iterations/neb0_image02_iter32.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.84811062736 0.306894887965 0.0632347732059} Si1 1 0.0 1
14 {} {0.848396531211 0.385097397939 0.444661864995} Si2 2 0.0 1
14 {} {0.097995729649 0.306844442459 0.19299227965} Si3 3 0.0 1
14 {} {0.0982212149923 0.383035034464 0.317941232703} Si4 4 0.0 1
14 {} {0.854611957129 0.541006017547 0.435513215096} Si5 5 0.0 1
14 {} {0.103727742137 0.537363599609 0.308468212397} Si6 6 0.0 1
14 {} {0.849106229921 0.458242970622 0.0651542399791} Si7 7 0.0 1
14 {} {0.844589155447 0.22908467688 0.442026241316} Si8 8 0.0 1
14 {} {0.099440723495 0.458297325874 0.192928180262} Si9 9 0.0 1
14 {} {0.0945200789576 0.228389328825 0.314156514612} Si10 10 0.0 1
8 {} {0.36148872365 0.593344728605 0.518791885517} O1 11 0.0 1
14 {} {0.337338646792 0.657048577276 0.524360210869} Si11 12 0.0 1
8 {} {0.111637667789 0.589613829713 0.212276114826} O2 13 0.0 1
1 {} {0.0118192215205 0.593243205766 0.151817495264} H1 14 0.0 1
8 {} {0.333676191214 0.177712090964 0.541358861599} O3 15 0.0 1
1 {} {0.932885783519 0.17466476585 0.601806104409} H2 16 0.0 1
8 {} {0.0834413817232 0.176717533513 0.215997768826} O4 17 0.0 1
1 {} {0.182498052689 0.173247523931 0.155843639673} H3 18 0.0 1
14 {} {0.848365858672 0.307505381744 0.564454768244} Si12 19 0.0 1
14 {} {0.84914682078 0.383340840099 0.938986095274} Si13 20 0.0 1
14 {} {0.0983336567031 0.307775416241 0.693464076908} Si14 21 0.0 1
14 {} {0.0992439403808 0.385801885118 0.812295530472} Si15 22 0.0 1
14 {} {0.848939792228 0.537110800737 0.948551725877} Si16 23 0.0 1
14 {} {0.0990480668723 0.541280061721 0.823012911744} Si17 24 0.0 1
14 {} {0.849948724918 0.463985058665 0.56251008696} Si18 25 0.0 1
14 {} {0.844649499965 0.228324336856 0.942650224} Si19 26 0.0 1
14 {} {0.0988356281436 0.464689000201 0.693146801651} Si20 27 0.0 1
14 {} {0.0946633025919 0.229141857359 0.815004197167} Si21 28 0.0 1
8 {} {0.361864178118 0.588673448907 0.046298748649} O5 29 0.0 1
1 {} {0.261770737045 0.593316472483 0.106035390724} H4 30 0.0 1
8 {} {0.122301146108 0.597320282293 0.74731900743} O6 31 0.0 1
1 {} {0.0234146778771 0.622747444822 0.736395140106} H5 32 0.0 1
8 {} {0.333504439014 0.176697506705 0.041079012191} O7 33 0.0 1
1 {} {0.932642398501 0.173331991974 0.101332384817} H6 34 0.0 1
8 {} {0.0836939410971 0.178221091352 0.714761400474} O8 35 0.0 1
1 {} {0.183105223131 0.17480851153 0.654718071787} H7 36 0.0 1
14 {} {0.347994844809 0.306872277154 0.0632760604575} Si22 37 0.0 1
14 {} {0.348684061145 0.384919932709 0.444274229247} Si23 38 0.0 1
14 {} {0.598060090587 0.306849215425 0.192852905109} Si24 39 0.0 1
14 {} {0.598837020743 0.382974349815 0.317824132093} Si25 40 0.0 1
14 {} {0.355138100294 0.539580645274 0.433518105303} Si26 41 0.0 1
14 {} {0.605393634611 0.537755443347 0.308350302597} Si27 42 0.0 1
14 {} {0.349840940409 0.458140439881 0.06602676756} Si28 43 0.0 1
14 {} {0.34464294907 0.228927896205 0.44192767911} Si29 44 0.0 1
14 {} {0.600096908942 0.458444101937 0.193565400203} Si30 45 0.0 1
14 {} {0.594619735029 0.228416441751 0.314036786732} Si31 46 0.0 1
8 {} {0.84766188037 0.595070888641 0.521667805529} O9 47 0.0 1
1 {} {0.942556861511 0.621086816423 0.520336666745} H8 48 0.0 1
8 {} {0.613925450465 0.589366604779 0.210864178974} O10 49 0.0 1
1 {} {0.512900461944 0.59331265795 0.151412554513} H9 50 0.0 1
8 {} {0.83357206698 0.177937903059 0.54162946887} O11 51 0.0 1
1 {} {0.432884351789 0.174422584648 0.601597486941} H10 52 0.0 1
8 {} {0.583660773345 0.176728235003 0.215912665822} O12 53 0.0 1
1 {} {0.68264394559 0.17327779916 0.155681123039} H11 54 0.0 1
14 {} {0.348194255296 0.3073309476 0.564422818688} Si32 55 0.0 1
14 {} {0.349014977296 0.38339660663 0.939381966279} Si33 56 0.0 1
14 {} {0.598272146549 0.307664036373 0.693298097141} Si34 57 0.0 1
14 {} {0.599028388312 0.385607444722 0.81239707277} Si35 58 0.0 1
14 {} {0.347854971445 0.536688786054 0.950077970381} Si36 59 0.0 1
14 {} {0.596718086791 0.53931372793 0.824151786421} Si37 60 0.0 1
14 {} {0.349354847553 0.463693411949 0.5632503664} Si38 61 0.0 1
14 {} {0.34456842502 0.228300641466 0.942747615763} Si39 62 0.0 1
14 {} {0.599882019718 0.464115238145 0.692560993206} Si40 63 0.0 1
14 {} {0.594585447829 0.229082384312 0.815041185981} Si41 64 0.0 1
8 {} {0.862088508466 0.589327169618 0.0444573822205} O13 65 0.0 1
1 {} {0.762113026023 0.593532209019 0.104821786926} H12 66 0.0 1
8 {} {0.592579678261 0.594249448265 0.742552730424} O14 67 0.0 1
14 {} {0.602083286008 0.658485317939 0.742335020372} Si42 68 0.0 1
8 {} {0.833687223674 0.176748562112 0.0410512920691} O15 69 0.0 1
1 {} {0.43254899701 0.173253299963 0.101264838957} H13 70 0.0 1
8 {} {0.583581232029 0.178132758523 0.714883151436} O16 71 0.0 1
1 {} {0.682973891186 0.174797698593 0.654786108615} H14 72 0.0 1
7 {} {0.462073354353 0.682731531951 0.636735401456} N 73 0.0 1
1 {} {0.456186642798 0.723842601615 0.639730375278} H16 74 0.0 1
9 {} {0.804495619175 0.673719438249 0.721551056691} F4 75 0.0 1
9 {} {0.377112887536 0.679771024138 0.390319708675} F5 76 0.0 1
9 {} {0.559501440362 0.681024799831 0.876721008556} F3 77 0.0 1
9 {} {0.13197996954 0.669610585163 0.545200567321} F1 78 0.0 1
9 {} {0.434525730688 0.792331798248 0.659072574303} F2 79 0.0 1
9 {} {0.570945829019 0.779679276387 0.5453397373} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end