iterations/neb0_image05_iter74.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_image05
@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 {} {0.125458641034 0.129440611595 0.386015121216} 7 Si1 1 0.0 1
14 {} {0.371127791034 0.123339161595 0.307150861216} 7 Si2 2 0.0 1
14 {} {0.301472728841 0.0873923346919 0.608061140037} 0 Si3 3 0.0 1
14 {} {0.0978378510337 0.396884081595 0.149675611216} 7 Si4 4 0.0 1
14 {} {0.0908336910337 0.381338181595 0.462566511216} 7 Si5 5 0.0 1
14 {} {0.348877111034 0.370226081595 0.228628801216} 7 Si6 6 0.0 1
14 {} {0.342851231587 0.345073050625 0.536061188871} 0 Si7 7 0.0 1
8 {} {0.0688804710337 0.0165974215955 0.103352751216} 7 O1 8 0.0 1
8 {} {0.0787950410337 0.0301161415955 0.438489051216} 7 O2 9 0.0 1
8 {} {0.298766661034 0.242137381595 0.268415091216} 7 O3 10 0.0 1
8 {} {0.300351733403 0.184994746529 0.551115813971} 0 O4 11 0.0 1
8 {} {0.151710361034 0.270056661595 0.107601941216} 7 O5 12 0.0 1
8 {} {0.153480101034 0.277950271595 0.414990091216} 7 O6 13 0.0 1
8 {} {0.415466681034 0.490956791595 0.267892511216} 7 O7 14 0.0 1
8 {} {0.352876731366 0.434781583279 0.594833750841} 0 O8 15 0.0 1
8 {} {0.462478431034 0.310303501595 0.184092421216} 7 O9 16 0.0 1
8 {} {0.445737651034 0.376314111595 0.480661711216} 7 O10 17 0.0 1
8 {} {0.220011691034 0.436887431595 0.194407421216} 7 O11 18 0.0 1
8 {} {0.195734855207 0.406067587245 0.513710642223} 0 O12 19 0.0 1
8 {} {0.264636231034 0.0716378715955 0.356300841216} 7 O13 20 0.0 1
8 {} {0.149831857476 0.0708996295875 0.636819614906} 0 O14 21 0.0 1
8 {} {0.0113097810337 0.146078831595 0.336132901216} 7 O15 22 0.0 1
8 {} {0.89650634451 0.232400740841 0.658952918939} 0 O16 23 0.0 1
14 {} {0.126263951034 0.630565071595 0.381973251216} 7 Si8 24 0.0 1
14 {} {0.377020631034 0.623635061595 0.306661371216} 7 Si9 25 0.0 1
14 {} {0.334347297713 0.591248048018 0.616176469969} 0 Si10 26 0.0 1
14 {} {0.110924511034 0.895398761595 0.146582621216} 7 Si11 27 0.0 1
14 {} {0.0856958010337 0.875370291595 0.463563251216} 7 Si12 28 0.0 1
14 {} {0.357028541034 0.871129811595 0.228494141216} 7 Si13 29 0.0 1
14 {} {0.343519522551 0.838811789638 0.538761341653} 0 Si14 30 0.0 1
8 {} {0.0480848510337 0.521716001595 0.109715961216} 7 O17 31 0.0 1
8 {} {0.0681962610337 0.528471951595 0.431273551216} 7 O18 32 0.0 1
8 {} {0.305619541034 0.743536571595 0.268238631216} 7 O19 33 0.0 1
8 {} {0.381255994659 0.687107474706 0.562624651684} 0 O20 34 0.0 1
8 {} {0.163098531034 0.763997971595 0.106660481216} 7 O21 35 0.0 1
8 {} {0.141341521034 0.779670261595 0.412131621216} 7 O22 36 0.0 1
8 {} {0.419051071034 0.993628101595 0.268306191216} 7 O23 37 0.0 1
8 {} {0.373974628711 0.943554532803 0.591655781292} 0 O24 38 0.0 1
8 {} {0.473896151034 0.810783381595 0.185600021216} 7 O25 39 0.0 1
8 {} {0.437137361034 0.871621811595 0.483644421216} 7 O26 40 0.0 1
8 {} {0.230817351034 0.936363141595 0.192178081216} 7 O27 41 0.0 1
8 {} {0.184715605946 0.861877932691 0.519547237904} 0 O28 42 0.0 1
8 {} {0.274380061034 0.578750611595 0.358428321216} 7 O29 43 0.0 1
8 {} {0.0260264110337 0.643688401595 0.326992241216} 7 O30 44 0.0 1
8 {} {0.923598036041 0.538601582327 0.6801391869} 0 O31 45 0.0 1
14 {} {0.622203931034 0.172576021595 0.386729051216} 7 Si15 46 0.0 1
14 {} {0.866874771034 0.0982889415955 0.308200491216} 7 Si16 47 0.0 1
14 {} {0.810047061172 0.124831916683 0.617823761396} 0 Si17 48 0.0 1
14 {} {0.594074431034 0.368386391595 0.148537671216} 7 Si18 49 0.0 1
14 {} {0.597427491034 0.424065811595 0.460984871216} 7 Si19 50 0.0 1
14 {} {0.844310141034 0.346934371595 0.229486501216} 7 Si20 51 0.0 1
14 {} {0.835896729587 0.354616357916 0.535991187857} 0 Si21 52 0.0 1
8 {} {0.555269621034 0.989196101595 0.104521441216} 7 O32 53 0.0 1
8 {} {0.572846941034 0.0816433215955 0.441507981216} 7 O33 54 0.0 1
8 {} {0.814734991034 0.196299271595 0.256496981216} 7 O34 55 0.0 1
8 {} {0.782728775469 0.202778407221 0.556808079619} 0 O35 56 0.0 1
8 {} {0.647796591034 0.238209031595 0.108284561216} 7 O36 57 0.0 1
8 {} {0.656113791034 0.326076101595 0.410219241216} 7 O37 58 0.0 1
8 {} {0.876381811034 0.446273251595 0.283566261216} 7 O38 59 0.0 1
8 {} {0.921466373519 0.430149562477 0.586175216114} 0 O39 60 0.0 1
8 {} {0.972420921034 0.330706881595 0.185903041216} 7 O40 61 0.0 1
8 {} {0.943760341034 0.327880311595 0.487133411216} 7 O41 62 0.0 1
8 {} {0.713569881034 0.406696551595 0.194557141216} 7 O42 63 0.0 1
8 {} {0.704245440691 0.437272311903 0.514462553062} 0 O43 64 0.0 1
8 {} {0.756106811034 0.0988887315955 0.359836871216} 7 O44 65 0.0 1
8 {} {0.664395155722 0.108466935452 0.653092088271} 0 O45 66 0.0 1
8 {} {0.505562791034 0.187344011595 0.337930611216} 7 O46 67 0.0 1
8 {} {0.389897335397 0.151210045683 0.661698286368} 0 O47 68 0.0 1
14 {} {0.629582631034 0.678201851595 0.385145051216} 7 Si22 69 0.0 1
14 {} {0.873272221034 0.604005721595 0.305074551216} 7 Si23 70 0.0 1
14 {} {0.817259551087 0.65917868251 0.652416168035} 0 Si24 71 0.0 1
14 {} {0.601381021034 0.868912001595 0.147600061216} 7 Si25 72 0.0 1
14 {} {0.587447681034 0.924258021595 0.463225341216} 7 Si26 73 0.0 1
14 {} {0.854407731034 0.849685991595 0.226434891216} 7 Si27 74 0.0 1
14 {} {0.838529748051 0.857161322778 0.545096012811} 0 Si28 75 0.0 1
8 {} {0.551502031034 0.490389151595 0.105728731216} 7 O48 76 0.0 1
8 {} {0.585170851034 0.580413761595 0.438077881216} 7 O49 77 0.0 1
8 {} {0.823459701034 0.697077911595 0.251438031216} 7 O50 78 0.0 1
8 {} {0.83519503616 0.719563903707 0.586343427676} 0 O51 79 0.0 1
8 {} {0.651912481034 0.737256711595 0.107520711216} 7 O52 80 0.0 1
8 {} {0.645745511034 0.832111691595 0.410940421216} 7 O53 81 0.0 1
8 {} {0.886870191034 0.946000991595 0.281582691216} 7 O54 82 0.0 1
8 {} {0.880610529815 0.979836685118 0.595119382281} 0 O55 83 0.0 1
8 {} {0.982408671034 0.836009011595 0.182875661216} 7 O56 84 0.0 1
8 {} {0.933956331034 0.829988441595 0.486017191216} 7 O57 85 0.0 1
8 {} {0.724076781034 0.910925841595 0.191642821216} 7 O58 86 0.0 1
8 {} {0.690533003892 0.906701638635 0.519233989908} 0 O59 87 0.0 1
8 {} {0.773522521034 0.623413831595 0.359786521216} 7 O60 88 0.0 1
8 {} {0.670096170271 0.582751373269 0.654441932613} 0 O61 89 0.0 1
8 {} {0.517488121034 0.682834441595 0.334225971216} 7 O62 90 0.0 1
8 {} {0.430008259741 0.597309360122 0.673453644056} 0 O63 91 0.0 1
1 {} {0.100458741034 0.113454071595 0.107461231216} 7 H1 92 0.0 1
1 {} {0.197031781034 0.299209551595 0.0727406412161} 7 H2 93 0.0 1
1 {} {0.0932469410337 0.613493231595 0.109756191216} 7 H3 94 0.0 1
1 {} {0.207345731034 0.789519701595 0.0710592912161} 7 H4 95 0.0 1
1 {} {0.589663471034 0.0853248515955 0.108238541216} 7 H5 96 0.0 1
1 {} {0.686406931034 0.265457861595 0.0717815112161} 7 H6 97 0.0 1
1 {} {0.589933781034 0.585027151595 0.108510551216} 7 H7 98 0.0 1
1 {} {0.691895641034 0.763191921595 0.0711048212161} 7 H8 99 0.0 1
14 {} {0.96456162281 0.388394388383 0.650802994334} 0 Si29 100 0.0 1
14 {} {0.537533939592 0.224899792995 0.65079488295} 0 Si30 101 0.0 1
8 {} {0.550553089285 0.351125345203 0.695205909026} 0 O64 102 0.0 1
14 {} {0.56784188549 0.518698149806 0.70533007695} 0 Si31 103 0.0 1
8 {} {0.538151920215 0.27085515064 0.582848637711} 0 O65 104 0.0 1
1 {} {0.612443064969 0.226893214592 0.560702023608} 0 H9 105 0.0 1
1 {} {0.0782183042558 0.0144697057437 0.618901798179} 0 H10 106 0.0 1
8 {} {0.834570786921 0.782799493356 0.699647406214} 0 O66 107 0.0 1
1 {} {0.773257597699 0.860953987218 0.695193733468} 0 H11 108 0.0 1
8 {} {0.120888117871 0.368077294306 0.673303451229} 0 O67 109 0.0 1
1 {} {0.148806277568 0.271608689271 0.673877021634} 0 H12 110 0.0 1
8 {} {0.18107923118 0.650119560187 0.631394017633} 0 O68 111 0.0 1
1 {} {0.12889612951 0.610105459146 0.662795045542} 0 H13 112 0.0 1
8 {} {0.674091891748 0.524748101042 0.762855016134} 0 O69 113 0.0 1
1 {} {0.772374979114 0.528233467542 0.754211956174} 0 H14 114 0.0 1
8 {} {0.439883398962 0.580045345455 0.771305258545} 0 O70 115 0.0 1
1 {} {0.503018200292 0.625194402882 0.797717601723} 0 H15 116 0.0 1
1 {} {0.383048319471 0.644041547532 0.748558193624} 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