./iterations/neb0_image08_iter14.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849353526884 0.307871113122 0.0625564036083} Si1 1 0.0 1
14 {} {0.849971044362 0.385320906224 0.444369490805} Si2 2 0.0 1
14 {} {0.0992770943889 0.307587016898 0.192406337479} Si3 3 0.0 1
14 {} {0.0994642042266 0.383583376008 0.317579101489} Si4 4 0.0 1
14 {} {0.859965842525 0.54272647024 0.43824075568} Si5 5 0.0 1
14 {} {0.102855878053 0.537670576517 0.305494166531} Si6 6 0.0 1
14 {} {0.847114928359 0.459126429718 0.0665737231365} Si7 7 0.0 1
14 {} {0.845712507426 0.229948544226 0.442178091805} Si8 8 0.0 1
14 {} {0.0992979108179 0.458640388612 0.192036175085} Si9 9 0.0 1
14 {} {0.0954438898188 0.229168547811 0.313727997718} Si10 10 0.0 1
8 {} {0.336607292906 0.59187927647 0.524748739759} O1 11 0.0 1
14 {} {0.343265965097 0.659775124846 0.519595293945} Si11 12 0.0 1
8 {} {0.113113807586 0.589532602242 0.209152411878} O2 13 0.0 1
1 {} {0.0129767761099 0.594204086336 0.149331457731} H1 14 0.0 1
8 {} {0.334620227554 0.178036163987 0.540420210863} O3 15 0.0 1
1 {} {0.93355831516 0.175268208665 0.601081408818} H2 16 0.0 1
8 {} {0.0843465675247 0.177415925768 0.215948556741} O4 17 0.0 1
1 {} {0.183351894799 0.173892245144 0.155820501265} H3 18 0.0 1
14 {} {0.849932682316 0.308199529447 0.565066681187} Si12 19 0.0 1
14 {} {0.849316818172 0.384602033852 0.939011813716} Si13 20 0.0 1
14 {} {0.099581466783 0.309431998073 0.694553999801} Si14 21 0.0 1
14 {} {0.10055009339 0.387985590905 0.813023523373} Si15 22 0.0 1
14 {} {0.851866175949 0.537450912287 0.950336513315} Si16 23 0.0 1
14 {} {0.102991911703 0.541384643153 0.822668360531} Si17 24 0.0 1
14 {} {0.851193538807 0.464393445775 0.560377402741} Si18 25 0.0 1
14 {} {0.845702932795 0.229183479438 0.94250929532} Si19 26 0.0 1
14 {} {0.100871357062 0.466073280166 0.690351374411} Si20 27 0.0 1
14 {} {0.0958646552022 0.230356766829 0.814979085929} Si21 28 0.0 1
8 {} {0.363367805082 0.589465015751 0.0464990098512} O5 29 0.0 1
1 {} {0.263028134943 0.594034886064 0.106913241308} H4 30 0.0 1
8 {} {0.111266757013 0.60361259596 0.777636881498} O6 31 0.0 1
1 {} {0.0945433565003 0.626875169794 0.707603216195} H5 32 0.0 1
8 {} {0.334622852591 0.177693047796 0.0410567320281} O7 33 0.0 1
1 {} {0.933634654502 0.174079380203 0.101061829899} H6 34 0.0 1
8 {} {0.0847989291913 0.179778312608 0.713969283255} O8 35 0.0 1
1 {} {0.184314229142 0.175981546666 0.65417723266} H7 36 0.0 1
14 {} {0.349398895762 0.307900834709 0.0627008726226} Si22 37 0.0 1
14 {} {0.35005145613 0.384691071868 0.443420929968} Si23 38 0.0 1
14 {} {0.599433884757 0.308108763497 0.192374977383} Si24 39 0.0 1
14 {} {0.600483587438 0.384167213034 0.317851385127} Si25 40 0.0 1
14 {} {0.350159248454 0.539909756147 0.434152025441} Si26 41 0.0 1
14 {} {0.606923216596 0.541733165077 0.312719898731} Si27 42 0.0 1
14 {} {0.353767284688 0.458912279717 0.0687347376812} Si28 43 0.0 1
14 {} {0.345333444413 0.229585228618 0.442032608023} Si29 44 0.0 1
14 {} {0.601820679859 0.46127804881 0.199561784153} Si30 45 0.0 1
14 {} {0.595609788572 0.229628647951 0.313974119726} Si31 46 0.0 1
8 {} {0.868804588474 0.591774725645 0.537622187974} O9 47 0.0 1
1 {} {0.951875591555 0.62149099418 0.532841147748} H8 48 0.0 1
8 {} {0.616609348855 0.591169532688 0.209622367255} O10 49 0.0 1
1 {} {0.51489155677 0.595307433434 0.150488370572} H9 50 0.0 1
8 {} {0.834381881703 0.17852136378 0.540871566786} O11 51 0.0 1
1 {} {0.433623161809 0.174711461278 0.600714566017} H10 52 0.0 1
8 {} {0.584796714407 0.177966602426 0.215901797205} O12 53 0.0 1
1 {} {0.683774483068 0.174361905858 0.155765007112} H11 54 0.0 1
14 {} {0.348880758861 0.307799679454 0.564872466256} Si32 55 0.0 1
14 {} {0.35124303248 0.384737018456 0.939622872039} Si33 56 0.0 1
14 {} {0.599314518897 0.308620157317 0.693398707797} Si34 57 0.0 1
14 {} {0.600164874794 0.38673594918 0.812069923497} Si35 58 0.0 1
14 {} {0.353349166132 0.537091013341 0.952771730901} Si36 59 0.0 1
14 {} {0.600755944111 0.541161855055 0.820158357054} Si37 60 0.0 1
14 {} {0.351418643681 0.463158131964 0.561145661387} Si38 61 0.0 1
14 {} {0.345861965764 0.229209868312 0.942668552853} Si39 62 0.0 1
14 {} {0.601339688831 0.464907625871 0.69076780908} Si40 63 0.0 1
14 {} {0.595675952262 0.229941127186 0.814715996805} Si41 64 0.0 1
8 {} {0.862132091749 0.590079975894 0.0434454898633} O13 65 0.0 1
1 {} {0.763195316306 0.594160560921 0.105439493371} H12 66 0.0 1
8 {} {0.594752219356 0.596242686582 0.742732790559} O14 67 0.0 1
14 {} {0.597753095416 0.661244111701 0.744108139267} Si42 68 0.0 1
8 {} {0.834651986903 0.177675693624 0.0409130715717} O15 69 0.0 1
1 {} {0.433653805887 0.174202182658 0.101185196628} H13 70 0.0 1
8 {} {0.584523143438 0.179121488199 0.714368559433} O16 71 0.0 1
1 {} {0.683871088012 0.175629606929 0.654331576266} H14 72 0.0 1
7 {} {0.449429630195 0.687662418602 0.645110651828} N 73 0.0 1
1 {} {0.442886073276 0.750181777658 0.64684676235} H16 74 0.0 1
9 {} {0.794207878833 0.679913267807 0.720849680843} F4 75 0.0 1
9 {} {0.277463972188 0.681003168485 0.387163239236} F5 76 0.0 1
9 {} {0.542243870797 0.680568837873 0.878732822745} F3 77 0.0 1
9 {} {0.137602327881 0.664206586673 0.581880345814} F1 78 0.0 1
9 {} {0.43525721815 0.789590848998 0.662169266536} F2 79 0.0 1
9 {} {0.564929578717 0.676140999897 0.468375536604} F6 80 0.0 1
@end
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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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Atom2 reference AsymmetricAtom
Key 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 {{}}
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Type string atom
UseColor int 0
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@data
@end