iterations/neb0_image01_iter8.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847794952165 0.306652546024 0.0634492622519} Si1 1 0.0 1
14 {} {0.848079262844 0.385025127942 0.444662388087} Si2 2 0.0 1
14 {} {0.0976068963669 0.306684059229 0.193221463014} Si3 3 0.0 1
14 {} {0.0980256250626 0.38290078654 0.318111408977} Si4 4 0.0 1
14 {} {0.853674185939 0.540585384455 0.434597847076} Si5 5 0.0 1
14 {} {0.103335598809 0.537070796812 0.308585685892} Si6 6 0.0 1
14 {} {0.849173517764 0.457876260136 0.0651934550936} Si7 7 0.0 1
14 {} {0.844109320989 0.228831261582 0.441964257842} Si8 8 0.0 1
14 {} {0.0990182842348 0.458106087437 0.193077696976} Si9 9 0.0 1
14 {} {0.094175821363 0.228206228028 0.314294863424} Si10 10 0.0 1
8 {} {0.361515727323 0.593015087258 0.518715662151} O1 11 0.0 1
14 {} {0.349425429425 0.657129587968 0.521187439739} Si11 12 0.0 1
8 {} {0.111637259655 0.589515343559 0.21284502608} O2 13 0.0 1
1 {} {0.0117479109172 0.593088427885 0.152596389352} H1 14 0.0 1
8 {} {0.333242705508 0.177601968358 0.541630926239} O3 15 0.0 1
1 {} {0.93255985356 0.174520847934 0.602058314291} H2 16 0.0 1
8 {} {0.083131404525 0.176547595349 0.216056290705} O4 17 0.0 1
1 {} {0.182126666595 0.173068653572 0.155878701642} H3 18 0.0 1
14 {} {0.847593483397 0.307307323281 0.564196834484} Si12 19 0.0 1
14 {} {0.849083170531 0.383010779754 0.93893414267} Si13 20 0.0 1
14 {} {0.0976744173472 0.307369250436 0.69309244011} Si14 21 0.0 1
14 {} {0.0988870075358 0.385286886451 0.812038079522} Si15 22 0.0 1
14 {} {0.849819166034 0.536543604861 0.949141932163} Si16 23 0.0 1
14 {} {0.0978588900139 0.540159502333 0.822837461375} Si17 24 0.0 1
14 {} {0.849703266383 0.463864764655 0.562936060636} Si18 25 0.0 1
14 {} {0.844099376403 0.228091131 0.942793896168} Si19 26 0.0 1
14 {} {0.0987401465616 0.463955814448 0.692924580733} Si20 27 0.0 1
14 {} {0.0940838722683 0.228852762188 0.81507250949} Si21 28 0.0 1
8 {} {0.360527344055 0.588610655826 0.0460062408177} O5 29 0.0 1
1 {} {0.261094585682 0.593144070406 0.10619288104} H4 30 0.0 1
8 {} {0.111573223441 0.595357420311 0.743398509887} O6 31 0.0 1
1 {} {0.0163841967912 0.622694569849 0.737993631378} H5 32 0.0 1
8 {} {0.333080931567 0.176416404127 0.0411179366783} O7 33 0.0 1
1 {} {0.932202701965 0.173138245715 0.101491751064} H6 34 0.0 1
8 {} {0.0833043344274 0.177848463024 0.714993975102} O8 35 0.0 1
1 {} {0.182637201206 0.174520624848 0.6548892109} H7 36 0.0 1
14 {} {0.347529928487 0.306607309555 0.063469381953} Si22 37 0.0 1
14 {} {0.348428491123 0.384765899349 0.444334073324} Si23 38 0.0 1
14 {} {0.597677265936 0.306535357874 0.19297001994} Si24 39 0.0 1
14 {} {0.598464113338 0.382754460537 0.31772967521} Si25 40 0.0 1
14 {} {0.355344407057 0.538747472336 0.432996365948} Si26 41 0.0 1
14 {} {0.605317672621 0.536889671502 0.307279828975} Si27 42 0.0 1
14 {} {0.348590866621 0.457786588431 0.0655801595247} Si28 43 0.0 1
14 {} {0.344313641902 0.228736751862 0.441931259489} Si29 44 0.0 1
14 {} {0.599450630439 0.457897354282 0.192480550651} Si30 45 0.0 1
14 {} {0.594238308801 0.228037036822 0.313993314179} Si31 46 0.0 1
8 {} {0.842355033798 0.595784512547 0.516818050428} O9 47 0.0 1
1 {} {0.939571117946 0.62086646803 0.519047138591} H8 48 0.0 1
8 {} {0.613951680182 0.588642329983 0.209902957626} O10 49 0.0 1
1 {} {0.512425189376 0.592792420642 0.151120656595} H9 50 0.0 1
8 {} {0.833269175811 0.177769707349 0.541861083447} O11 51 0.0 1
1 {} {0.432422562591 0.174349084589 0.601885319029} H10 52 0.0 1
8 {} {0.583332024225 0.176342428303 0.215857769011} O12 53 0.0 1
1 {} {0.682214472879 0.172949206363 0.155535388322} H11 54 0.0 1
14 {} {0.347776794689 0.307173926264 0.564261354724} Si32 55 0.0 1
14 {} {0.348405071053 0.382974559249 0.939091992905} Si33 56 0.0 1
14 {} {0.597721203511 0.307369496386 0.693247244776} Si34 57 0.0 1
14 {} {0.598781661989 0.385165653151 0.812627961422} Si35 58 0.0 1
14 {} {0.347428455534 0.536464982987 0.949979639035} Si36 59 0.0 1
14 {} {0.597116683441 0.538869227716 0.824445950625} Si37 60 0.0 1
14 {} {0.349191386174 0.463201429097 0.563676283981} Si38 61 0.0 1
14 {} {0.343955347957 0.228057129903 0.942850582639} Si39 62 0.0 1
14 {} {0.599586434516 0.463537907086 0.692572290789} Si40 63 0.0 1
14 {} {0.594029612464 0.228856196008 0.815182636013} Si41 64 0.0 1
8 {} {0.86202852613 0.589091957296 0.0443621331576} O13 65 0.0 1
1 {} {0.76206206099 0.593038966079 0.104732080182} H12 66 0.0 1
8 {} {0.591421709118 0.594109539182 0.742721509166} O14 67 0.0 1
14 {} {0.603774087631 0.65822579202 0.740557287936} Si42 68 0.0 1
8 {} {0.833352897067 0.176461318825 0.041111807075} O15 69 0.0 1
1 {} {0.43212728278 0.172982236462 0.101279538232} H13 70 0.0 1
8 {} {0.583221312032 0.177885008487 0.715037131463} O16 71 0.0 1
1 {} {0.682552028208 0.174613384313 0.65489435022} H14 72 0.0 1
7 {} {0.470780143639 0.685857224954 0.633318623783} N 73 0.0 1
1 {} {0.458603951892 0.726328646491 0.64050588536} H16 74 0.0 1
9 {} {0.807858036946 0.672111068228 0.72111830235} F4 75 0.0 1
9 {} {0.390354051042 0.680451875227 0.38593656566} F5 76 0.0 1
9 {} {0.561926469049 0.681027177789 0.874871544275} F3 77 0.0 1
9 {} {0.145247010947 0.670438926602 0.53755262399} F1 78 0.0 1
9 {} {0.421332819049 0.793094476732 0.667982489342} F2 79 0.0 1
9 {} {0.577783314275 0.796193819175 0.567361373443} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
Origin int {{0 0 0}}
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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@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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end