./iterations/neb0_image01_iter28.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 {} {0.847817710772 0.30666013494 0.0634091032526} Si1 1 0.0 1
14 {} {0.8480477501 0.385023290573 0.444741848519} Si2 2 0.0 1
14 {} {0.0976799102469 0.306686585891 0.193220870008} Si3 3 0.0 1
14 {} {0.0979727052252 0.382910010439 0.318083854207} Si4 4 0.0 1
14 {} {0.853518639854 0.540661518163 0.434788035523} Si5 5 0.0 1
14 {} {0.103387222128 0.537123820505 0.308817509792} Si6 6 0.0 1
14 {} {0.849204521315 0.457942324154 0.0650132092505} Si7 7 0.0 1
14 {} {0.844228956529 0.228851795751 0.44195602827} Si8 8 0.0 1
14 {} {0.0991185388518 0.458142082996 0.193093738141} Si9 9 0.0 1
14 {} {0.0942568716926 0.228206174572 0.314257895979} Si10 10 0.0 1
8 {} {0.364259045023 0.593497231193 0.517861135575} O1 11 0.0 1
14 {} {0.345579177198 0.657253627415 0.521373408966} Si11 12 0.0 1
8 {} {0.111487514118 0.589527930912 0.212920673778} O2 13 0.0 1
1 {} {0.0117046594055 0.593077856039 0.152570582859} H1 14 0.0 1
8 {} {0.333363950024 0.177629747379 0.541593541911} O3 15 0.0 1
1 {} {0.932620057691 0.174519959474 0.601992527793} H2 16 0.0 1
8 {} {0.0831807202193 0.176553966106 0.216030074115} O4 17 0.0 1
1 {} {0.182206646692 0.173088934969 0.155862627076} H3 18 0.0 1
14 {} {0.84770765751 0.307307777058 0.564223759127} Si12 19 0.0 1
14 {} {0.849066497538 0.383022395856 0.938979201063} Si13 20 0.0 1
14 {} {0.0977884294397 0.307374497144 0.693125308145} Si14 21 0.0 1
14 {} {0.0989167659813 0.385266468804 0.812027576734} Si15 22 0.0 1
14 {} {0.849174827442 0.536714331284 0.948851440922} Si16 23 0.0 1
14 {} {0.0981536650991 0.540628521621 0.822583766538} Si17 24 0.0 1
14 {} {0.849724107899 0.463874013085 0.562892431195} Si18 25 0.0 1
14 {} {0.844171661124 0.228102879896 0.94272922568} Si19 26 0.0 1
14 {} {0.0986259598084 0.464028138472 0.693298302563} Si20 27 0.0 1
14 {} {0.0941801458333 0.228871287729 0.815010304306} Si21 28 0.0 1
8 {} {0.360872769837 0.588583946263 0.046078511916} O5 29 0.0 1
1 {} {0.261234155717 0.593133084309 0.106048090387} H4 30 0.0 1
8 {} {0.111972424812 0.596387331986 0.742238542426} O6 31 0.0 1
1 {} {0.0168608486401 0.621515338295 0.739696607567} H5 32 0.0 1
8 {} {0.333141400679 0.176431860588 0.0411037351187} O7 33 0.0 1
1 {} {0.932296183016 0.173151495459 0.101417758079} H6 34 0.0 1
8 {} {0.0833803770227 0.177863232801 0.714982466374} O8 35 0.0 1
1 {} {0.182710835566 0.174531701423 0.654883226374} H7 36 0.0 1
14 {} {0.347604504531 0.30661207542 0.0634214190662} Si22 37 0.0 1
14 {} {0.348391853676 0.384820932879 0.44439906871} Si23 38 0.0 1
14 {} {0.597716500428 0.306551263705 0.193004867532} Si24 39 0.0 1
14 {} {0.598470881176 0.38275354931 0.317753382797} Si25 40 0.0 1
14 {} {0.355606138808 0.539282835152 0.433488693261} Si26 41 0.0 1
14 {} {0.605179329857 0.536894428402 0.307338633885} Si27 42 0.0 1
14 {} {0.348745235093 0.45785298454 0.0655341449553} Si28 43 0.0 1
14 {} {0.344386556273 0.228757045396 0.441912574568} Si29 44 0.0 1
14 {} {0.59954179022 0.457902607684 0.192501707757} Si30 45 0.0 1
14 {} {0.594320821905 0.228081265362 0.314024354887} Si31 46 0.0 1
8 {} {0.842603778259 0.59579668511 0.51725602674} O9 47 0.0 1
1 {} {0.93989462444 0.620835486975 0.518540227367} H8 48 0.0 1
8 {} {0.613633099917 0.588769490685 0.210389978837} O10 49 0.0 1
1 {} {0.512444252073 0.592820732259 0.151270036993} H9 50 0.0 1
8 {} {0.833335850489 0.177784317086 0.541800825438} O11 51 0.0 1
1 {} {0.43256186478 0.174358355563 0.601829594151} H10 52 0.0 1
8 {} {0.583369832305 0.176395486156 0.215895295655} O12 53 0.0 1
1 {} {0.682293425544 0.172986202261 0.155616527532} H11 54 0.0 1
14 {} {0.347842181033 0.307187556016 0.564245410972} Si32 55 0.0 1
14 {} {0.348441727937 0.383014062955 0.939229529756} Si33 56 0.0 1
14 {} {0.59781274733 0.307386043569 0.69328503765} Si34 57 0.0 1
14 {} {0.598751925925 0.385206304297 0.812586741309} Si35 58 0.0 1
14 {} {0.347295662391 0.53650614096 0.94988010426} Si36 59 0.0 1
14 {} {0.596647211663 0.539058801828 0.824356749514} Si37 60 0.0 1
14 {} {0.349136423939 0.463367548047 0.563730470789} Si38 61 0.0 1
14 {} {0.344023684256 0.228058281433 0.942812870647} Si39 62 0.0 1
14 {} {0.599633461015 0.463656150667 0.692799554877} Si40 63 0.0 1
14 {} {0.594088631455 0.228860852021 0.815146690513} Si41 64 0.0 1
8 {} {0.862049892722 0.589132190952 0.0444443933469} O13 65 0.0 1
1 {} {0.76204477229 0.593139673128 0.104659243784} H12 66 0.0 1
8 {} {0.591289648983 0.594136909403 0.742677918075} O14 67 0.0 1
14 {} {0.603995559962 0.658115350489 0.74084381611} Si42 68 0.0 1
8 {} {0.833391716543 0.176499360052 0.041087335714} O15 69 0.0 1
1 {} {0.432187148321 0.173003346965 0.101275979513} H13 70 0.0 1
8 {} {0.583303817415 0.177887536515 0.715035356823} O16 71 0.0 1
1 {} {0.6826536265 0.174610672318 0.654910800137} H14 72 0.0 1
7 {} {0.470198557808 0.684411557604 0.633233474469} N 73 0.0 1
1 {} {0.458309694601 0.724870421345 0.640106105773} H16 74 0.0 1
9 {} {0.808546151338 0.672232676688 0.721339102228} F4 75 0.0 1
9 {} {0.391748611249 0.680018131084 0.387119553169} F5 76 0.0 1
9 {} {0.561828746719 0.681121520364 0.875066318802} F3 77 0.0 1
9 {} {0.140722306954 0.67070175024 0.53772270369} F1 78 0.0 1
9 {} {0.422368221099 0.7933423865 0.667146867232} F2 79 0.0 1
9 {} {0.578016886823 0.79550804597 0.565774909774} F6 80 0.0 1
@end
@Columns Cell
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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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
@end
@data
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