iterations/neb0_image08_iter25.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849324041905 0.307799492981 0.0625979868892} Si1 1 0.0 1
14 {} {0.849877075621 0.38525832152 0.444452789753} Si2 2 0.0 1
14 {} {0.0992418094792 0.307519344181 0.192589326169} Si3 3 0.0 1
14 {} {0.0992286476148 0.38356119328 0.317520179026} Si4 4 0.0 1
14 {} {0.859195339815 0.54251802466 0.438544743253} Si5 5 0.0 1
14 {} {0.103257861201 0.537746289145 0.305620587098} Si6 6 0.0 1
14 {} {0.847418936407 0.458990811375 0.0664035426089} Si7 7 0.0 1
14 {} {0.845643163814 0.229854502641 0.442225793229} Si8 8 0.0 1
14 {} {0.0993315668351 0.458681990229 0.19239035672} Si9 9 0.0 1
14 {} {0.0953927452428 0.229097939125 0.313684435133} Si10 10 0.0 1
8 {} {0.354805501969 0.596158743089 0.515920593899} O1 11 0.0 1
14 {} {0.349965056478 0.662307078295 0.517305234139} Si11 12 0.0 1
8 {} {0.112813694139 0.589407355764 0.209320828901} O2 13 0.0 1
1 {} {0.0130005814335 0.594057064868 0.14978991196} H1 14 0.0 1
8 {} {0.334611231117 0.178043838132 0.540493722897} O3 15 0.0 1
1 {} {0.933514759523 0.175226754733 0.601127830474} H2 16 0.0 1
8 {} {0.0842935273106 0.177348340565 0.215935290747} O4 17 0.0 1
1 {} {0.18330009685 0.173832743772 0.155830290722} H3 18 0.0 1
14 {} {0.849820625141 0.30809004154 0.564958381731} Si12 19 0.0 1
14 {} {0.84941164003 0.384513255426 0.939147883564} Si13 20 0.0 1
14 {} {0.0995195864532 0.309270941924 0.694515070635} Si14 21 0.0 1
14 {} {0.100298246084 0.387702840853 0.813008897381} Si15 22 0.0 1
14 {} {0.851211616551 0.537228602182 0.95053454582} Si16 23 0.0 1
14 {} {0.102226351619 0.542604607419 0.822178584576} Si17 24 0.0 1
14 {} {0.8508881752 0.46435747806 0.560203387007} Si18 25 0.0 1
14 {} {0.845655019746 0.229117207893 0.942603562043} Si19 26 0.0 1
14 {} {0.100596066692 0.465862565461 0.690560355903} Si20 27 0.0 1
14 {} {0.0957970378091 0.230260325465 0.814877506087} Si21 28 0.0 1
8 {} {0.363451942864 0.589260066645 0.046466779329} O5 29 0.0 1
1 {} {0.263301476178 0.593921691497 0.106462918996} H4 30 0.0 1
8 {} {0.113882163258 0.603869056256 0.778745104493} O6 31 0.0 1
1 {} {0.0919342270909 0.625179792586 0.707196215128} H5 32 0.0 1
8 {} {0.334537492794 0.177591254163 0.0410775417886} O7 33 0.0 1
1 {} {0.933575150621 0.174001069267 0.101061583415} H6 34 0.0 1
8 {} {0.0846933912713 0.17965130249 0.71398266783} O8 35 0.0 1
1 {} {0.184218510976 0.175877886079 0.654242342468} H7 36 0.0 1
14 {} {0.349322749455 0.307808424737 0.0627259910832} Si22 37 0.0 1
14 {} {0.349856305079 0.384871078815 0.443433774192} Si23 38 0.0 1
14 {} {0.599382185012 0.308015389159 0.192549837496} Si24 39 0.0 1
14 {} {0.600475795689 0.38397555149 0.318048557897} Si25 40 0.0 1
14 {} {0.352646996679 0.5420875225 0.435575279968} Si26 41 0.0 1
14 {} {0.607099988884 0.540611472197 0.310682050506} Si27 42 0.0 1
14 {} {0.353385751277 0.458938945214 0.0684032384241} Si28 43 0.0 1
14 {} {0.345324852834 0.229541398202 0.442055390468} Si29 44 0.0 1
14 {} {0.602053578305 0.460583654132 0.198330235663} Si30 45 0.0 1
14 {} {0.595577525943 0.229537242474 0.313905980298} Si31 46 0.0 1
8 {} {0.867130558393 0.59176859333 0.536379707569} O9 47 0.0 1
1 {} {0.949699197918 0.621548247292 0.529434625753} H8 48 0.0 1
8 {} {0.614904302202 0.591262725112 0.2115831614} O10 49 0.0 1
1 {} {0.514930286679 0.59496625065 0.15139843478} H9 50 0.0 1
8 {} {0.834377802549 0.178452454339 0.540905853699} O11 51 0.0 1
1 {} {0.43361582862 0.174696917662 0.600746926917} H10 52 0.0 1
8 {} {0.584760423774 0.177865540292 0.215913136877} O12 53 0.0 1
1 {} {0.683687699189 0.174271350446 0.155753524013} H11 54 0.0 1
14 {} {0.348895337009 0.307811694806 0.564729685074} Si32 55 0.0 1
14 {} {0.350904362234 0.384670807582 0.939823991536} Si33 56 0.0 1
14 {} {0.599254111309 0.308550192255 0.693544764533} Si34 57 0.0 1
14 {} {0.600081299302 0.38663218816 0.812163523754} Si35 58 0.0 1
14 {} {0.352681177523 0.537020641802 0.952576197673} Si36 59 0.0 1
14 {} {0.60053315405 0.540511935984 0.82139465983} Si37 60 0.0 1
14 {} {0.351310803743 0.463835342812 0.561160432423} Si38 61 0.0 1
14 {} {0.345785452948 0.229121914258 0.942744920297} Si39 62 0.0 1
14 {} {0.601377146889 0.464805273167 0.691308030376} Si40 63 0.0 1
14 {} {0.595635953696 0.229859219387 0.814644902812} Si41 64 0.0 1
8 {} {0.86158016373 0.589898785911 0.0436045952411} O13 65 0.0 1
1 {} {0.763391282393 0.594195792706 0.105019635733} H12 66 0.0 1
8 {} {0.596283781255 0.595882870096 0.743542382925} O14 67 0.0 1
14 {} {0.596190428333 0.661417248425 0.745212537332} Si42 68 0.0 1
8 {} {0.834592362155 0.177589040272 0.0409363855871} O15 69 0.0 1
1 {} {0.433548646264 0.174125169054 0.101197852897} H13 70 0.0 1
8 {} {0.584476738621 0.179016872688 0.714390452491} O16 71 0.0 1
1 {} {0.683808233838 0.175537884116 0.654383394345} H14 72 0.0 1
7 {} {0.441742949479 0.687364094979 0.651175658068} N 73 0.0 1
1 {} {0.441394820023 0.751105841601 0.650320919584} H16 74 0.0 1
9 {} {0.793365647526 0.679555408778 0.72013811723} F4 75 0.0 1
9 {} {0.271484895053 0.67909115314 0.384003684951} F5 76 0.0 1
9 {} {0.54529601878 0.680251665559 0.881367261271} F3 77 0.0 1
9 {} {0.135362776325 0.665148491667 0.580509367969} F1 78 0.0 1
9 {} {0.435220985546 0.789202459303 0.660889762958} F2 79 0.0 1
9 {} {0.564377987227 0.675659736054 0.472065764792} 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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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