iterations/neb0_image04_iter31.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_image04
@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 {} {0.126375450827 0.128919813276 0.385945400973} 7 Si1 1 0.0 1
14 {} {0.372044600827 0.122818363276 0.307081140973} 7 Si2 2 0.0 1
14 {} {0.302838362865 0.0879209613264 0.608744000233} 0 Si3 3 0.0 1
14 {} {0.098754660827 0.396363283276 0.149605890973} 7 Si4 4 0.0 1
14 {} {0.091750500827 0.380817383276 0.462496790973} 7 Si5 5 0.0 1
14 {} {0.349793920827 0.369705283276 0.228559080973} 7 Si6 6 0.0 1
14 {} {0.34392123085 0.347340819895 0.536743269543} 0 Si7 7 0.0 1
8 {} {0.069797280827 0.0160766232764 0.103283030973} 7 O1 8 0.0 1
8 {} {0.079711850827 0.0295953432764 0.438419330973} 7 O2 9 0.0 1
8 {} {0.299683470827 0.241616583276 0.268345370973} 7 O3 10 0.0 1
8 {} {0.302311752164 0.186954225112 0.552157876485} 0 O4 11 0.0 1
8 {} {0.152627170827 0.269535863276 0.107532220973} 7 O5 12 0.0 1
8 {} {0.154396910827 0.277429473276 0.414920370973} 7 O6 13 0.0 1
8 {} {0.416383490827 0.490435993276 0.267822790973} 7 O7 14 0.0 1
8 {} {0.357937130474 0.436896373278 0.595541752171} 0 O8 15 0.0 1
8 {} {0.463395240827 0.309782703276 0.184022700973} 7 O9 16 0.0 1
8 {} {0.446654460827 0.375793313276 0.480591990973} 7 O10 17 0.0 1
8 {} {0.220928500827 0.436366633276 0.194337700973} 7 O11 18 0.0 1
8 {} {0.196653046021 0.406783968878 0.513794105254} 0 O12 19 0.0 1
8 {} {0.265553040827 0.0711170732764 0.356231120973} 7 O13 20 0.0 1
8 {} {0.150625051936 0.0718631088712 0.63711110227} 0 O14 21 0.0 1
8 {} {0.012226590827 0.145558033276 0.336063180973} 7 O15 22 0.0 1
8 {} {0.89579309256 0.230991357103 0.658363882895} 0 O16 23 0.0 1
14 {} {0.127180760827 0.630044273276 0.381903530973} 7 Si8 24 0.0 1
14 {} {0.377937440827 0.623114263276 0.306591650973} 7 Si9 25 0.0 1
14 {} {0.334701358572 0.590705321969 0.619495343445} 0 Si10 26 0.0 1
14 {} {0.111841320827 0.894877963276 0.146512900973} 7 Si11 27 0.0 1
14 {} {0.086612610827 0.874849493276 0.463493530973} 7 Si12 28 0.0 1
14 {} {0.357945350827 0.870609013276 0.228424420973} 7 Si13 29 0.0 1
14 {} {0.344378611783 0.838208171402 0.539244101153} 0 Si14 30 0.0 1
8 {} {0.049001660827 0.521195203276 0.109646240973} 7 O17 31 0.0 1
8 {} {0.069113070827 0.527951153276 0.431203830973} 7 O18 32 0.0 1
8 {} {0.306536350827 0.743015773276 0.268168910973} 7 O19 33 0.0 1
8 {} {0.380341363949 0.687816160386 0.565108166182} 0 O20 34 0.0 1
8 {} {0.164015340827 0.763477173276 0.106590760973} 7 O21 35 0.0 1
8 {} {0.142258330827 0.779149463276 0.412061900973} 7 O22 36 0.0 1
8 {} {0.419967880827 0.993107303276 0.268236470973} 7 O23 37 0.0 1
8 {} {0.374866485914 0.943893040563 0.591379842721} 0 O24 38 0.0 1
8 {} {0.474812960827 0.810262583276 0.185530300973} 7 O25 39 0.0 1
8 {} {0.438054170827 0.871101013276 0.483574700973} 7 O26 40 0.0 1
8 {} {0.231734160827 0.935842343276 0.192108360973} 7 O27 41 0.0 1
8 {} {0.185517234052 0.86394024302 0.519614578182} 0 O28 42 0.0 1
8 {} {0.275296870827 0.578229813276 0.358358600973} 7 O29 43 0.0 1
8 {} {0.026943220827 0.643167603276 0.326922520973} 7 O30 44 0.0 1
8 {} {0.923783404609 0.539125676481 0.67906113274} 0 O31 45 0.0 1
14 {} {0.623120740827 0.172055223276 0.386659330973} 7 Si15 46 0.0 1
14 {} {0.867791580827 0.0977681432764 0.308130770973} 7 Si16 47 0.0 1
14 {} {0.812695633514 0.121866721212 0.616883148805} 0 Si17 48 0.0 1
14 {} {0.594991240827 0.367865593276 0.148467950973} 7 Si18 49 0.0 1
14 {} {0.598344300827 0.423545013276 0.460915150973} 7 Si19 50 0.0 1
14 {} {0.845226950827 0.346413573276 0.229416780973} 7 Si20 51 0.0 1
14 {} {0.836855207711 0.353047545038 0.535874059157} 0 Si21 52 0.0 1
8 {} {0.556186430827 0.988675303276 0.104451720973} 7 O32 53 0.0 1
8 {} {0.573763750827 0.0811225232764 0.441438260973} 7 O33 54 0.0 1
8 {} {0.815651800827 0.195778473276 0.256427260973} 7 O34 55 0.0 1
8 {} {0.784363309941 0.200482834375 0.555970047701} 0 O35 56 0.0 1
8 {} {0.648713400827 0.237688233276 0.108214840973} 7 O36 57 0.0 1
8 {} {0.657030600827 0.325555303276 0.410149520973} 7 O37 58 0.0 1
8 {} {0.877298620827 0.445752453276 0.283496540973} 7 O38 59 0.0 1
8 {} {0.920552081845 0.428986219802 0.585974402347} 0 O39 60 0.0 1
8 {} {0.973337730827 0.330186083276 0.185833320973} 7 O40 61 0.0 1
8 {} {0.944677150827 0.327359513276 0.487063690973} 7 O41 62 0.0 1
8 {} {0.714486690827 0.406175753276 0.194487420973} 7 O42 63 0.0 1
8 {} {0.704384223534 0.436035693592 0.514512945121} 0 O43 64 0.0 1
8 {} {0.757023620827 0.0983679332764 0.359767150973} 7 O44 65 0.0 1
8 {} {0.666518580473 0.0998904178074 0.651177692649} 0 O45 66 0.0 1
8 {} {0.506479600827 0.186823213276 0.337860890973} 7 O46 67 0.0 1
8 {} {0.393919180039 0.148062232719 0.662190030731} 0 O47 68 0.0 1
14 {} {0.630499440827 0.677681053276 0.385075330973} 7 Si22 69 0.0 1
14 {} {0.874189030827 0.603484923276 0.305004830973} 7 Si23 70 0.0 1
14 {} {0.8178864076 0.6572492215 0.65093706248} 0 Si24 71 0.0 1
14 {} {0.602297830827 0.868391203276 0.147530340973} 7 Si25 72 0.0 1
14 {} {0.588364490827 0.923737223276 0.463155620973} 7 Si26 73 0.0 1
14 {} {0.855324540827 0.849165193276 0.226365170973} 7 Si27 74 0.0 1
14 {} {0.83985778509 0.855918516721 0.544746136} 0 Si28 75 0.0 1
8 {} {0.552418840827 0.489868353276 0.105659010973} 7 O48 76 0.0 1
8 {} {0.586087660827 0.579892963276 0.438008160973} 7 O49 77 0.0 1
8 {} {0.824376510827 0.696557113276 0.251368310973} 7 O50 78 0.0 1
8 {} {0.835867978816 0.718469395942 0.585649009511} 0 O51 79 0.0 1
8 {} {0.652829290827 0.736735913276 0.107450990973} 7 O52 80 0.0 1
8 {} {0.646662320827 0.831590893276 0.410870700973} 7 O53 81 0.0 1
8 {} {0.887787000827 0.945480193276 0.281512970973} 7 O54 82 0.0 1
8 {} {0.886504982555 0.978656869636 0.593549291339} 0 O55 83 0.0 1
8 {} {0.983325480827 0.835488213276 0.182805940973} 7 O56 84 0.0 1
8 {} {0.934873140827 0.829467643276 0.485947470973} 7 O57 85 0.0 1
8 {} {0.724993590827 0.910405043276 0.191573100973} 7 O58 86 0.0 1
8 {} {0.691714021765 0.906996450802 0.519254335844} 0 O59 87 0.0 1
8 {} {0.774439330827 0.622893033276 0.359716800973} 7 O60 88 0.0 1
8 {} {0.671186071393 0.580236298365 0.651761181512} 0 O61 89 0.0 1
8 {} {0.518404930827 0.682313643276 0.334156250973} 7 O62 90 0.0 1
8 {} {0.428574800063 0.588370474611 0.679815952338} 0 O63 91 0.0 1
1 {} {0.101375550827 0.112933273276 0.107391510973} 7 H1 92 0.0 1
1 {} {0.197948590827 0.298688753276 0.0726709209729} 7 H2 93 0.0 1
1 {} {0.094163750827 0.612972433276 0.109686470973} 7 H3 94 0.0 1
1 {} {0.208262540827 0.788998903276 0.0709895709729} 7 H4 95 0.0 1
1 {} {0.590580280827 0.0848040532764 0.108168820973} 7 H5 96 0.0 1
1 {} {0.687323740827 0.264937063276 0.0717117909729} 7 H6 97 0.0 1
1 {} {0.590850590827 0.584506353276 0.108440830973} 7 H7 98 0.0 1
1 {} {0.692812450827 0.762671123276 0.0710351009729} 7 H8 99 0.0 1
14 {} {0.965573182167 0.387436157991 0.65069036766} 0 Si29 100 0.0 1
14 {} {0.541724092847 0.216734506104 0.649941439586} 0 Si30 101 0.0 1
8 {} {0.556433674287 0.344442323925 0.692560694206} 0 O64 102 0.0 1
14 {} {0.576469894128 0.508248448321 0.700027575553} 0 Si31 103 0.0 1
8 {} {0.541966411026 0.26852205904 0.58324524701} 0 O65 104 0.0 1
1 {} {0.614876671767 0.2276200862 0.559934746469} 0 H9 105 0.0 1
1 {} {0.0807075805991 0.0143835351451 0.618991580881} 0 H10 106 0.0 1
8 {} {0.828821869167 0.778415540886 0.698549370307} 0 O66 107 0.0 1
1 {} {0.768801395425 0.857286207567 0.694965568472} 0 H11 108 0.0 1
8 {} {0.12154228075 0.365686647776 0.672938802748} 0 O67 109 0.0 1
1 {} {0.148778718812 0.26899637502 0.674629796513} 0 H12 110 0.0 1
8 {} {0.178057637191 0.645063396519 0.62948236888} 0 O68 111 0.0 1
1 {} {0.119648526524 0.61349260988 0.660597506482} 0 H13 112 0.0 1
8 {} {0.660933436224 0.504944459064 0.762065310978} 0 O69 113 0.0 1
1 {} {0.758255515303 0.529094193638 0.764390443764} 0 H14 114 0.0 1
8 {} {0.412734004199 0.650562255882 0.785075388623} 0 O70 115 0.0 1
1 {} {0.498609359583 0.611180953834 0.797027797909} 0 H15 116 0.0 1
1 {} {0.410674367732 0.651352851853 0.742433812245} 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