iterations/neb0_image07_iter52.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 {} {0.849105591506 0.307547005468 0.0629850940099} Si1 1 0.0 1
14 {} {0.849759813728 0.385203576736 0.444628700675} Si2 2 0.0 1
14 {} {0.0991116134784 0.30735673529 0.192761725309} Si3 3 0.0 1
14 {} {0.0993037556022 0.383489714823 0.31775448912} Si4 4 0.0 1
14 {} {0.857326467976 0.54125675053 0.437225440194} Si5 5 0.0 1
14 {} {0.104313275823 0.538168889905 0.30784589909} Si6 6 0.0 1
14 {} {0.850195850993 0.458800970138 0.0657866805406} Si7 7 0.0 1
14 {} {0.845380869919 0.229671059082 0.442131075107} Si8 8 0.0 1
14 {} {0.100305935612 0.458875282469 0.193643465866} Si9 9 0.0 1
14 {} {0.0952356697365 0.228922883316 0.31390880721} Si10 10 0.0 1
8 {} {0.366800684577 0.595716556892 0.515557186751} O1 11 0.0 1
14 {} {0.341814141507 0.660880419467 0.517366337481} Si11 12 0.0 1
8 {} {0.111612452085 0.589661664039 0.210322647093} O2 13 0.0 1
1 {} {0.0117834774779 0.593381540552 0.15007631098} H1 14 0.0 1
8 {} {0.334544812991 0.178169555833 0.540697063715} O3 15 0.0 1
1 {} {0.933423988168 0.175129431805 0.601280836143} H2 16 0.0 1
8 {} {0.0842028970223 0.177185543311 0.216028364466} O4 17 0.0 1
1 {} {0.183130873551 0.173728400396 0.155794648798} H3 18 0.0 1
14 {} {0.849437970712 0.3079349756 0.564932554622} Si12 19 0.0 1
14 {} {0.849755768497 0.384135218773 0.939085894678} Si13 20 0.0 1
14 {} {0.0994361437607 0.308963975366 0.694093615688} Si14 21 0.0 1
14 {} {0.100191126773 0.387491343666 0.812505029543} Si15 22 0.0 1
14 {} {0.850160784471 0.537422924915 0.949178778387} Si16 23 0.0 1
14 {} {0.102144788214 0.542568606255 0.825440854374} Si17 24 0.0 1
14 {} {0.851032921238 0.463996867588 0.562198753438} Si18 25 0.0 1
14 {} {0.845394501637 0.228927028932 0.942586329297} Si19 26 0.0 1
14 {} {0.100216863661 0.466606197725 0.692457322156} Si20 27 0.0 1
14 {} {0.0955932870155 0.229988062441 0.814980793488} Si21 28 0.0 1
8 {} {0.36446055743 0.588818352751 0.0468275465828} O5 29 0.0 1
1 {} {0.263649920026 0.593901700431 0.105645678695} H4 30 0.0 1
8 {} {0.137283698963 0.602515337728 0.772332116929} O6 31 0.0 1
1 {} {0.0634577995202 0.621845212778 0.714263271463} H5 32 0.0 1
8 {} {0.334329352512 0.177337033526 0.0410075582264} O7 33 0.0 1
1 {} {0.933364169108 0.173852326574 0.101091583781} H6 34 0.0 1
8 {} {0.084510487372 0.179284332226 0.714222327756} O8 35 0.0 1
1 {} {0.183958886051 0.175657596557 0.654317373074} H7 36 0.0 1
14 {} {0.34904617157 0.307568859244 0.0629497309071} Si22 37 0.0 1
14 {} {0.349228662189 0.386030873775 0.444632367806} Si23 38 0.0 1
14 {} {0.599017205261 0.307661139611 0.192709216185} Si24 39 0.0 1
14 {} {0.599737924652 0.383758857029 0.31821463414} Si25 40 0.0 1
14 {} {0.356726276616 0.541508878241 0.432776596636} Si26 41 0.0 1
14 {} {0.607901135097 0.539124709361 0.308867258439} Si27 42 0.0 1
14 {} {0.351735192374 0.458509860431 0.0677949753442} Si28 43 0.0 1
14 {} {0.345293898865 0.229600533992 0.441926830259} Si29 44 0.0 1
14 {} {0.602251132299 0.459539669538 0.195101190834} Si30 45 0.0 1
14 {} {0.595386952678 0.229232233128 0.313991930917} Si31 46 0.0 1
8 {} {0.862543078309 0.592124501174 0.533656710466} O9 47 0.0 1
1 {} {0.941848773605 0.622020317268 0.520691900484} H8 48 0.0 1
8 {} {0.614831718217 0.590926797171 0.212237538698} O10 49 0.0 1
1 {} {0.513752655528 0.594240329895 0.152627494538} H9 50 0.0 1
8 {} {0.8342706612 0.178293565886 0.541002640836} O11 51 0.0 1
1 {} {0.433632713309 0.174741736901 0.600915754193} H10 52 0.0 1
8 {} {0.584529758183 0.177569351596 0.215913372588} O12 53 0.0 1
1 {} {0.683469279286 0.174081160251 0.155698217929} H11 54 0.0 1
14 {} {0.34892528089 0.308203408323 0.564425510647} Si32 55 0.0 1
14 {} {0.350067515747 0.384273865438 0.939731852453} Si33 56 0.0 1
14 {} {0.598968514862 0.308293623954 0.693553276906} Si34 57 0.0 1
14 {} {0.599571972239 0.386295526662 0.812441597295} Si35 58 0.0 1
14 {} {0.349872421259 0.536535580513 0.951993884526} Si36 59 0.0 1
14 {} {0.598162728674 0.539508642565 0.824452035643} Si37 60 0.0 1
14 {} {0.350061964442 0.465217006372 0.562237891882} Si38 61 0.0 1
14 {} {0.345564598379 0.228909451042 0.942714083847} Si39 62 0.0 1
14 {} {0.600308474369 0.464577623763 0.691602656042} Si40 63 0.0 1
14 {} {0.595390641847 0.229605389088 0.814744438656} Si41 64 0.0 1
8 {} {0.86117969545 0.589781757366 0.0442866261639} O13 65 0.0 1
1 {} {0.76189961912 0.594279302843 0.104828587005} H12 66 0.0 1
8 {} {0.597727389332 0.595288369383 0.745200018919} O14 67 0.0 1
14 {} {0.59786480812 0.659718805881 0.744877765138} Si42 68 0.0 1
8 {} {0.834441169531 0.177353226688 0.0408659485768} O15 69 0.0 1
1 {} {0.433282788976 0.173931949814 0.101234957132} H13 70 0.0 1
8 {} {0.584437464646 0.178714945227 0.71455178161} O16 71 0.0 1
1 {} {0.68371403097 0.175336450054 0.65441778945} H14 72 0.0 1
7 {} {0.447946789879 0.687988258625 0.646107802584} N 73 0.0 1
1 {} {0.435242771612 0.753114689984 0.657553627873} H16 74 0.0 1
9 {} {0.792189926524 0.679000605953 0.717352647781} F4 75 0.0 1
9 {} {0.296408505464 0.679625059746 0.379149800871} F5 76 0.0 1
9 {} {0.547517668351 0.680278988321 0.879097148298} F3 77 0.0 1
9 {} {0.137996960444 0.667359684724 0.568995548545} F1 78 0.0 1
9 {} {0.432561808412 0.791278150532 0.662405017966} F2 79 0.0 1
9 {} {0.563802821175 0.689037495899 0.490758495465} 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