iterations/neb0_image08_iter48.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 {} {0.849346536267 0.30768453229 0.0627940727313} Si1 1 0.0 1
14 {} {0.849957060801 0.385171297959 0.444430566518} Si2 2 0.0 1
14 {} {0.0992676917734 0.307457309723 0.192696858036} Si3 3 0.0 1
14 {} {0.0994174651894 0.383455040188 0.31781946826} Si4 4 0.0 1
14 {} {0.858613082704 0.542063831351 0.438477379923} Si5 5 0.0 1
14 {} {0.105125680877 0.538223950573 0.306812918909} Si6 6 0.0 1
14 {} {0.849524452732 0.458689902593 0.0661448121593} Si7 7 0.0 1
14 {} {0.845587847611 0.229764455446 0.442183610537} Si8 8 0.0 1
14 {} {0.100144855054 0.458780845635 0.193547088658} Si9 9 0.0 1
14 {} {0.0953926349672 0.229026632753 0.313745090737} Si10 10 0.0 1
8 {} {0.361534530404 0.595048042797 0.51717575693} O1 11 0.0 1
14 {} {0.349795244952 0.662209249901 0.517210581938} Si11 12 0.0 1
8 {} {0.112377505784 0.589418565195 0.209078843656} O2 13 0.0 1
1 {} {0.0120948251006 0.593911270879 0.149534378067} H1 14 0.0 1
8 {} {0.33464722026 0.17818084285 0.540587643744} O3 15 0.0 1
1 {} {0.933540947252 0.175155583855 0.601170717431} H2 16 0.0 1
8 {} {0.0843060332336 0.177309697515 0.215945853679} O4 17 0.0 1
1 {} {0.1832859035 0.173758573701 0.15580315687} H3 18 0.0 1
14 {} {0.849734650279 0.308015401616 0.564988441111} Si12 19 0.0 1
14 {} {0.849718484971 0.384266608961 0.938899669096} Si13 20 0.0 1
14 {} {0.099620112558 0.309188644278 0.694273346882} Si14 21 0.0 1
14 {} {0.10036133953 0.38774156143 0.81278276967} Si15 22 0.0 1
14 {} {0.851177759637 0.537266313224 0.95081625695} Si16 23 0.0 1
14 {} {0.101837067975 0.542835002798 0.822415892587} Si17 24 0.0 1
14 {} {0.850888820354 0.464111828312 0.561172246266} Si18 25 0.0 1
14 {} {0.845598903089 0.229038009926 0.942603868549} Si19 26 0.0 1
14 {} {0.100525364369 0.46656642878 0.691472606061} Si20 27 0.0 1
14 {} {0.0957625451615 0.23014958561 0.814942827155} Si21 28 0.0 1
8 {} {0.364123322867 0.588982819077 0.0468074914251} O5 29 0.0 1
1 {} {0.263589057574 0.594049058782 0.106250834572} H4 30 0.0 1
8 {} {0.119767615556 0.603720984317 0.778938934026} O6 31 0.0 1
1 {} {0.0913760009978 0.624459957554 0.70471078267} H5 32 0.0 1
8 {} {0.334504001452 0.177529533237 0.0410752334007} O7 33 0.0 1
1 {} {0.933546074047 0.173907384856 0.101051933364} H6 34 0.0 1
8 {} {0.0846374181283 0.179555872888 0.714023054819} O8 35 0.0 1
1 {} {0.18417160403 0.175774116234 0.654247211847} H7 36 0.0 1
14 {} {0.349234147881 0.307732192253 0.062816104179} Si22 37 0.0 1
14 {} {0.349481256294 0.385828662617 0.444279143164} Si23 38 0.0 1
14 {} {0.599284848391 0.307838621435 0.192607194459} Si24 39 0.0 1
14 {} {0.600028625982 0.383760889657 0.31837686863} Si25 40 0.0 1
14 {} {0.356110359069 0.541946573026 0.433847529141} Si26 41 0.0 1
14 {} {0.607892221948 0.539940750851 0.309241760857} Si27 42 0.0 1
14 {} {0.352332093582 0.458608386305 0.0680585801575} Si28 43 0.0 1
14 {} {0.345392769731 0.229635412462 0.441992253762} Si29 44 0.0 1
14 {} {0.602362695415 0.459853819812 0.196469545341} Si30 45 0.0 1
14 {} {0.595552866761 0.229417029722 0.313874556011} Si31 46 0.0 1
8 {} {0.868761674145 0.591693842534 0.535821739674} O9 47 0.0 1
1 {} {0.946148211613 0.622362835131 0.525439485568} H8 48 0.0 1
8 {} {0.615454848307 0.591057939336 0.211481020404} O10 49 0.0 1
1 {} {0.514220994061 0.594954728909 0.152415047492} H9 50 0.0 1
8 {} {0.834385205294 0.178388328511 0.540926983175} O11 51 0.0 1
1 {} {0.433726951885 0.174700459107 0.600778646634} H10 52 0.0 1
8 {} {0.584700255934 0.177775269281 0.215867255746} O12 53 0.0 1
1 {} {0.683666602943 0.17417913748 0.155727791816} H11 54 0.0 1
14 {} {0.349028951014 0.308173026633 0.564491534233} Si32 55 0.0 1
14 {} {0.35042938085 0.384471975524 0.939601144897} Si33 56 0.0 1
14 {} {0.599201754798 0.308471606171 0.693564567093} Si34 57 0.0 1
14 {} {0.599809686933 0.386490202887 0.812502645381} Si35 58 0.0 1
14 {} {0.351674688866 0.536841438281 0.952717190204} Si36 59 0.0 1
14 {} {0.599826141724 0.540717158141 0.821185956173} Si37 60 0.0 1
14 {} {0.350755092893 0.465251362394 0.560869571736} Si38 61 0.0 1
14 {} {0.345785104699 0.22902965946 0.942724301782} Si39 62 0.0 1
14 {} {0.60058036271 0.464761746842 0.691410941007} Si40 63 0.0 1
14 {} {0.595597618702 0.229756887703 0.814680623272} Si41 64 0.0 1
8 {} {0.861176975162 0.589748699955 0.0443393507438} O13 65 0.0 1
1 {} {0.762128827698 0.594538278031 0.105221709153} H12 66 0.0 1
8 {} {0.597222699592 0.596251429088 0.745592396594} O14 67 0.0 1
14 {} {0.590699119653 0.66153303902 0.747331792144} Si42 68 0.0 1
8 {} {0.834577931828 0.177527965792 0.0409101057309} O15 69 0.0 1
1 {} {0.433498186875 0.174025928182 0.101226413292} H13 70 0.0 1
8 {} {0.584515346497 0.178926893622 0.714437456393} O16 71 0.0 1
1 {} {0.683831366743 0.175413810435 0.654391917622} H14 72 0.0 1
7 {} {0.438406475682 0.688486548848 0.652962114261} N 73 0.0 1
1 {} {0.436712030569 0.75199376383 0.657354417857} H16 74 0.0 1
9 {} {0.786284058358 0.679494412257 0.718571211624} F4 75 0.0 1
9 {} {0.274851972135 0.680531795419 0.383207757188} F5 76 0.0 1
9 {} {0.550937217511 0.678993068871 0.886154889306} F3 77 0.0 1
9 {} {0.141434344484 0.66409417345 0.576044988477} F1 78 0.0 1
9 {} {0.436055410066 0.791155272988 0.65880967} F2 79 0.0 1
9 {} {0.557385691493 0.675610546473 0.46729299088} 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}}}
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@data
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Atom1 reference AsymmetricAtom
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 {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end