iterations/neb0_image07_iter26.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 {} {0.849087076104 0.307651570238 0.0627067758252} Si1 1 0.0 1
14 {} {0.849638816239 0.385226115429 0.444525258185} Si2 2 0.0 1
14 {} {0.0990044666126 0.307379328206 0.192665759129} Si3 3 0.0 1
14 {} {0.0989579163607 0.383476808019 0.317517622619} Si4 4 0.0 1
14 {} {0.857977058394 0.541969225776 0.437774747193} Si5 5 0.0 1
14 {} {0.103398879967 0.537677974979 0.306471976211} Si6 6 0.0 1
14 {} {0.847697567139 0.458913843146 0.0661493970975} Si7 7 0.0 1
14 {} {0.845453468497 0.229735626069 0.442173339242} Si8 8 0.0 1
14 {} {0.0993827560423 0.458616558936 0.192320869725} Si9 9 0.0 1
14 {} {0.0952501200702 0.228989829417 0.313791812071} Si10 10 0.0 1
8 {} {0.35981597656 0.596996805229 0.514914825105} O1 11 0.0 1
14 {} {0.33859472716 0.660537199734 0.520133404491} Si11 12 0.0 1
8 {} {0.112303164679 0.589589150818 0.210068198067} O2 13 0.0 1
1 {} {0.0127051795974 0.593784335167 0.149962543269} H1 14 0.0 1
8 {} {0.334479822587 0.178013020973 0.540634507504} O3 15 0.0 1
1 {} {0.933403645765 0.175158069412 0.60123066284} H2 16 0.0 1
8 {} {0.0841517891299 0.177243273774 0.215965954912} O4 17 0.0 1
1 {} {0.183139655158 0.173761994908 0.155845906939} H3 18 0.0 1
14 {} {0.849575324986 0.307976142897 0.564848590665} Si12 19 0.0 1
14 {} {0.84939958598 0.384360622165 0.939272260361} Si13 20 0.0 1
14 {} {0.0992861290745 0.308972633962 0.694359324234} Si14 21 0.0 1
14 {} {0.100046396504 0.387330498664 0.812907155753} Si15 22 0.0 1
14 {} {0.850553411762 0.537121469639 0.949779161052} Si16 23 0.0 1
14 {} {0.100837346256 0.542611065536 0.823189736542} Si17 24 0.0 1
14 {} {0.850867220992 0.46423454582 0.560752071998} Si18 25 0.0 1
14 {} {0.84548256903 0.228991543961 0.942621453079} Si19 26 0.0 1
14 {} {0.100157353389 0.465673467761 0.691284612639} Si20 27 0.0 1
14 {} {0.0956018214286 0.230077146693 0.814881723398} Si21 28 0.0 1
8 {} {0.363726479209 0.589124326434 0.046439655353} O5 29 0.0 1
1 {} {0.263297642872 0.593746062595 0.105897280993} H4 30 0.0 1
8 {} {0.123394390403 0.602570369223 0.776924412639} O6 31 0.0 1
1 {} {0.0752209326169 0.624533213466 0.710164708331} H5 32 0.0 1
8 {} {0.334341655721 0.177414580052 0.0410612149952} O7 33 0.0 1
1 {} {0.933389854287 0.173907880786 0.101099424038} H6 34 0.0 1
8 {} {0.0845183838923 0.179387931789 0.714115045036} O8 35 0.0 1
1 {} {0.184004783574 0.175721345691 0.654318291638} H7 36 0.0 1
14 {} {0.349107829246 0.307636725128 0.0628033863674} Si22 37 0.0 1
14 {} {0.349680908861 0.384954849509 0.4435887326} Si23 38 0.0 1
14 {} {0.599164983537 0.307822294998 0.192657614675} Si24 39 0.0 1
14 {} {0.600256844857 0.3837845738 0.318030013248} Si25 40 0.0 1
14 {} {0.353936189498 0.541871978918 0.434772526258} Si26 41 0.0 1
14 {} {0.606745795572 0.539957927693 0.310331128423} Si27 42 0.0 1
14 {} {0.352743256665 0.45889401746 0.0679038011044} Si28 43 0.0 1
14 {} {0.345240753708 0.229473012966 0.442003349602} Si29 44 0.0 1
14 {} {0.601730212837 0.460097128119 0.197122813811} Si30 45 0.0 1
14 {} {0.595402230516 0.229368389866 0.313908151304} Si31 46 0.0 1
8 {} {0.862118154584 0.59239794981 0.534050022589} O9 47 0.0 1
1 {} {0.947761262754 0.621389744596 0.526551841266} H8 48 0.0 1
8 {} {0.61426356116 0.591101646012 0.21198731673} O10 49 0.0 1
1 {} {0.514488159347 0.594491215765 0.151423756023} H9 50 0.0 1
8 {} {0.834247664714 0.178363919367 0.541022413282} O11 51 0.0 1
1 {} {0.433499516234 0.174682507747 0.600876500327} H10 52 0.0 1
8 {} {0.584572769256 0.177677767121 0.215910109149} O12 53 0.0 1
1 {} {0.68349702702 0.17412994347 0.15574561823} H11 54 0.0 1
14 {} {0.348806859627 0.30774695756 0.564673966526} Si32 55 0.0 1
14 {} {0.350471989749 0.384484613414 0.939870982804} Si33 56 0.0 1
14 {} {0.599139515523 0.308390177097 0.693554061687} Si34 57 0.0 1
14 {} {0.59990238647 0.386467472901 0.812097566198} Si35 58 0.0 1
14 {} {0.350853327958 0.536892057639 0.951667203408} Si36 59 0.0 1
14 {} {0.59944889617 0.539759505843 0.823558406002} Si37 60 0.0 1
14 {} {0.350824189882 0.463976161555 0.561753857741} Si38 61 0.0 1
14 {} {0.345570092861 0.228984815668 0.942746146583} Si39 62 0.0 1
14 {} {0.601191911098 0.464709843413 0.691742845027} Si40 63 0.0 1
14 {} {0.5954675688 0.229712303143 0.814707495675} Si41 64 0.0 1
8 {} {0.861775690065 0.589775814312 0.0437423488802} O13 65 0.0 1
1 {} {0.763399384192 0.59401034998 0.10455670336} H12 66 0.0 1
8 {} {0.596073939894 0.595689181839 0.744014500931} O14 67 0.0 1
14 {} {0.600104103331 0.660257509343 0.744404176727} Si42 68 0.0 1
8 {} {0.834439861101 0.177426027308 0.0409335213482} O15 69 0.0 1
1 {} {0.433345884555 0.17399725932 0.101199183186} H13 70 0.0 1
8 {} {0.584347944509 0.178840019243 0.714488852966} O16 71 0.0 1
1 {} {0.683658819921 0.175435423944 0.654448011618} H14 72 0.0 1
7 {} {0.449748809495 0.685785106153 0.64430192396} N 73 0.0 1
1 {} {0.439208133599 0.750902986873 0.65215280247} H16 74 0.0 1
9 {} {0.795053517568 0.678981711212 0.720083052645} F4 75 0.0 1
9 {} {0.290912955307 0.677193254256 0.381193415506} F5 76 0.0 1
9 {} {0.547004138023 0.680404338768 0.878345083036} F3 77 0.0 1
9 {} {0.131861466985 0.667190177658 0.574984888645} F1 78 0.0 1
9 {} {0.434713451918 0.788559719309 0.661270867717} F2 79 0.0 1
9 {} {0.572117417313 0.692290340566 0.488300674774} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
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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
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@end
@Columns AsymmetricBond
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