./iterations/neb0_image03_iter22.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848367165608 0.307109392727 0.0628956721799} Si1 1 0.0 1
14 {} {0.848776520271 0.385125421193 0.444641076767} Si2 2 0.0 1
14 {} {0.0982901714555 0.307008461408 0.193056511109} Si3 3 0.0 1
14 {} {0.0984991138295 0.383150097005 0.317850745937} Si4 4 0.0 1
14 {} {0.856225221805 0.541575033363 0.436660923275} Si5 5 0.0 1
14 {} {0.103377318187 0.537297027588 0.307039210969} Si6 6 0.0 1
14 {} {0.848311870961 0.458309494693 0.065670009976} Si7 7 0.0 1
14 {} {0.844847951008 0.229293503171 0.44217188787} Si8 8 0.0 1
14 {} {0.0991970233748 0.4582843634 0.192811275125} Si9 9 0.0 1
14 {} {0.0947385089429 0.228575489549 0.313939101589} Si10 10 0.0 1
8 {} {0.358109179064 0.594184588675 0.519678088434} O1 11 0.0 1
14 {} {0.334775522517 0.658662458893 0.52790915916} Si11 12 0.0 1
8 {} {0.111878694181 0.589481000046 0.21136838861} O2 13 0.0 1
1 {} {0.0122491947264 0.593581556385 0.151258513299} H1 14 0.0 1
8 {} {0.333848562191 0.177822172883 0.541189396744} O3 15 0.0 1
1 {} {0.933015005753 0.174750184668 0.601638186556} H2 16 0.0 1
8 {} {0.0835902985164 0.176919221783 0.215926555213} O4 17 0.0 1
1 {} {0.18266689493 0.17333703406 0.15585980905} H3 18 0.0 1
14 {} {0.848680593891 0.307670870328 0.564421225447} Si12 19 0.0 1
14 {} {0.849093408603 0.383671191829 0.939026181674} Si13 20 0.0 1
14 {} {0.0985842706443 0.308123558436 0.693944732635} Si14 21 0.0 1
14 {} {0.0994509951531 0.386179764523 0.812355627033} Si15 22 0.0 1
14 {} {0.848211771869 0.536877707604 0.950093840925} Si16 23 0.0 1
14 {} {0.0984080542256 0.542026783266 0.822730413317} Si17 24 0.0 1
14 {} {0.850082735192 0.463999180532 0.561766341608} Si18 25 0.0 1
14 {} {0.844888584358 0.228509277381 0.942703787197} Si19 26 0.0 1
14 {} {0.0991527361764 0.464435524822 0.692204289836} Si20 27 0.0 1
14 {} {0.0949259566651 0.229436460255 0.814839466696} Si21 28 0.0 1
8 {} {0.361810893311 0.588763478651 0.0464750870377} O5 29 0.0 1
1 {} {0.262085573833 0.593594862328 0.106261309842} H4 30 0.0 1
8 {} {0.124219670041 0.598422707802 0.754164331133} O6 31 0.0 1
1 {} {0.0372995235123 0.62425386511 0.729513175199} H5 32 0.0 1
8 {} {0.333698114563 0.176962741411 0.0411437082081} O7 33 0.0 1
1 {} {0.932837591014 0.173443349718 0.101267589695} H6 34 0.0 1
8 {} {0.0838937984081 0.178614009786 0.714521192421} O8 35 0.0 1
1 {} {0.183340705519 0.175026395562 0.654614923865} H7 36 0.0 1
14 {} {0.348279416448 0.307092519658 0.0629689423776} Si22 37 0.0 1
14 {} {0.349023774975 0.384746498788 0.444087385479} Si23 38 0.0 1
14 {} {0.598360401955 0.307134109694 0.192971661678} Si24 39 0.0 1
14 {} {0.599225409119 0.383269133021 0.317780613893} Si25 40 0.0 1
14 {} {0.353800028163 0.54037044326 0.434773983734} Si26 41 0.0 1
14 {} {0.606005350779 0.538463277608 0.308637778219} Si27 42 0.0 1
14 {} {0.350792159425 0.458261473857 0.0667026221299} Si28 43 0.0 1
14 {} {0.344817123325 0.229063398078 0.442040415884} Si29 44 0.0 1
14 {} {0.600486062261 0.459006456717 0.19512590409} Si30 45 0.0 1
14 {} {0.594856459695 0.228684272795 0.313900384171} Si31 46 0.0 1
8 {} {0.852625158151 0.594415446932 0.525392712509} O9 47 0.0 1
1 {} {0.94460526569 0.621306194536 0.523072104082} H8 48 0.0 1
8 {} {0.614261693212 0.589726472854 0.210563532628} O10 49 0.0 1
1 {} {0.513584183675 0.593887770201 0.151112153646} H9 50 0.0 1
8 {} {0.833734731638 0.178119928033 0.541507134151} O11 51 0.0 1
1 {} {0.432997292318 0.174427922799 0.601385538185} H10 52 0.0 1
8 {} {0.583889485746 0.177045906261 0.215835049931} O12 53 0.0 1
1 {} {0.682877912018 0.173457579519 0.15568216678} H11 54 0.0 1
14 {} {0.348312740962 0.307405141882 0.564360274599} Si32 55 0.0 1
14 {} {0.349547956745 0.383717356685 0.939448717322} Si33 56 0.0 1
14 {} {0.598495455319 0.307856852047 0.693545969284} Si34 57 0.0 1
14 {} {0.599286345599 0.385796390103 0.812196755249} Si35 58 0.0 1
14 {} {0.349800465647 0.536658545881 0.951145858319} Si36 59 0.0 1
14 {} {0.597725109245 0.540489994688 0.822210964179} Si37 60 0.0 1
14 {} {0.349938699635 0.463326405049 0.562631517513} Si38 61 0.0 1
14 {} {0.344816352975 0.228498884726 0.94281465454} Si39 62 0.0 1
14 {} {0.600189892864 0.464224500624 0.69234338706} Si40 63 0.0 1
14 {} {0.59480284608 0.229262049574 0.814858997276} Si41 64 0.0 1
8 {} {0.862187984643 0.589379616476 0.044412932727} O13 65 0.0 1
1 {} {0.762705535983 0.593697443234 0.104674977462} H12 66 0.0 1
8 {} {0.593416255808 0.59525250392 0.742355597636} O14 67 0.0 1
14 {} {0.599769999512 0.660023313983 0.742029801687} Si42 68 0.0 1
8 {} {0.833845238272 0.176993416065 0.0410931584836} O15 69 0.0 1
1 {} {0.432774846842 0.173407166746 0.101226738831} H13 70 0.0 1
8 {} {0.583743870067 0.178381571893 0.714703612064} O16 71 0.0 1
1 {} {0.683141336371 0.174936802474 0.654688591432} H14 72 0.0 1
7 {} {0.455335093938 0.683868361531 0.640979517861} N 73 0.0 1
1 {} {0.45201315584 0.726116551936 0.641887583026} H16 74 0.0 1
9 {} {0.802884532175 0.674550145279 0.721431291311} F4 75 0.0 1
9 {} {0.363208206641 0.67873852808 0.389838600558} F5 76 0.0 1
9 {} {0.556057695362 0.680537353577 0.878044692825} F3 77 0.0 1
9 {} {0.126760431471 0.668221882368 0.554429949173} F1 78 0.0 1
9 {} {0.438462937408 0.78746416163 0.655833857484} F2 79 0.0 1
9 {} {0.571168588245 0.762672344697 0.523911501763} F6 80 0.0 1
@end
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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
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end