./iterations/neb0_image02_iter41.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_image02 @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 {} {0.128209070413 0.127878216638 0.385805960486} 7 Si1 1 0.0 1 14 {} {0.373878220413 0.121776766638 0.306941700486} 7 Si2 2 0.0 1 14 {} {0.30180115862 0.087263780917 0.608344011395} 0 Si3 3 0.0 1 14 {} {0.100588280413 0.395321686638 0.149466450486} 7 Si4 4 0.0 1 14 {} {0.0935841204135 0.379775786638 0.462357350486} 7 Si5 5 0.0 1 14 {} {0.351627540413 0.368663686638 0.228419640486} 7 Si6 6 0.0 1 14 {} {0.345432169715 0.345222178452 0.536410803271} 0 Si7 7 0.0 1 8 {} {0.0716309004135 0.0150350266382 0.103143590486} 7 O1 8 0.0 1 8 {} {0.0815454704135 0.0285537466382 0.438279890486} 7 O2 9 0.0 1 8 {} {0.301517090413 0.240574986638 0.268205930486} 7 O3 10 0.0 1 8 {} {0.299327306918 0.185876489715 0.551791265926} 0 O4 11 0.0 1 8 {} {0.154460790413 0.268494266638 0.107392780486} 7 O5 12 0.0 1 8 {} {0.156230530413 0.276387876638 0.414780930486} 7 O6 13 0.0 1 8 {} {0.418217110413 0.489394396638 0.267683350486} 7 O7 14 0.0 1 8 {} {0.360627420828 0.434933125961 0.59512428743} 0 O8 15 0.0 1 8 {} {0.465228860413 0.308741106638 0.183883260486} 7 O9 16 0.0 1 8 {} {0.448488080413 0.374751716638 0.480452550486} 7 O10 17 0.0 1 8 {} {0.222762120413 0.435325036638 0.194198260486} 7 O11 18 0.0 1 8 {} {0.199044279948 0.40704228175 0.513303065008} 0 O12 19 0.0 1 8 {} {0.267386660413 0.0700754766382 0.356091680486} 7 O13 20 0.0 1 8 {} {0.150950865821 0.0697469730814 0.637315089257} 0 O14 21 0.0 1 8 {} {0.0140602104135 0.144516436638 0.335923740486} 7 O15 22 0.0 1 8 {} {0.896194824228 0.230285400222 0.658591009927} 0 O16 23 0.0 1 14 {} {0.129014380413 0.629002676638 0.381764090486} 7 Si8 24 0.0 1 14 {} {0.379771060413 0.622072666638 0.306452210486} 7 Si9 25 0.0 1 14 {} {0.335005649703 0.588390449757 0.61947955441} 0 Si10 26 0.0 1 14 {} {0.113674940413 0.893836366638 0.146373460486} 7 Si11 27 0.0 1 14 {} {0.0884462304135 0.873807896638 0.463354090486} 7 Si12 28 0.0 1 14 {} {0.359778970413 0.869567416638 0.228284980486} 7 Si13 29 0.0 1 14 {} {0.347119558608 0.836984644191 0.539594980082} 0 Si14 30 0.0 1 8 {} {0.0508352804135 0.520153606638 0.109506800486} 7 O17 31 0.0 1 8 {} {0.0709466904135 0.526909556638 0.431064390486} 7 O18 32 0.0 1 8 {} {0.308369970413 0.741974176638 0.268029470486} 7 O19 33 0.0 1 8 {} {0.384555825409 0.688472813248 0.566849911753} 0 O20 34 0.0 1 8 {} {0.165848960413 0.762435576638 0.106451320486} 7 O21 35 0.0 1 8 {} {0.144091950413 0.778107866638 0.411922460486} 7 O22 36 0.0 1 8 {} {0.421801500413 0.992065706638 0.268097030486} 7 O23 37 0.0 1 8 {} {0.376756855796 0.944693120529 0.591101908768} 0 O24 38 0.0 1 8 {} {0.476646580413 0.809220986638 0.185390860486} 7 O25 39 0.0 1 8 {} {0.439887790413 0.870059416638 0.483435260486} 7 O26 40 0.0 1 8 {} {0.233567780413 0.934800746638 0.191968920486} 7 O27 41 0.0 1 8 {} {0.188110329248 0.860808903942 0.519404129486} 0 O28 42 0.0 1 8 {} {0.277130490413 0.577188216638 0.358219160486} 7 O29 43 0.0 1 8 {} {0.0287768404135 0.642126006638 0.326783080486} 7 O30 44 0.0 1 8 {} {0.920811872073 0.535733700218 0.679745750346} 0 O31 45 0.0 1 14 {} {0.624954360413 0.171013626638 0.386519890486} 7 Si15 46 0.0 1 14 {} {0.869625200413 0.0967265466382 0.307991330486} 7 Si16 47 0.0 1 14 {} {0.814389655891 0.12156765958 0.616723574367} 0 Si17 48 0.0 1 14 {} {0.596824860413 0.366823996638 0.148328510486} 7 Si18 49 0.0 1 14 {} {0.600177920413 0.422503416638 0.460775710486} 7 Si19 50 0.0 1 14 {} {0.847060570413 0.345371976638 0.229277340486} 7 Si20 51 0.0 1 14 {} {0.83904191713 0.352936219146 0.53587488642} 0 Si21 52 0.0 1 8 {} {0.558020050413 0.987633706638 0.104312280486} 7 O32 53 0.0 1 8 {} {0.575597370413 0.0800809266382 0.441298820486} 7 O33 54 0.0 1 8 {} {0.817485420413 0.194736876638 0.256287820486} 7 O34 55 0.0 1 8 {} {0.785651594692 0.200888594204 0.556102828558} 0 O35 56 0.0 1 8 {} {0.650547020413 0.236646636638 0.108075400486} 7 O36 57 0.0 1 8 {} {0.658864220413 0.324513706638 0.410010080486} 7 O37 58 0.0 1 8 {} {0.879132240413 0.444710856638 0.283357100486} 7 O38 59 0.0 1 8 {} {0.924366778644 0.427974667862 0.585799808025} 0 O39 60 0.0 1 8 {} {0.975171350413 0.329144486638 0.185693880486} 7 O40 61 0.0 1 8 {} {0.946510770413 0.326317916638 0.486924250486} 7 O41 62 0.0 1 8 {} {0.716320310413 0.405134156638 0.194347980486} 7 O42 63 0.0 1 8 {} {0.706394482359 0.43536749433 0.514282786509} 0 O43 64 0.0 1 8 {} {0.758857240413 0.0973263366382 0.359627710486} 7 O44 65 0.0 1 8 {} {0.667889123588 0.0974618438064 0.6503234046} 0 O45 66 0.0 1 8 {} {0.508313220413 0.185781616638 0.337721450486} 7 O46 67 0.0 1 8 {} {0.392995633832 0.149849596154 0.661594267679} 0 O47 68 0.0 1 14 {} {0.632333060413 0.676639456638 0.384935890486} 7 Si22 69 0.0 1 14 {} {0.876022650413 0.602443326638 0.304865390486} 7 Si23 70 0.0 1 14 {} {0.819458314268 0.655581043391 0.649726204955} 0 Si24 71 0.0 1 14 {} {0.604131450413 0.867349606638 0.147390900486} 7 Si25 72 0.0 1 14 {} {0.590198110413 0.922695626638 0.463016180486} 7 Si26 73 0.0 1 14 {} {0.857158160413 0.848123596638 0.226225730486} 7 Si27 74 0.0 1 14 {} {0.842278814485 0.856259061818 0.544337472043} 0 Si28 75 0.0 1 8 {} {0.554252460413 0.488826756638 0.105519570486} 7 O48 76 0.0 1 8 {} {0.587921280413 0.578851366638 0.437868720486} 7 O49 77 0.0 1 8 {} {0.826210130413 0.695515516638 0.251228870486} 7 O50 78 0.0 1 8 {} {0.842865682776 0.718298337665 0.584813171769} 0 O51 79 0.0 1 8 {} {0.654662910413 0.735694316638 0.107311550486} 7 O52 80 0.0 1 8 {} {0.648495940413 0.830549296638 0.410731260486} 7 O53 81 0.0 1 8 {} {0.889620620413 0.944438596638 0.281373530486} 7 O54 82 0.0 1 8 {} {0.887373660705 0.978578935594 0.593588597933} 0 O55 83 0.0 1 8 {} {0.985159100413 0.834446616638 0.182666500486} 7 O56 84 0.0 1 8 {} {0.936706760413 0.828426046638 0.485808030486} 7 O57 85 0.0 1 8 {} {0.726827210413 0.909363446638 0.191433660486} 7 O58 86 0.0 1 8 {} {0.693654578126 0.905903030484 0.519073758594} 0 O59 87 0.0 1 8 {} {0.776272950413 0.621851436638 0.359577360486} 7 O60 88 0.0 1 8 {} {0.671999551514 0.577324833172 0.646373074657} 0 O61 89 0.0 1 8 {} {0.520238550413 0.681272046638 0.334016810486} 7 O62 90 0.0 1 8 {} {0.423833142535 0.585402734593 0.680409434298} 0 O63 91 0.0 1 1 {} {0.103209170413 0.111891676638 0.107252070486} 7 H1 92 0.0 1 1 {} {0.199782210413 0.297647156638 0.0725314804864} 7 H2 93 0.0 1 1 {} {0.0959973704135 0.611930836638 0.109547030486} 7 H3 94 0.0 1 1 {} {0.210096160413 0.787957306638 0.0708501304864} 7 H4 95 0.0 1 1 {} {0.592413900413 0.0837624566382 0.108029380486} 7 H5 96 0.0 1 1 {} {0.689157360413 0.263895466638 0.0715723504864} 7 H6 97 0.0 1 1 {} {0.592684210413 0.583464756638 0.108301390486} 7 H7 98 0.0 1 1 {} {0.694646070413 0.761629526638 0.0708956604864} 7 H8 99 0.0 1 14 {} {0.96570002842 0.385980321162 0.65106082001} 0 Si29 100 0.0 1 14 {} {0.542655423102 0.214025979262 0.64782010534} 0 Si30 101 0.0 1 8 {} {0.56932626096 0.34286086467 0.68978651361} 0 O64 102 0.0 1 14 {} {0.570292798167 0.510871842866 0.694334643439} 0 Si31 103 0.0 1 8 {} {0.539858485882 0.262963698031 0.58028421034} 0 O65 104 0.0 1 1 {} {0.615907980761 0.224766790705 0.557781304528} 0 H9 105 0.0 1 1 {} {0.0807904362893 0.0125028146071 0.61941144915} 0 H10 106 0.0 1 8 {} {0.827680186121 0.776588642354 0.698231778906} 0 O66 107 0.0 1 1 {} {0.767677256767 0.855908586795 0.694630777571} 0 H11 108 0.0 1 8 {} {0.1216765057 0.366106647183 0.67363025632} 0 O67 109 0.0 1 1 {} {0.15013089589 0.269978592181 0.675777638209} 0 H12 110 0.0 1 8 {} {0.18082354647 0.64464640478 0.632523270185} 0 O68 111 0.0 1 1 {} {0.127658830193 0.610217645506 0.664649733908} 0 H13 112 0.0 1 8 {} {0.62416084444 0.540066395317 0.759850107086} 0 O69 113 0.0 1 1 {} {0.722933307654 0.534475408511 0.766158687753} 0 H14 114 0.0 1 8 {} {0.382466069797 0.680273866707 0.794900688255} 0 O70 115 0.0 1 1 {} {0.467916458545 0.631330613238 0.79894893256} 0 H15 116 0.0 1 1 {} {0.366406877742 0.683321766213 0.753799452785} 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 0 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 0 102 90 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 83 43 69 {-1 0 0} 0 84 102 101 {0 0 0} 0 85 4 18 {0 0 0} 0 86 27 41 {0 0 0} 0 87 50 54 {0 0 0} 0 88 72 86 {0 0 0} 0 89 56 48 {0 0 0} 0 90 41 29 {0 0 0} 0 91 104 103 {0 0 0} 0 92 1 9 {0 0 0} 0 93 32 24 {0 0 0} 0 94 11 92 {0 0 0} 0 95 5 9 {0 0 0} 0 96 112 102 {0 0 0} 0 97 53 72 {0 -1 0} 0 98 110 25 {0 0 0} 0 99 7 91 {0 0 0} 0 100 111 110 {0 0 0} 0 101 26 34 {0 0 0} 0 102 113 112 {0 0 0} 0 103 1 19 {0 0 0} 0 104 24 42 {0 0 0} 0 105 115 114 {0 0 0} 0 106 64 46 {0 0 0} 0 107 3 11 {0 0 0} 0 108 3 30 {0 0 0} 0 109 85 73 {0 0 0} 0 110 47 22 {0 0 0} 0 111 60 3 {1 0 0} 0 112 46 54 {0 0 0} 0 113 97 75 {0 0 0} 0 114 66 1 {0 0 0} 0 115 88 70 {0 0 0} 0 116 59 99 {0 0 0} 0 117 26 83 {-1 0 0} 0 118 13 24 {0 0 0} 0 119 44 99 {0 0 0} 0 120 64 45 {0 0 0} 0 121 98 79 {0 0 0} 0 122 51 55 {0 0 0} 0 123 71 38 {0 0 0} 0 124 15 5 {0 0 0} 0 125 100 67 {0 0 0} 0 126 65 100 {0 0 0} 0 127 48 62 {0 0 0} 0 128 4 12 {0 0 0} 0 129 86 74 {0 0 0} 0 130 2 20 {0 0 0} 0 131 62 50 {0 0 0} 0 132 28 38 {0 0 0} 0 133 73 83 {0 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} 0 138 90 102 {0 0 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