./iterations/neb0_image03_iter55.sci output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: running#MD System 2.0 @Title neb0_image03 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Freeze int 0 Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 14 {} {0.12729226062 0.128399014957 0.38587568073} 7 Si1 1 0.0 1 14 {} {0.37296141062 0.122297564957 0.30701142073} 7 Si2 2 0.0 1 14 {} {0.300973714162 0.086945772465 0.608173038142} 0 Si3 3 0.0 1 14 {} {0.0996714706202 0.395842484957 0.14953617073} 7 Si4 4 0.0 1 14 {} {0.0926673106202 0.380296584957 0.46242707073} 7 Si5 5 0.0 1 14 {} {0.35071073062 0.369184484957 0.22848936073} 7 Si6 6 0.0 1 14 {} {0.344840950115 0.345620443369 0.536256124604} 0 Si7 7 0.0 1 8 {} {0.0707140906202 0.0155558249573 0.10321331073} 7 O1 8 0.0 1 8 {} {0.0806286606202 0.0290745449573 0.43834961073} 7 O2 9 0.0 1 8 {} {0.30060028062 0.241095784957 0.26827565073} 7 O3 10 0.0 1 8 {} {0.300342588792 0.186045201935 0.551700711047} 0 O4 11 0.0 1 8 {} {0.15354398062 0.269015064957 0.10746250073} 7 O5 12 0.0 1 8 {} {0.15531372062 0.276908674957 0.41485065073} 7 O6 13 0.0 1 8 {} {0.41730030062 0.489915194957 0.26775307073} 7 O7 14 0.0 1 8 {} {0.359520752102 0.43528073847 0.595030469579} 0 O8 15 0.0 1 8 {} {0.46431205062 0.309261904957 0.18395298073} 7 O9 16 0.0 1 8 {} {0.44757127062 0.375272514957 0.48052227073} 7 O10 17 0.0 1 8 {} {0.22184531062 0.435845834957 0.19426798073} 7 O11 18 0.0 1 8 {} {0.19794512224 0.407054425928 0.513526045262} 0 O12 19 0.0 1 8 {} {0.26646985062 0.0705962749573 0.35616140073} 7 O13 20 0.0 1 8 {} {0.149253991253 0.0712447152071 0.636683274135} 0 O14 21 0.0 1 8 {} {0.0131434006202 0.145037234957 0.33599346073} 7 O15 22 0.0 1 8 {} {0.895323109832 0.231703064053 0.658794385593} 0 O16 23 0.0 1 14 {} {0.12809757062 0.629523474957 0.38183381073} 7 Si8 24 0.0 1 14 {} {0.37885425062 0.622593464957 0.30652193073} 7 Si9 25 0.0 1 14 {} {0.336399075181 0.589184184123 0.619408362761} 0 Si10 26 0.0 1 14 {} {0.11275813062 0.894357164957 0.14644318073} 7 Si11 27 0.0 1 14 {} {0.0875294206202 0.874328694957 0.46342381073} 7 Si12 28 0.0 1 14 {} {0.35886216062 0.870088214957 0.22835470073} 7 Si13 29 0.0 1 14 {} {0.346911888344 0.836535492629 0.539493323987} 0 Si14 30 0.0 1 8 {} {0.0499184706202 0.520674404957 0.10957652073} 7 O17 31 0.0 1 8 {} {0.0700298806202 0.527430354957 0.43113411073} 7 O18 32 0.0 1 8 {} {0.30745316062 0.742494974957 0.26809919073} 7 O19 33 0.0 1 8 {} {0.387711164148 0.689007274985 0.566980814121} 0 O20 34 0.0 1 8 {} {0.16493215062 0.762956374957 0.10652104073} 7 O21 35 0.0 1 8 {} {0.14317514062 0.778628664957 0.41199218073} 7 O22 36 0.0 1 8 {} {0.42088469062 0.992586504957 0.26816675073} 7 O23 37 0.0 1 8 {} {0.375567365399 0.944167026176 0.591087242966} 0 O24 38 0.0 1 8 {} {0.47572977062 0.809741784957 0.18546058073} 7 O25 39 0.0 1 8 {} {0.43897098062 0.870580214957 0.48350498073} 7 O26 40 0.0 1 8 {} {0.23265097062 0.935321544957 0.19203864073} 7 O27 41 0.0 1 8 {} {0.187564850093 0.858685859279 0.519279686492} 0 O28 42 0.0 1 8 {} {0.27621368062 0.577709014957 0.35828888073} 7 O29 43 0.0 1 8 {} {0.0278600306202 0.642646804957 0.32685280073} 7 O30 44 0.0 1 8 {} {0.925141447935 0.538206898062 0.679523392939} 0 O31 45 0.0 1 14 {} {0.62403755062 0.171534424957 0.38658961073} 7 Si15 46 0.0 1 14 {} {0.86870839062 0.0972473449573 0.30806105073} 7 Si16 47 0.0 1 14 {} {0.813691701591 0.122579945947 0.616891105171} 0 Si17 48 0.0 1 14 {} {0.59590805062 0.367344794957 0.14839823073} 7 Si18 49 0.0 1 14 {} {0.59926111062 0.423024214957 0.46084543073} 7 Si19 50 0.0 1 14 {} {0.84614376062 0.345892774957 0.22934706073} 7 Si20 51 0.0 1 14 {} {0.838081741558 0.353708755371 0.535877998727} 0 Si21 52 0.0 1 8 {} {0.55710324062 0.988154504957 0.10438200073} 7 O32 53 0.0 1 8 {} {0.57468056062 0.0806017249573 0.44136854073} 7 O33 54 0.0 1 8 {} {0.81656861062 0.195257674957 0.25635754073} 7 O34 55 0.0 1 8 {} {0.785245352038 0.20147849061 0.556132517383} 0 O35 56 0.0 1 8 {} {0.64963021062 0.237167434957 0.10814512073} 7 O36 57 0.0 1 8 {} {0.65794741062 0.325034504957 0.41007980073} 7 O37 58 0.0 1 8 {} {0.87821543062 0.445231654957 0.28342682073} 7 O38 59 0.0 1 8 {} {0.923267009552 0.428837469025 0.585755040468} 0 O39 60 0.0 1 8 {} {0.97425454062 0.329665284957 0.18576360073} 7 O40 61 0.0 1 8 {} {0.94559396062 0.326838714957 0.48699397073} 7 O41 62 0.0 1 8 {} {0.71540350062 0.405654954957 0.19441770073} 7 O42 63 0.0 1 8 {} {0.705416556548 0.435975143363 0.514330851956} 0 O43 64 0.0 1 8 {} {0.75794043062 0.0978471349573 0.35969743073} 7 O44 65 0.0 1 8 {} {0.667448282384 0.0975582252445 0.650522188815} 0 O45 66 0.0 1 8 {} {0.50739641062 0.186302414957 0.33779117073} 7 O46 67 0.0 1 8 {} {0.392395473103 0.147619484927 0.661499472079} 0 O47 68 0.0 1 14 {} {0.63141625062 0.677160254957 0.38500561073} 7 Si22 69 0.0 1 14 {} {0.87510584062 0.602964124957 0.30493511073} 7 Si23 70 0.0 1 14 {} {0.821044896553 0.656316507561 0.64991253434} 0 Si24 71 0.0 1 14 {} {0.60321464062 0.867870404957 0.14746062073} 7 Si25 72 0.0 1 14 {} {0.58928130062 0.923216424957 0.46308590073} 7 Si26 73 0.0 1 14 {} {0.85624135062 0.848644394957 0.22629545073} 7 Si27 74 0.0 1 14 {} {0.841493342265 0.857006711698 0.544555400216} 0 Si28 75 0.0 1 8 {} {0.55333565062 0.489347554957 0.10558929073} 7 O48 76 0.0 1 8 {} {0.58700447062 0.579372164957 0.43793844073} 7 O49 77 0.0 1 8 {} {0.82529332062 0.696036314957 0.25129859073} 7 O50 78 0.0 1 8 {} {0.843121199149 0.71948259646 0.585057697105} 0 O51 79 0.0 1 8 {} {0.65374610062 0.736215114957 0.10738127073} 7 O52 80 0.0 1 8 {} {0.64757913062 0.831070094957 0.41080098073} 7 O53 81 0.0 1 8 {} {0.88870381062 0.944959394957 0.28144325073} 7 O54 82 0.0 1 8 {} {0.886877404963 0.979417329083 0.59369969231} 0 O55 83 0.0 1 8 {} {0.98424229062 0.834967414957 0.18273622073} 7 O56 84 0.0 1 8 {} {0.93578995062 0.828946844957 0.48587775073} 7 O57 85 0.0 1 8 {} {0.72591040062 0.909884244957 0.19150338073} 7 O58 86 0.0 1 8 {} {0.692818915086 0.906737608545 0.519171072568} 0 O59 87 0.0 1 8 {} {0.77535614062 0.622372234957 0.35964708073} 7 O60 88 0.0 1 8 {} {0.675849536225 0.573923427057 0.646301777553} 0 O61 89 0.0 1 8 {} {0.51932174062 0.681792844957 0.33408653073} 7 O62 90 0.0 1 8 {} {0.428572542203 0.584832986158 0.679178416858} 0 O63 91 0.0 1 1 {} {0.10229236062 0.112412474957 0.10732179073} 7 H1 92 0.0 1 1 {} {0.19886540062 0.298167954957 0.0726012007297} 7 H2 93 0.0 1 1 {} {0.0950805606202 0.612451634957 0.10961675073} 7 H3 94 0.0 1 1 {} {0.20917935062 0.788478104957 0.0709198507297} 7 H4 95 0.0 1 1 {} {0.59149709062 0.0842832549573 0.10809910073} 7 H5 96 0.0 1 1 {} {0.68824055062 0.264416264957 0.0716420707297} 7 H6 97 0.0 1 1 {} {0.59176740062 0.583985554957 0.10837111073} 7 H7 98 0.0 1 1 {} {0.69372926062 0.762150324957 0.0709653807297} 7 H8 99 0.0 1 14 {} {0.966215016269 0.387269930276 0.650805661177} 0 Si29 100 0.0 1 14 {} {0.541631661897 0.212816683302 0.648172979332} 0 Si30 101 0.0 1 8 {} {0.565486026468 0.340617856241 0.690564564429} 0 O64 102 0.0 1 14 {} {0.575211957118 0.507204382528 0.694479809541} 0 Si31 103 0.0 1 8 {} {0.540570348265 0.264085416102 0.581048480052} 0 O65 104 0.0 1 1 {} {0.616084734951 0.225437324368 0.558317525157} 0 H9 105 0.0 1 1 {} {0.0791852680201 0.0134401875778 0.618988284884} 0 H10 106 0.0 1 8 {} {0.828527593157 0.776893341747 0.698302624063} 0 O66 107 0.0 1 1 {} {0.769176753861 0.856533124846 0.694939528078} 0 H11 108 0.0 1 8 {} {0.122469664578 0.365257093258 0.672769625294} 0 O67 109 0.0 1 1 {} {0.14961324228 0.268543206502 0.674833411669} 0 H12 110 0.0 1 8 {} {0.183896704618 0.648369498567 0.633650557353} 0 O68 111 0.0 1 1 {} {0.127906809835 0.610289123616 0.664215076337} 0 H13 112 0.0 1 8 {} {0.637333571308 0.531105822404 0.759131572806} 0 O69 113 0.0 1 1 {} {0.737039535869 0.535970656408 0.762039383334} 0 H14 114 0.0 1 8 {} {0.402322395685 0.661860590028 0.791824501303} 0 O70 115 0.0 1 1 {} {0.492424954839 0.619574322588 0.799275975791} 0 H15 116 0.0 1 1 {} {0.396157567824 0.66041041046 0.749682522494} 0 H16 117 0.0 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {9.74432 9.74432 23.42768 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.74432 0 0} {0 9.74432 0} {0 0 23.42768}} {{0.102623887557 0 0} {0 0.102623887557 0} {0 0 0.0426845509244}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 76 68 0 0 49 16 0 0 16 6 0 0 57 45 0 0 84 74 0 0 71 52 0 0 61 4 0 0 35 27 0 0 102 88 0 0 60 50 0 0 81 46 0 0 95 52 0 0 39 29 0 0 13 5 0 0 21 0 0 0 46 21 0 0 43 23 0 0 59 51 0 0 103 100 0 0 26 7 0 0 17 5 0 0 37 29 0 0 66 45 0 0 32 28 0 0 70 44 0 0 77 73 0 0 105 20 0 0 80 72 0 0 48 15 0 0 58 50 0 0 12 0 0 0 17 3 0 0 40 26 0 0 85 71 0 0 55 47 0 0 40 28 0 0 27 8 0 0 90 25 0 2 31 23 0 0 19 0 0 0 14 6 0 0 42 23 0 0 82 74 0 0 37 2 0 0 93 30 0 0 63 51 0 0 79 71 0 0 8 0 0 0 57 49 0 0 76 49 0 0 25 14 0 0 33 25 0 0 106 70 0 0 65 47 0 0 78 70 0 0 89 24 0 0 67 2 0 0 75 48 0 0 31 4 0 0 96 56 0 0 101 100 0 0 87 69 0 0 84 27 0 0 10 2 0 0 94 34 0 0 69 58 0 0 77 69 0 0 107 106 0 0 10 6 0 0 53 45 0 0 109 108 0 0 36 28 0 0 87 68 0 0 35 23 0 0 61 51 0 0 82 47 0 0 80 68 0 0 18 6 0 0 89 68 0 0 33 29 0 0 78 74 0 0 81 73 0 0 108 99 0 0 69 43 0 0 102 101 0 0 18 4 0 0 41 27 0 0 54 50 0 0 86 72 0 0 56 48 0 0 41 29 0 0 104 103 0 0 9 1 0 0 32 24 0 0 92 11 0 0 9 5 0 0 112 102 0 0 72 53 0 0 110 25 0 0 91 7 0 0 111 110 0 0 34 26 0 0 113 112 0 0 19 1 0 0 42 24 0 0 115 114 0 0 64 46 0 0 11 3 0 0 30 3 0 0 85 73 0 0 47 22 0 0 60 3 0 0 54 46 0 0 97 75 0 0 66 1 0 0 88 70 0 0 99 59 0 0 83 26 0 0 24 13 0 0 99 44 0 0 64 45 0 0 98 79 0 0 55 51 0 0 71 38 0 0 15 5 0 0 100 67 0 0 100 65 0 0 62 48 0 0 12 4 0 0 86 74 0 0 20 2 0 0 62 50 0 0 38 28 0 0 83 73 0 0 72 39 0 0 99 22 0 0 63 49 0 0 36 1 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 68 76 {0 0 0} 0 1 16 49 {0 0 0} 0 2 6 16 {0 0 0} 0 3 45 57 {0 0 0} 0 4 74 84 {0 0 0} 0 5 52 71 {0 0 0} 0 6 4 61 {-1 0 0} 0 7 35 27 {0 0 0} 0 8 102 88 {0 0 0} 0 9 50 60 {0 0 0} 0 10 81 46 {0 1 0} 0 11 52 95 {0 1 0} 0 12 39 29 {0 0 0} 0 13 13 5 {0 0 0} 0 14 0 21 {0 0 0} 0 15 21 46 {-1 0 0} 0 16 23 43 {0 0 0} 0 17 59 51 {0 0 0} 0 18 100 103 {0 0 0} 0 19 7 26 {0 -1 0} 0 20 17 5 {0 0 0} 0 21 29 37 {0 0 0} 0 22 66 45 {0 0 0} 0 23 28 32 {0 0 0} 0 24 44 70 {0 0 0} 0 25 73 77 {0 0 0} 0 26 20 105 {0 0 0} 0 27 80 72 {0 0 0} 0 28 48 15 {0 0 0} 0 29 50 58 {0 0 0} 0 30 12 0 {0 0 0} 0 31 3 17 {0 0 0} 0 32 26 40 {0 0 0} 0 33 71 85 {0 0 0} 0 34 55 47 {0 0 0} 0 35 40 28 {0 0 0} 0 36 8 27 {0 -1 0} 0 37 90 25 {0 0 0} 0 38 31 23 {0 0 0} 0 39 0 19 {0 0 0} 0 40 6 14 {0 0 0} 0 41 23 42 {0 0 0} 0 42 74 82 {0 0 0} 0 43 37 2 {0 1 0} 0 44 30 93 {0 0 0} 0 45 51 63 {0 0 0} 0 46 79 71 {0 0 0} 0 47 0 8 {0 0 0} 0 48 49 57 {0 0 0} 0 49 49 76 {0 0 0} 0 50 25 14 {0 0 0} 0 51 25 33 {0 0 0} 0 52 106 70 {0 0 0} 0 53 47 65 {0 0 0} 0 54 70 78 {0 0 0} 0 55 89 24 {0 0 0} 0 56 2 67 {0 0 0} 0 57 75 48 {0 0 0} 0 58 31 4 {0 0 0} 0 59 96 56 {0 0 0} 0 60 100 101 {0 0 0} 0 61 87 69 {0 0 0} 0 62 84 27 {1 0 0} 0 63 2 10 {0 0 0} 0 64 34 94 {0 0 0} 0 65 69 58 {0 0 0} 0 66 69 77 {0 0 0} 0 67 106 107 {0 0 0} 0 68 10 6 {0 0 0} 0 69 45 53 {0 0 0} 0 70 108 109 {0 0 0} 0 71 36 28 {0 0 0} 0 72 87 68 {0 0 0} 0 73 35 23 {0 0 0} 0 74 51 61 {0 0 0} 0 75 82 47 {0 1 0} 0 76 80 68 {0 0 0} 0 77 18 6 {0 0 0} 0 78 68 89 {0 0 0} 0 79 29 33 {0 0 0} 0 80 74 78 {0 0 0} 0 81 81 73 {0 0 0} 0 82 99 108 {1 0 0} 0 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0 0} 0 134 72 39 {0 0 0} 0 135 22 99 {0 0 0} 0 136 49 63 {0 0 0} 0 137 1 36 {0 -1 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end