iterations/neb0_image07_iter41.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 {} {0.849051258099 0.307539273216 0.0631042741794} Si1 1 0.0 1
14 {} {0.849806819813 0.385177139627 0.444580850888} Si2 2 0.0 1
14 {} {0.0990576537675 0.307334175669 0.192657581156} Si3 3 0.0 1
14 {} {0.099164304007 0.383473059068 0.317636657632} Si4 4 0.0 1
14 {} {0.856815799984 0.541265082632 0.436847686756} Si5 5 0.0 1
14 {} {0.105096206983 0.538328490281 0.308588073584} Si6 6 0.0 1
14 {} {0.850205280111 0.458714781688 0.0659136985284} Si7 7 0.0 1
14 {} {0.845342842223 0.229636677177 0.442022691112} Si8 8 0.0 1
14 {} {0.100446323215 0.458849588582 0.193586484429} Si9 9 0.0 1
14 {} {0.0952059554183 0.22889662457 0.313959121734} Si10 10 0.0 1
8 {} {0.372803233447 0.596409667446 0.514284745993} O1 11 0.0 1
14 {} {0.340184464586 0.662076127286 0.517019420582} Si11 12 0.0 1
8 {} {0.111512872727 0.589565579289 0.210387469729} O2 13 0.0 1
1 {} {0.0118268993548 0.59337316208 0.150089933854} H1 14 0.0 1
8 {} {0.334527113216 0.178136730652 0.540704330309} O3 15 0.0 1
1 {} {0.933425722795 0.17512316705 0.601294396514} H2 16 0.0 1
8 {} {0.0841805744285 0.177168422724 0.216021893913} O4 17 0.0 1
1 {} {0.183121654556 0.173717616498 0.155787394471} H3 18 0.0 1
14 {} {0.849399097395 0.307921488465 0.565042616127} Si12 19 0.0 1
14 {} {0.849591006187 0.384080797037 0.93908608989} Si13 20 0.0 1
14 {} {0.0993886882828 0.308889664294 0.693899944072} Si14 21 0.0 1
14 {} {0.10011627439 0.387406782109 0.812793351989} Si15 22 0.0 1
14 {} {0.849696755457 0.537280911369 0.948948283517} Si16 23 0.0 1
14 {} {0.101511648779 0.542600500567 0.825588127983} Si17 24 0.0 1
14 {} {0.851007859323 0.463926136261 0.562350064064} Si18 25 0.0 1
14 {} {0.845357867753 0.228908092261 0.942525076773} Si19 26 0.0 1
14 {} {0.100083342155 0.466598407848 0.692432908811} Si20 27 0.0 1
14 {} {0.0955538998512 0.229920929114 0.815108304631} Si21 28 0.0 1
8 {} {0.364524219354 0.588747787176 0.0466875720288} O5 29 0.0 1
1 {} {0.263861104048 0.593848201358 0.105429317943} H4 30 0.0 1
8 {} {0.138983183073 0.603497702519 0.773015302878} O6 31 0.0 1
1 {} {0.0633007582106 0.62119171341 0.714029690769} H5 32 0.0 1
8 {} {0.33430665402 0.17732454639 0.040995371717} O7 33 0.0 1
1 {} {0.933346861292 0.173837212994 0.101093171168} H6 34 0.0 1
8 {} {0.0844717680032 0.179256566982 0.71420711728} O8 35 0.0 1
1 {} {0.183948313996 0.175628297563 0.654307029677} H7 36 0.0 1
14 {} {0.349044610732 0.307583408258 0.0630852506097} Si22 37 0.0 1
14 {} {0.349090809907 0.386109532929 0.444518238585} Si23 38 0.0 1
14 {} {0.599037073461 0.307605476653 0.192555660992} Si24 39 0.0 1
14 {} {0.599785566754 0.383656199962 0.318211252974} Si25 40 0.0 1
14 {} {0.357369804005 0.541139520523 0.431254726646} Si26 41 0.0 1
14 {} {0.607266890373 0.53893309757 0.308934227763} Si27 42 0.0 1
14 {} {0.35150709646 0.458540922162 0.0677524681037} Si28 43 0.0 1
14 {} {0.345305948874 0.229537223397 0.441783970072} Si29 44 0.0 1
14 {} {0.601985638499 0.459378215307 0.1948961119} Si30 45 0.0 1
14 {} {0.595395362199 0.229215480172 0.314043413} Si31 46 0.0 1
8 {} {0.862207171142 0.592270722241 0.533348821718} O9 47 0.0 1
1 {} {0.941279351366 0.621842175284 0.520082377981} H8 48 0.0 1
8 {} {0.614396177914 0.591003981812 0.212769808471} O10 49 0.0 1
1 {} {0.513726797701 0.594126711261 0.15291586452} H9 50 0.0 1
8 {} {0.834251894207 0.178284359704 0.541007066472} O11 51 0.0 1
1 {} {0.43364916564 0.17472535624 0.600932362139} H10 52 0.0 1
8 {} {0.584512327583 0.177563757961 0.215913667259} O12 53 0.0 1
1 {} {0.683450381606 0.174070419115 0.155701733638} H11 54 0.0 1
14 {} {0.3489625277 0.308185009561 0.564626273885} Si32 55 0.0 1
14 {} {0.350124157939 0.384305807117 0.939727967522} Si33 56 0.0 1
14 {} {0.599007060802 0.308275270658 0.693489819166} Si34 57 0.0 1
14 {} {0.599550450042 0.386254177566 0.812678148571} Si35 58 0.0 1
14 {} {0.349010424203 0.536600254225 0.951395774376} Si36 59 0.0 1
14 {} {0.59796416434 0.539519682689 0.824988066057} Si37 60 0.0 1
14 {} {0.350172207714 0.46575565391 0.562151795994} Si38 61 0.0 1
14 {} {0.345579709626 0.228875725503 0.942630318592} Si39 62 0.0 1
14 {} {0.600312186636 0.464547752082 0.691477659711} Si40 63 0.0 1
14 {} {0.595384354886 0.229575113644 0.814850619676} Si41 64 0.0 1
8 {} {0.861234132848 0.589701552166 0.044305702337} O13 65 0.0 1
1 {} {0.761954004482 0.594304912957 0.104692270361} H12 66 0.0 1
8 {} {0.598540607921 0.595032845759 0.745902105902} O14 67 0.0 1
14 {} {0.598124981339 0.659062329313 0.745333024233} Si42 68 0.0 1
8 {} {0.83443931563 0.177350142479 0.0408523387004} O15 69 0.0 1
1 {} {0.433248193652 0.17392137137 0.101233334081} H13 70 0.0 1
8 {} {0.58439551929 0.178695400314 0.714547150155} O16 71 0.0 1
1 {} {0.683708717117 0.175319948929 0.654410245877} H14 72 0.0 1
7 {} {0.447901678692 0.688369484343 0.647091772339} N 73 0.0 1
1 {} {0.434453573876 0.752914514327 0.658481328726} H16 74 0.0 1
9 {} {0.792270544928 0.679083286189 0.717390027337} F4 75 0.0 1
9 {} {0.294130920226 0.678988390634 0.376864196077} F5 76 0.0 1
9 {} {0.548533803051 0.68023985124 0.879491494412} F3 77 0.0 1
9 {} {0.137068028448 0.667834735959 0.569185955101} F1 78 0.0 1
9 {} {0.432960776712 0.791520003205 0.66194536367} F2 79 0.0 1
9 {} {0.563524330244 0.688963424372 0.492775490086} 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
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
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@data
@end