iterations/neb0_image07_iter22.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849099052315 0.307666034543 0.0627600463724} Si1 1 0.0 1
14 {} {0.849693789472 0.38524404952 0.444573187079} Si2 2 0.0 1
14 {} {0.099017839088 0.307410788855 0.192561774822} Si3 3 0.0 1
14 {} {0.0990261295653 0.38347859421 0.317489665523} Si4 4 0.0 1
14 {} {0.858823973158 0.542267988076 0.43776470338} Si5 5 0.0 1
14 {} {0.102897751842 0.537618240931 0.306096850726} Si6 6 0.0 1
14 {} {0.847346943134 0.458997264906 0.0663127827758} Si7 7 0.0 1
14 {} {0.845451743997 0.229749665587 0.442152729348} Si8 8 0.0 1
14 {} {0.0993143865152 0.458583815593 0.192172772306} Si9 9 0.0 1
14 {} {0.0952393236172 0.228999135427 0.313817066375} Si10 10 0.0 1
8 {} {0.355283275499 0.595462345541 0.517544747263} O1 11 0.0 1
14 {} {0.33719037091 0.661375405926 0.52008379649} Si11 12 0.0 1
8 {} {0.11236397102 0.58956569176 0.210016732804} O2 13 0.0 1
1 {} {0.012956429414 0.593850560706 0.150005749974} H1 14 0.0 1
8 {} {0.33445060621 0.178008350828 0.540598331578} O3 15 0.0 1
1 {} {0.933416445522 0.175164800326 0.601226548775} H2 16 0.0 1
8 {} {0.0841402205955 0.177268650201 0.215980197648} O4 17 0.0 1
1 {} {0.183162473056 0.173772765917 0.155841474986} H3 18 0.0 1
14 {} {0.849620527695 0.308007269482 0.564908126356} Si12 19 0.0 1
14 {} {0.849344349276 0.38440297866 0.939249834616} Si13 20 0.0 1
14 {} {0.0992922024972 0.309048080732 0.694328476523} Si14 21 0.0 1
14 {} {0.100132626315 0.387419620279 0.812749140817} Si15 22 0.0 1
14 {} {0.850304817522 0.537188958068 0.949627191128} Si16 23 0.0 1
14 {} {0.10105923744 0.542431158983 0.823596160887} Si17 24 0.0 1
14 {} {0.850894678626 0.464230704568 0.560829637093} Si18 25 0.0 1
14 {} {0.845494199789 0.228994386666 0.942590574154} Si19 26 0.0 1
14 {} {0.100221375068 0.465357746405 0.690578833819} Si20 27 0.0 1
14 {} {0.0956030108317 0.230100881546 0.814909681438} Si21 28 0.0 1
8 {} {0.36332729356 0.589165317042 0.0463934323721} O5 29 0.0 1
1 {} {0.263145810597 0.593777511457 0.106116795697} H4 30 0.0 1
8 {} {0.119384950782 0.602602728598 0.775738134177} O6 31 0.0 1
1 {} {0.0780185461913 0.62515964279 0.71062350438} H5 32 0.0 1
8 {} {0.334342996801 0.177449077092 0.0410572641428} O7 33 0.0 1
1 {} {0.933414920437 0.173927839853 0.101107827593} H6 34 0.0 1
8 {} {0.0845224910387 0.17943178272 0.714123164683} O8 35 0.0 1
1 {} {0.184043092293 0.175745944015 0.654302773715} H7 36 0.0 1
14 {} {0.349116589737 0.307665622939 0.0628739800793} Si22 37 0.0 1
14 {} {0.349704966951 0.384799878259 0.443569697806} Si23 38 0.0 1
14 {} {0.599174562769 0.307862115213 0.192516847942} Si24 39 0.0 1
14 {} {0.60028641957 0.383913434938 0.317883380633} Si25 40 0.0 1
14 {} {0.352410615888 0.540851872814 0.433971942943} Si26 41 0.0 1
14 {} {0.607086212157 0.540184710916 0.310636133243} Si27 42 0.0 1
14 {} {0.353007779396 0.458902918747 0.0681224050629} Si28 43 0.0 1
14 {} {0.345240783656 0.229454531851 0.441972879442} Si29 44 0.0 1
14 {} {0.601586333393 0.460357635515 0.197777010657} Si30 45 0.0 1
14 {} {0.5954125817 0.229366410874 0.313974074308} Si31 46 0.0 1
8 {} {0.862995345328 0.592569845781 0.534248167338} O9 47 0.0 1
1 {} {0.9484794097 0.621125281729 0.52800854176} H8 48 0.0 1
8 {} {0.614437695399 0.591101932789 0.211494086699} O10 49 0.0 1
1 {} {0.514657705385 0.594616738123 0.151010379016} H9 50 0.0 1
8 {} {0.834223163656 0.178393172162 0.540998875211} O11 51 0.0 1
1 {} {0.433488819681 0.174676489531 0.600878259668} H10 52 0.0 1
8 {} {0.584559997111 0.177707206358 0.21591678662} O12 53 0.0 1
1 {} {0.68352644622 0.174145596862 0.155740575014} H11 54 0.0 1
14 {} {0.348764952823 0.307729389218 0.564789563719} Si32 55 0.0 1
14 {} {0.350605600619 0.384489881334 0.939815933414} Si33 56 0.0 1
14 {} {0.599146117769 0.308408855286 0.693407130213} Si34 57 0.0 1
14 {} {0.59990034571 0.386503290202 0.812083753608} Si35 58 0.0 1
14 {} {0.35185734587 0.536994359456 0.951550468164} Si36 59 0.0 1
14 {} {0.599915746099 0.540055316894 0.823413032737} Si37 60 0.0 1
14 {} {0.351044734331 0.4634584518 0.561952829485} Si38 61 0.0 1
14 {} {0.345587893839 0.228993227701 0.942713823293} Si39 62 0.0 1
14 {} {0.601165129121 0.464778905068 0.691346402649} Si40 63 0.0 1
14 {} {0.595470031152 0.229734273108 0.814765522941} Si41 64 0.0 1
8 {} {0.862108497583 0.589816464448 0.0436159589547} O13 65 0.0 1
1 {} {0.763501257302 0.593934704429 0.104633638859} H12 66 0.0 1
8 {} {0.594550212468 0.595331775997 0.743158309531} O14 67 0.0 1
14 {} {0.601704098774 0.660076954339 0.745125937075} Si42 68 0.0 1
8 {} {0.834427542988 0.177453633637 0.0409302387867} O15 69 0.0 1
1 {} {0.433388769012 0.174015140248 0.101199207892} H13 70 0.0 1
8 {} {0.58432816778 0.178885874477 0.71448888442} O16 71 0.0 1
1 {} {0.683677507152 0.175459949754 0.654432585229} H14 72 0.0 1
7 {} {0.450074115433 0.685794710221 0.64509741815} N 73 0.0 1
1 {} {0.440298272201 0.750092778637 0.650310522247} H16 74 0.0 1
9 {} {0.797896999398 0.679295234576 0.719790734239} F4 75 0.0 1
9 {} {0.290805173215 0.677496739326 0.380734664248} F5 76 0.0 1
9 {} {0.544987471218 0.680786288132 0.878914544323} F3 77 0.0 1
9 {} {0.129950993988 0.666633507379 0.576911961696} F1 78 0.0 1
9 {} {0.434929717246 0.788313082937 0.661469180376} F2 79 0.0 1
9 {} {0.575518764337 0.693280340743 0.486175339034} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end