 8.515763939 3.183448926 8.170990306 O3 6.673782412 2.864534586 5.660358714 O3 8.535194789 5.780176029 8.198891164 O3 6.791856088 .233786165 5.825925497 O3 1.685114943 2.784740516 6.076163246 O3 3.441256023 3.180516757 8.465252407 Si .975129804 1.495550512 2.033438295 Si 4.032725094 4.468778583 4.442776942 Si 9.216920818 4.489465700 2.726956504 Si 6.091313584 1.487421824 .317773434 Si .983099210 1.487233437 6.781072519 Si 4.130051857 4.487395030 9.154301716 Si 9.241976820 4.482980107 7.509329611 Si 6.035171608 1.467585095 5.088931164 H close to O3: a= 10.1960[A], b= 5.9789[A], c= 9.5068[A] H 2.820268930 2.851756549 2.803468090 Mg1 10.183711851 .015329199 9.479563259 Mg1 5.117873971 .005255786 2.355666341 Mg1 10.101453932 3.015081209 9.465481330 Mg1 5.231360212 3.013383610 2.320193490 Mg2 2.788523602 1.363527201 4.830191128 Mg2 2.199780851 4.705360391 2.256044538 Mg2 7.374596913 4.505242583 .000084668 Mg2 7.941095709 1.512364582 2.424198467 Mg1 10.171939779 5.970982057 4.778422801 Mg1 5.103021031 5.977359169 7.129299561 Mg1 10.189181424 2.988918698 4.765959095 Mg1 5.099657053 2.974437770 7.126809254 Mg2 2.861631521 1.495701857 9.447309667 Mg2 2.273480390 4.471890144 7.114855146 Mg2 7.368565883 4.473872970 4.798607728 Mg2 7.904940749 1.489095082 7.152551069 O1 .966583595 1.443562047 3.687299515 O1 4.118374508 4.497983333 1.283968614 O1 9.253912936 4.514539694 1.105230615 O1 6.071132360 1.487556235 3.470772987 O2 4.600212921 1.512443430 1.028729613 O2 .536349465 4.474441836 3.399273766 O2 5.589509852 4.470414799 3.711969747 O2 9.718745717 1.611811228 1.365696297 O3 1.631888733 .265099685 1.231640417 O3 3.333556862 5.684883951 3.684857892 O3 8.514435175 3.197950493 3.437523208 O3 6.826132999 2.784597638 1.017695744 O3 8.539192721 5.794996689 3.414686575 O3 6.782128757 .189386627 1.047407445 O3 1.943505193 2.768679994 1.640010012 O3 3.466593547 3.032811814 3.674482319 O1 .965099783 1.542937254 8.437002293 O1 4.096418425 4.429146401 5.985188195 O1 9.216546161 4.484494082 5.846906836 O1 6.062628486 1.485428944 8.223890014 O2 4.563572176 1.460231123 5.767472077 O2 .508290913 4.485031197 8.155459491 O2 5.618483880 4.469914726 8.469368875 O2 9.658959300 1.497691562 6.122989590 O3 1.641402806 .176837724 6.135526322 O3 3.434608502 5.781728105 8.450077198 O3 8.488268960 3.204301146 8.150819667 O3 6.743956574 2.784282248 5.789571037 O3 8.524230771 5.801278549 8.178518908 O3 6.768205581 .180680607 5.794582344 O3 1.679305638 2.770933759 6.076105037 O3 3.408488325 3.190582761 8.473783269 Si .984626944 1.509085802 2.078672874 Si 4.101490057 4.443871810 4.385026798 Si 9.219581520 4.486826165 2.724133874 Si 6.097652066 1.486591546 .329644462 Si .954768661 1.502562107 6.814446654 Si 4.125010916 4.483328305 9.164886844 Si 9.201844036 4.499751313 7.459022870 Si 6.071545118 1.475605831 5.086782706 ----------- Beta-spinel ----------- H close to O1: a= 8.2478[A], b= 11.4437[A], c= 5.6958[A] H 7.363497955 5.721937983 4.271993003 Mg1 6.488292115 .000105835 1.423962389 Mg1 1.760466044 .000105835 4.272011916 Mg2 2.076966807 8.601358922 4.271958998 Mg2 2.076966807 2.842474255 4.271958998 Mg3 .019632467 4.220662834 .058262388 Mg3 .019685384 7.223329096 2.789768226 Mg3 .019632467 7.223117425 .058262388 Mg3 .019685384 4.220504081 2.789768226 Mg1 2.423736495 5.721937983 4.271834250 Mg1 5.903392777 5.721937983 1.424121142 Mg2 6.155122276 2.853163631 1.424015307 Mg2 6.155122276 8.590712336 1.424015307 Mg3 4.124934715 10.045737415 2.848718544 Mg3 4.124934715 1.398244387 5.695108709 Mg3 4.124934715 1.398138552 2.848718544 Mg3 4.124934715 10.045631580 5.695108709 O2 .310362311 .000052918 1.423803636 O2 7.935432457 .000105835 4.272117751 O1 4.475937819 .000105835 1.423909472 O1 3.773084928 .000105835 4.272011916 O3 .040429123 2.698008934 1.423644883 O3 .040482040 8.745824243 1.423644883 O3 8.204942303 8.702590482 4.272329422 O3 8.204942303 2.741242695 4.272329422 O4 2.095593838 4.293054248 .057468622 O4 2.095488002 7.150831847 2.790614910 O4 6.158244420 7.163532095 2.930793897 O4 6.158085667 4.280301082 5.612999352 O4 6.158138584 7.163532095 5.612999352 O4 6.158244420 4.280301082 2.930793897 O4 2.095488002 4.293001330 2.790614910 O4 2.095593838 7.150778929 .057468622 O2 4.455882011 5.721937983 4.271728415 O2 3.803195099 5.721937983 1.424226978 O1 .127796246 5.721937983 4.271834250 O1 7.951096096 5.721937983 1.423909472 O3 4.175629872 8.447834546 4.271463826 O3 4.175629872 2.996041421 4.271463826 O3 4.048839062 3.010540871 1.424491566 O3 4.048839062 8.433335096 1.424491566 O4 6.247040320 9.972763907 2.919681180 O4 6.246934485 1.471112060 5.624251909 O4 2.005845419 1.462327722 .071472900 O4 2.005739583 9.981548245 2.776485884 O4 2.005739583 1.462327722 2.776485884 O4 2.005845419 9.981548245 .071472900 O4 6.246934485 9.972763907 5.624251909 O4 6.247040320 1.471059142 2.919681180 Si 1.123072347 1.472593756 1.423962389 Si 1.123072347 9.971239422 1.423962389 Si 7.134893491 9.952241967 4.272011916 Si 7.134893491 1.491591210 4.272011916 Si 5.241762773 7.224536075 4.271887168 Si 5.241709856 4.219339892 4.271887168 Si 2.987733342 4.243099939 1.424068225 Si 2.987786260 7.200776027 1.424068225 H close to O2: a= 8.2478[A], b= 11.4437[A], c= 5.6958[A] H 4.069129825 5.721913112 2.683109427 Mg1 6.482532023 .000094194 1.424657199 Mg1 1.765856770 .000071968 4.269665545 Mg2 2.051681143 8.607367727 4.283713607 Mg2 2.051680084 2.836471801 4.283705669 Mg3 8.245229077 4.304922630 5.692747913 Mg3 8.241094088 7.141002384 2.851065973 Mg3 8.245234369 7.138917427 5.692756909 Mg3 8.241088796 4.302832910 2.851061740 Mg1 2.300167845 5.721917345 4.303282710 Mg1 5.980321354 5.721917875 1.381561553 Mg2 6.199678979 2.839998236 1.411020307 Mg2 6.199670512 8.603845450 1.411011311 Mg3 4.129913212 10.054358237 2.851096666 Mg3 4.128642129 1.392879591 5.692970834 Mg3 4.129905275 1.389483862 2.851092961 Mg3 4.128656946 10.050961450 5.692967130 O2 .299494073 .000073556 1.423197729 O2 7.948950283 .000092606 4.272654866 O1 4.472290731 .000077789 1.423688805 O1 3.776805571 .000084139 4.272431024 O3 .066269894 2.749120024 1.417184161 O3 .066277832 8.694706274 1.417186807 O3 8.188290161 8.696318147 4.278029717 O3 8.188283811 2.747538314 4.278024954 O4 2.169859596 4.298150222 .081047162 O4 2.116242324 7.190866204 2.806331466 O4 6.120262211 7.182467636 2.885251866 O4 6.083405563 4.290865043 5.611157816 O4 6.083412971 7.152956493 5.611154112 O4 6.120256920 4.261383534 2.885253983 O4 2.116220099 4.252988670 2.806320883 O4 2.169862242 7.145667609 .081051395 O2 4.404347579 5.721923166 4.116309659 O2 3.834767386 5.721910466 1.617668689 O1 .315213805 5.721921050 4.275663375 O1 7.956299493 5.721912583 1.419523653 O3 4.163766782 8.459211322 4.261050152 O3 4.163754611 2.984643477 4.261042744 O3 4.081571306 2.969803238 1.433725705 O3 4.081582418 8.474022457 1.433721472 O4 6.256253292 9.980727491 2.916941101 O4 6.247260458 1.460727491 5.619488787 O4 2.003629754 1.462158914 .077560552 O4 1.996975883 9.981152950 2.776291676 O4 1.996972179 1.462687033 2.776285855 O4 2.003652509 9.981673660 .077575898 O4 6.247276333 9.983131013 5.619493550 O4 6.256244825 1.463131012 2.916943218 Si 1.106523395 1.483625509 1.425728782 Si 1.106529745 9.960202377 1.425733545 Si 7.141906145 9.957177601 4.270330721 Si 7.141897678 1.486681506 4.270333896 Si 5.244836234 7.251843725 4.242013010 Si 5.244829883 4.192002079 4.242017243 Si 2.970877996 4.135080626 1.451973315 Si 2.970888580 7.308748244 1.451971199 H close to O3: a= 8.2478[A], b= 11.4437[A], c= 5.6958[A] H 3.139660059 2.340073612 1.379723192 Mg1 6.485011217 11.433937567 1.424967826 Mg1 1.760571879 11.426317419 4.270053961 Mg2 2.056170151 8.591780818 4.287728473 Mg2 2.048761673 2.853057795 4.287146378 Mg3 8.240873421 4.317502225 5.693910515 Mg3 8.245688932 7.141835838 2.848295203 Mg3 8.245477261 7.135750303 5.695339293 Mg3 8.240979256 4.311840031 2.849723980 Mg1 2.330178002 5.735961174 4.289720433 Mg1 5.932074170 5.736966610 1.406129124 Mg2 6.239208501 2.841892161 1.406817055 Mg2 6.193328855 8.590871089 1.407981244 Mg3 4.124458456 10.032296319 2.848136449 Mg3 4.169808925 1.348342996 5.632348317 Mg3 4.165363838 1.348607585 2.906822179 Mg3 4.124458456 10.028009985 5.695532051 O2 .301577972 .002116708 1.421739846 O2 7.946492256 .007143890 4.273493612 O1 4.460115427 .030639348 1.423380295 O1 3.767263981 11.436424699 4.271958998 O3 .062548721 2.741242695 1.414278450 O3 .059691166 8.705130532 1.414648874 O3 8.189966594 8.705395120 4.281113760 O3 8.194252927 2.734045888 4.281431267 O4 2.166979815 4.265060785 .087631711 O4 2.102896480 7.196870246 2.800351766 O4 6.147025867 7.201685757 2.892904824 O4 6.071671063 4.264161184 5.621572019 O4 6.089133904 7.160304115 5.607019652 O4 6.128451755 4.221509518 2.879252057 O4 2.104484011 4.222726625 2.803632664 O4 2.161211786 7.154747757 .092023880 O2 4.431751540 5.716857884 4.159489973 O2 3.832564422 5.730246062 1.539693399 O1 .317664953 5.711460279 4.275220983 O1 7.942946770 5.714053246 1.420734410 O3 4.171872715 8.470694992 4.259292755 O3 4.168221394 2.971910950 4.258234401 O3 3.987613283 2.949897186 1.436450967 O3 4.075932925 8.472864618 1.436662637 O4 6.253020021 9.994724752 2.914442328 O4 6.239631842 1.461533956 5.621447271 O4 2.041882372 1.483071460 .110896586 O4 1.993833101 9.995042258 2.780243040 O4 2.026959581 1.480954752 2.749233268 O4 2.004046217 9.997317719 .075018386 O4 6.242701069 9.996629789 5.621764777 O4 6.249368699 1.463756500 2.914177739 Si 1.078409808 1.475610065 1.427349122 Si 1.113070902 9.946685609 1.425338249 Si 7.135475586 9.949913589 4.270530220 Si 7.136692693 1.488151559 4.270159797 Si 5.231761328 7.223213132 4.232728070 Si 5.228745019 4.232516399 4.233521835 Si 2.963497035 4.347718232 1.466666973 H close to O4: a= 8.2478[A], b= 11.4437[A], c= 5.6958[A] H 1.782447527 5.427061509 .345957401 Mg1 6.484598459 11.436237371 1.420108922 Mg1 1.764173458 11.435870122 4.271169466 Mg2 2.054003701 8.596217438 4.283225706 Mg2 2.030672287 2.829330028 4.255695802 Mg3 8.100641516 4.268377137 5.648957987 Mg3 8.246587474 7.137915695 2.844253878 Mg3 8.213446177 7.151687526 5.679656074 Mg3 8.244856007 4.299534549 2.834930837 Mg1 2.409655095 5.777225867 4.124454751 Mg1 5.925806598 5.732569149 1.424065050 Mg2 6.186687684 2.836430525 1.434889365 Mg2 6.192672146 8.594487484 1.419369662 Mg3 4.123522342 10.037207611 2.848604771 Mg3 4.129612640 1.390828501 5.687601804 Mg3 4.123370468 1.383277674 2.853475316 Mg3 4.131715060 10.039468784 5.691889726 O2 .313071697 .003252322 1.406788479 O2 7.944691996 11.440395644 4.266240183 O1 4.470042787 11.442485364 1.422972828 O1 3.773388146 11.440472903 4.273996859 O3 .055799069 2.749428005 1.415540537 O3 .057939590 8.699835586 1.416303081 O3 8.199620899 8.699424945 4.270757237 O3 8.189015663 2.731394182 4.262408941 O4 2.101974654 4.433351771 .192072201 O4 2.117691740 7.222472359 2.762979170 O4 6.135876637 7.175683057 2.913615224 O4 6.066400989 4.253606748 5.640144015 O4 6.124939607 7.172598485 5.622375839 O4 6.117732745 4.261784121 2.921213147 O4 2.147696076 4.245375929 2.826854538 O4 2.121645221 7.042735274 .096804994 O2 4.429182385 5.728474907 4.271974482 O2 3.856938844 5.732396638 1.499199188 O1 .393475908 5.693415872 4.280910165 O1 7.952100474 5.707926964 1.404038875 O3 4.158428973 8.436216994 4.270129771 O3 4.121106119 3.017123833 4.274927290 O3 4.082079845 2.974772210 1.417738209 O3 4.083290602 8.462711828 1.408745375 O4 6.248647960 9.979268021 2.916834208 O4 6.244342047 1.464818558 5.620171425 O4 2.005861294 1.516963130 .072930253 O4 1.998230561 9.982728310 2.780408673 O4 2.000908197 1.451124516 2.769776978 O4 2.008136226 9.968996166 .077218175 O4 6.246460342 9.983259074 5.618120864 O4 6.236886472 1.456777184 2.920905695 Si 1.107712985 1.492745345 1.422485456 Si 1.111758014 9.951215364 1.428472565 Si 7.137604994 9.949055793 4.268388112 Si 7.130699234 1.476215443 4.267974296 Si 5.243749304 7.218375396 4.264794609 Si 5.213832811 4.230325606 4.265455021 Si 3.107347453 4.236107394 1.542849411 Si 3.041476029 7.231213230 1.439505905 ------ Spinel ------ a= 8.0750[A], b= 8.0750[A], c= 8.0750[A] H 2.966424443 4.424960082 6.066886244 Mg 5.101580082 5.037350165 5.035383743 Mg 3.032430277 7.073524305 1.025148143 Mg 7.065868172 1.007820242 3.025851549 Mg .983256904 3.002003129 7.074243457 Mg 5.050941018 1.004455735 1.010498936 Mg 3.081848001 2.840364427 4.945417833 Mg 7.060393836 5.046237693 7.071905024 Mg 1.000737737 7.071170526 3.010934578 Mg .999918042 5.046874822 1.018116439 Mg 7.049243018 7.072720485 5.041008895 Mg 3.030051098 1.019941042 7.080306238 Mg 5.064657815 3.031658737 3.013953533 Mg .989205912 1.028431157 5.042555679 Mg 7.066418516 3.027545974 1.011781132 Mg 3.030737440 5.028776969 2.982032518 Mg 5.062605138 7.073305755 7.071997629 O 2.983467646 2.978202864 2.961402553 O 5.092084530 1.072079264 7.008999108 O 1.045007627 7.049557350 5.080808297 O 7.007118413 5.097385825 1.064573417 O .975035611 4.999913009 3.091778007 O 7.128630152 7.115543605 7.113875639 O 4.985777633 3.077160551 .946935783 O 3.070138372 .888416744 5.006117610 O 2.984641361 7.044169799 7.027763195 O 5.088945981 5.099881424 2.982256889 O 1.068599925 2.979984603 1.057257016 O 7.008191584 1.067127755 5.098904034 O .962144859 .945586381 7.115212869 O 7.126347282 3.082369240 3.086438611 O 4.979023218 7.090773359 4.999829399 O 3.075337536 4.993897325 .936319434 O 7.010060108 2.980299993 7.010879274 O 1.068254372 1.067029857 2.977133398 O 5.096692603 7.009219774 1.064185531 O 2.917632736 5.075660463 5.224224789 O 4.978382385 4.996899346 7.100834601 O 3.075526452 7.084060219 3.102332971 O 1.001966486 3.102509187 4.999809820 O 7.117271368 .959844526 .956854676 O 7.009360006 7.010750684 2.976758211 O 1.071316720 5.114524281 7.012208566 O 5.098350515 2.980215854 5.096399968 O 2.977599073 1.072778836 1.059466859 O 4.985706723 .956665760 3.087281061 O 3.072108498 3.157221856 7.041092634 O .961656958 7.115852115 .946665902 O 7.138357484 4.995873801 5.000265441 Si 8.070353541 .001670612 .005535721 Si 6.060581100 2.018509153 6.058614678 Si .013165924 4.037890919 4.040306612 Si 6.055167090 6.056547184 2.020950247 Si 4.046482108 8.052102756 4.030983572 Si 2.013482501 2.017922296 2.014201123 Si 4.052478213 4.048510443 .010608940 Si 1.929915398 6.192508631 6.127556387