./iterations/neb0_image07_iter12.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_image07 @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 {} {0.123625021447 0.130482208234 0.386154561703} 7 Si1 1 0.0 1 14 {} {0.369294171447 0.124380758234 0.307290301703} 7 Si2 2 0.0 1 14 {} {0.303742532073 0.0889650159606 0.609236209555} 0 Si3 3 0.0 1 14 {} {0.0960042314472 0.397925678234 0.149815051703} 7 Si4 4 0.0 1 14 {} {0.0890000714472 0.382379778234 0.462705951703} 7 Si5 5 0.0 1 14 {} {0.347043491447 0.371267678234 0.228768241703} 7 Si6 6 0.0 1 14 {} {0.341930818842 0.348748151638 0.536925563153} 0 Si7 7 0.0 1 8 {} {0.0670468514472 0.0176390182337 0.103492191703} 7 O1 8 0.0 1 8 {} {0.0769614214472 0.0311577382337 0.438628491703} 7 O2 9 0.0 1 8 {} {0.296933041447 0.243178978234 0.268554531703} 7 O3 10 0.0 1 8 {} {0.304676050182 0.187745258785 0.552574823952} 0 O4 11 0.0 1 8 {} {0.149876741447 0.271098258234 0.107741381703} 7 O5 12 0.0 1 8 {} {0.151646481447 0.278991868234 0.415129531703} 7 O6 13 0.0 1 8 {} {0.413633061447 0.491998388234 0.268031951703} 7 O7 14 0.0 1 8 {} {0.355852216776 0.441433837032 0.59586890637} 0 O8 15 0.0 1 8 {} {0.460644811447 0.311345098234 0.184231861703} 7 O9 16 0.0 1 8 {} {0.443904031447 0.377355708234 0.480801151703} 7 O10 17 0.0 1 8 {} {0.218178071447 0.437929028234 0.194546861703} 7 O11 18 0.0 1 8 {} {0.194029382276 0.406414284511 0.514095575393} 0 O12 19 0.0 1 8 {} {0.262802611447 0.0726794682337 0.356440281703} 7 O13 20 0.0 1 8 {} {0.151294209629 0.0733692184307 0.637166929927} 0 O14 21 0.0 1 8 {} {0.00947616144724 0.147120428234 0.336272341703} 7 O15 22 0.0 1 8 {} {0.8962568235 0.230829748038 0.657921195804} 0 O16 23 0.0 1 14 {} {0.124430331447 0.631606668234 0.382112691703} 7 Si8 24 0.0 1 14 {} {0.375187011447 0.624676658234 0.306800811703} 7 Si9 25 0.0 1 14 {} {0.321698776656 0.596953540789 0.616713294055} 0 Si10 26 0.0 1 14 {} {0.109090891447 0.896440358234 0.146722061703} 7 Si11 27 0.0 1 14 {} {0.0838621814472 0.876411888234 0.463702691703} 7 Si12 28 0.0 1 14 {} {0.355194921447 0.872171408234 0.228633581703} 7 Si13 29 0.0 1 14 {} {0.341528349685 0.840611511258 0.538897124377} 0 Si14 30 0.0 1 8 {} {0.0462512314472 0.522757598234 0.109855401703} 7 O17 31 0.0 1 8 {} {0.0663626414472 0.529513548234 0.431412991703} 7 O18 32 0.0 1 8 {} {0.303785921447 0.744578168234 0.268378071703} 7 O19 33 0.0 1 8 {} {0.375948756884 0.687198858477 0.561672270038} 0 O20 34 0.0 1 8 {} {0.161264911447 0.765039568234 0.106799921703} 7 O21 35 0.0 1 8 {} {0.139507901447 0.780711858234 0.412271061703} 7 O22 36 0.0 1 8 {} {0.417217451447 0.994669698234 0.268445631703} 7 O23 37 0.0 1 8 {} {0.373628238879 0.943558298545 0.591788647246} 0 O24 38 0.0 1 8 {} {0.472062531447 0.811824978234 0.185739461703} 7 O25 39 0.0 1 8 {} {0.435303741447 0.872663408234 0.483783861703} 7 O26 40 0.0 1 8 {} {0.228983731447 0.937404738234 0.192317521703} 7 O27 41 0.0 1 8 {} {0.182834584644 0.866286497279 0.51966628576} 0 O28 42 0.0 1 8 {} {0.272546441447 0.579792208234 0.358567761703} 7 O29 43 0.0 1 8 {} {0.0241927914472 0.644729998234 0.327131681703} 7 O30 44 0.0 1 8 {} {0.929329548912 0.542141054572 0.677984064854} 0 O31 45 0.0 1 14 {} {0.620370311447 0.173617618234 0.386868491703} 7 Si15 46 0.0 1 14 {} {0.865041151447 0.0993305382337 0.308339931703} 7 Si16 47 0.0 1 14 {} {0.813166167812 0.121816537348 0.616714990582} 0 Si17 48 0.0 1 14 {} {0.592240811447 0.369427988234 0.148677111703} 7 Si18 49 0.0 1 14 {} {0.595593871447 0.425107408234 0.461124311703} 7 Si19 50 0.0 1 14 {} {0.842476521447 0.347975968234 0.229625941703} 7 Si20 51 0.0 1 14 {} {0.833943357068 0.353302332345 0.536138100415} 0 Si21 52 0.0 1 8 {} {0.553436001447 0.990237698234 0.104660881703} 7 O32 53 0.0 1 8 {} {0.571013321447 0.0826849182337 0.441647421703} 7 O33 54 0.0 1 8 {} {0.812901371447 0.197340868234 0.256636421703} 7 O34 55 0.0 1 8 {} {0.782573816089 0.200283318523 0.555863887378} 0 O35 56 0.0 1 8 {} {0.645962971447 0.239250628234 0.108424001703} 7 O36 57 0.0 1 8 {} {0.654280171447 0.327117698234 0.410358681703} 7 O37 58 0.0 1 8 {} {0.874548191447 0.447314848234 0.283705701703} 7 O38 59 0.0 1 8 {} {0.917595007594 0.429168469601 0.586044744522} 0 O39 60 0.0 1 8 {} {0.970587301447 0.331748478234 0.186042481703} 7 O40 61 0.0 1 8 {} {0.941926721447 0.328921908234 0.487272851703} 7 O41 62 0.0 1 8 {} {0.711736261447 0.407738148234 0.194696581703} 7 O42 63 0.0 1 8 {} {0.701832315049 0.436522455806 0.514555726212} 0 O43 64 0.0 1 8 {} {0.754273191447 0.0999303282337 0.359976311703} 7 O44 65 0.0 1 8 {} {0.668151251026 0.0966061913534 0.651174434127} 0 O45 66 0.0 1 8 {} {0.503729171447 0.188385608234 0.338070051703} 7 O46 67 0.0 1 8 {} {0.39372270722 0.148476513044 0.662763443195} 0 O47 68 0.0 1 14 {} {0.627749011447 0.679243448234 0.385284491703} 7 Si22 69 0.0 1 14 {} {0.871438601447 0.605047318234 0.305213991703} 7 Si23 70 0.0 1 14 {} {0.817072725506 0.656953007116 0.652039248753} 0 Si24 71 0.0 1 14 {} {0.599547401447 0.869953598234 0.147739501703} 7 Si25 72 0.0 1 14 {} {0.585614061447 0.925299618234 0.463364781703} 7 Si26 73 0.0 1 14 {} {0.852574111447 0.850727588234 0.226574331703} 7 Si27 74 0.0 1 14 {} {0.837095448422 0.856147655222 0.544973294039} 0 Si28 75 0.0 1 8 {} {0.549668411447 0.491430748234 0.105868171703} 7 O48 76 0.0 1 8 {} {0.583337231447 0.581455358234 0.438217321703} 7 O49 77 0.0 1 8 {} {0.821626081447 0.698119508234 0.251577471703} 7 O50 78 0.0 1 8 {} {0.829224412424 0.718707398016 0.586003678836} 0 O51 79 0.0 1 8 {} {0.650078861447 0.738298308234 0.107660151703} 7 O52 80 0.0 1 8 {} {0.643911891447 0.833153288234 0.411079861703} 7 O53 81 0.0 1 8 {} {0.885036571447 0.947042588234 0.281722131703} 7 O54 82 0.0 1 8 {} {0.885914894439 0.978174856788 0.593437959513} 0 O55 83 0.0 1 8 {} {0.980575051447 0.837050608234 0.183015101703} 7 O56 84 0.0 1 8 {} {0.932122711447 0.831030038234 0.486156631703} 7 O57 85 0.0 1 8 {} {0.722243161447 0.911967438234 0.191782261703} 7 O58 86 0.0 1 8 {} {0.689332953382 0.907773836045 0.519289655273} 0 O59 87 0.0 1 8 {} {0.771688901447 0.624455428234 0.359925961703} 7 O60 88 0.0 1 8 {} {0.669837627218 0.574476091124 0.657300965164} 0 O61 89 0.0 1 8 {} {0.515654501447 0.683876038234 0.334365411703} 7 O62 90 0.0 1 8 {} {0.396227310109 0.622188341938 0.680604478357} 0 O63 91 0.0 1 1 {} {0.0986251214472 0.114495668234 0.107600671703} 7 H1 92 0.0 1 1 {} {0.195198161447 0.300251148234 0.0728800817025} 7 H2 93 0.0 1 1 {} {0.0914133214472 0.614534828234 0.109895631703} 7 H3 94 0.0 1 1 {} {0.205512111447 0.790561298234 0.0711987317025} 7 H4 95 0.0 1 1 {} {0.587829851447 0.0863664482337 0.108377981703} 7 H5 96 0.0 1 1 {} {0.684573311447 0.266499458234 0.0719209517025} 7 H6 97 0.0 1 1 {} {0.588100161447 0.586068748234 0.108649991703} 7 H7 98 0.0 1 1 {} {0.690062021447 0.764233518234 0.0712442617025} 7 H8 99 0.0 1 14 {} {0.964636492269 0.387809718305 0.650615299983} 0 Si29 100 0.0 1 14 {} {0.544097757402 0.21491222165 0.651319815506} 0 Si30 101 0.0 1 8 {} {0.564679551892 0.337970337098 0.697228507216} 0 O64 102 0.0 1 14 {} {0.591486129807 0.503828725707 0.715778930969} 0 Si31 103 0.0 1 8 {} {0.543215133006 0.273045360903 0.585247315283} 0 O65 104 0.0 1 1 {} {0.614332725295 0.230275280056 0.561537557769} 0 H9 105 0.0 1 1 {} {0.0815896558293 0.016317089798 0.618770033233} 0 H10 106 0.0 1 8 {} {0.830241611823 0.780820773706 0.699011241921} 0 O66 107 0.0 1 1 {} {0.76884783528 0.858743308227 0.695137449961} 0 H11 108 0.0 1 8 {} {0.121191531408 0.365481932059 0.672636293853} 0 O67 109 0.0 1 1 {} {0.147246774961 0.268458860471 0.67381495404} 0 H12 110 0.0 1 8 {} {0.162664781425 0.648180916041 0.623937678338} 0 O68 111 0.0 1 1 {} {0.113468170105 0.614994802903 0.657587393551} 0 H13 112 0.0 1 8 {} {0.718542397626 0.460743677253 0.762163279492} 0 O69 113 0.0 1 1 {} {0.800630223183 0.514340073587 0.768596083412} 0 H14 114 0.0 1 8 {} {0.485100172815 0.603449061045 0.773527004088} 0 O70 115 0.0 1 1 {} {0.523369011347 0.58284102889 0.808455175717} 0 H15 116 0.0 1 1 {} {0.369392483804 0.67650212022 0.71263970006} 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 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 @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