./neb0_image04_initial.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 {} {0.303325321438 0.0884039446818 0.608947514137} 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 {} {0.343888790037 0.346570862726 0.536446825012} 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 {} {0.30110371078 0.186928464115 0.552314707195} 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 {} {0.357728786359 0.4377579068 0.594893758664} 0 O8 15 0.0 1
8 {} {0.463395240827 0.309782703276 0.184022700973} 7 O9 16 0.0 1
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8 {} {0.220928500827 0.436366633276 0.194337700973} 7 O11 18 0.0 1
8 {} {0.196917808173 0.406783184666 0.513569341629} 0 O12 19 0.0 1
8 {} {0.265553040827 0.0711170732764 0.356231120973} 7 O13 20 0.0 1
8 {} {0.151940599493 0.0705531811488 0.637512030339} 0 O14 21 0.0 1
8 {} {0.012226590827 0.145558033276 0.336063180973} 7 O15 22 0.0 1
8 {} {0.897127872623 0.229484953034 0.658210317396} 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 {} {0.323871198696 0.592375787188 0.615931235544} 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 {} {0.344177423282 0.839584365972 0.538956509871} 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
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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
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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 {} {0.185410286256 0.864203694981 0.519548158016} 0 O28 42 0.0 1
8 {} {0.275296870827 0.578229813276 0.358358600973} 7 O29 43 0.0 1
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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 {} {0.813855365878 0.121246642196 0.616695316152} 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 {} {0.836917488191 0.352837818301 0.536006029485} 0 Si21 52 0.0 1
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8 {} {0.657030600827 0.325555303276 0.410149520973} 7 O37 58 0.0 1
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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 {} {0.816328650755 0.655581864572 0.651025357108} 0 Si24 71 0.0 1
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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 {} {0.839749094412 0.85534033218 0.544755649232} 0 Si28 75 0.0 1
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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
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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
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8 {} {0.670061341185 0.576814370683 0.65347867801} 0 O61 89 0.0 1
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8 {} {0.406840798284 0.60078438347 0.676769629557} 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
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14 {} {0.964615283388 0.386725409326 0.651078803017} 0 Si29 100 0.0 1
14 {} {0.54435719236 0.216909254451 0.649970953646} 0 Si30 101 0.0 1
8 {} {0.570128083755 0.341938650289 0.69378788867} 0 O64 102 0.0 1
14 {} {0.592496017847 0.500445083368 0.704767698521} 0 Si31 103 0.0 1
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1 {} {0.342929800151 0.700728459459 0.73738251491} 0 H16 117 0.0 1
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@data
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Name string {{}}
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@data
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