iterations/neb0_image02_iter20.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 {} {0.848066875159 0.30686818741 0.0631865115978} Si1 1 0.0 1
14 {} {0.84840669069 0.38507274067 0.444720161031} Si2 2 0.0 1
14 {} {0.0979337739134 0.306839211626 0.193115062273} Si3 3 0.0 1
14 {} {0.0982350516666 0.383029010774 0.317934044272} Si4 4 0.0 1
14 {} {0.854864200552 0.541083721586 0.43554959313} Si5 5 0.0 1
14 {} {0.103329463908 0.537197035062 0.307935466578} Si6 6 0.0 1
14 {} {0.848784715187 0.458125823916 0.0653205521517} Si7 7 0.0 1
14 {} {0.844469861917 0.229053996015 0.442056406867} Si8 8 0.0 1
14 {} {0.0991495282423 0.458204528856 0.192952414207} Si9 9 0.0 1
14 {} {0.0944593892381 0.228375445938 0.314144203354} Si10 10 0.0 1
8 {} {0.360755980498 0.593692806687 0.519255432913} O1 11 0.0 1
14 {} {0.341131754421 0.657653696348 0.523741833246} Si11 12 0.0 1
8 {} {0.111661540127 0.589524138918 0.212206934291} O2 13 0.0 1
1 {} {0.0119927859829 0.593289840895 0.151950995559} H1 14 0.0 1
8 {} {0.33357981522 0.177702921564 0.541400683178} O3 15 0.0 1
1 {} {0.932782602288 0.174647238338 0.601847549824} H2 16 0.0 1
8 {} {0.0833703962053 0.176713874249 0.216003932296} O4 17 0.0 1
1 {} {0.182398200234 0.173220342167 0.155871582587} H3 18 0.0 1
14 {} {0.848187573716 0.307485536678 0.564336613349} Si12 19 0.0 1
14 {} {0.849140157945 0.383328715156 0.939043383728} Si13 20 0.0 1
14 {} {0.0981676533756 0.307748304349 0.693523651215} Si14 21 0.0 1
14 {} {0.0991981686195 0.385737968977 0.812061246892} Si15 22 0.0 1
14 {} {0.848745908465 0.536793314717 0.94935956863} Si16 23 0.0 1
14 {} {0.0981463578814 0.541149173694 0.823102466843} Si17 24 0.0 1
14 {} {0.849924492476 0.463934000884 0.562363267374} Si18 25 0.0 1
14 {} {0.844515993622 0.228298011043 0.942731662857} Si19 26 0.0 1
14 {} {0.0989413163687 0.464228905792 0.69266000717} Si20 27 0.0 1
14 {} {0.0945253197697 0.229142208932 0.814952299609} Si21 28 0.0 1
8 {} {0.361243188709 0.588673606453 0.0462205930273} O5 29 0.0 1
1 {} {0.261631002281 0.593320188084 0.106133250813} H4 30 0.0 1
8 {} {0.118925151982 0.59675982991 0.747623192754} O6 31 0.0 1
1 {} {0.0249699985031 0.623455821255 0.734797255467} H5 32 0.0 1
8 {} {0.333416304241 0.176673130313 0.0411118017115} O7 33 0.0 1
1 {} {0.932524642138 0.173304834592 0.101374501367} H6 34 0.0 1
8 {} {0.0836200373164 0.178205280468 0.71479381999} O8 35 0.0 1
1 {} {0.182982750225 0.174782751772 0.654762136155} H7 36 0.0 1
14 {} {0.347918933364 0.306840746276 0.0632414301982} Si22 37 0.0 1
14 {} {0.348689666673 0.384754571114 0.444280867713} Si23 38 0.0 1
14 {} {0.597994451103 0.306826478274 0.19293698741} Si24 39 0.0 1
14 {} {0.598820536414 0.383008844382 0.317692651497} Si25 40 0.0 1
14 {} {0.354679058667 0.539685598702 0.433945906413} Si26 41 0.0 1
14 {} {0.605663163907 0.537624391553 0.307957483858} Si27 42 0.0 1
14 {} {0.349740358041 0.458049956007 0.0660790049331} Si28 43 0.0 1
14 {} {0.344554676707 0.228898994929 0.44197655519} Si29 44 0.0 1
14 {} {0.599967772045 0.458456100615 0.193762393632} Si30 45 0.0 1
14 {} {0.59451894092 0.228359035052 0.313974610151} Si31 46 0.0 1
8 {} {0.847185406178 0.595189160699 0.520958473977} O9 47 0.0 1
1 {} {0.942324656759 0.621000605311 0.520972280356} H8 48 0.0 1
8 {} {0.613982674541 0.589212952364 0.210339919356} O10 49 0.0 1
1 {} {0.512980512893 0.593292064291 0.151115371413} H9 50 0.0 1
8 {} {0.833513373428 0.177929490026 0.541672001991} O11 51 0.0 1
1 {} {0.432724398898 0.174405730882 0.601642075721} H10 52 0.0 1
8 {} {0.583613485108 0.176683733998 0.215877420743} O12 53 0.0 1
1 {} {0.682541117807 0.173219410762 0.15563643275} H11 54 0.0 1
14 {} {0.348038014955 0.307281470548 0.564344002695} Si32 55 0.0 1
14 {} {0.348950725073 0.383338311583 0.939344090642} Si33 56 0.0 1
14 {} {0.598135721493 0.307617189953 0.693372756795} Si34 57 0.0 1
14 {} {0.599046672096 0.38547630666 0.812363786362} Si35 58 0.0 1
14 {} {0.348617701122 0.536577436779 0.950382346983} Si36 59 0.0 1
14 {} {0.597272256218 0.539888839706 0.823359650496} Si37 60 0.0 1
14 {} {0.349558237684 0.463266067684 0.563221383967} Si38 61 0.0 1
14 {} {0.344388899109 0.228276271604 0.942817693234} Si39 62 0.0 1
14 {} {0.599912435993 0.463903924734 0.692484691789} Si40 63 0.0 1
14 {} {0.5944501643 0.229068341359 0.815014761319} Si41 64 0.0 1
8 {} {0.86218229995 0.589233464094 0.0443659888502} O13 65 0.0 1
1 {} {0.762399132245 0.593333524816 0.104614987954} H12 66 0.0 1
8 {} {0.591787279557 0.594760617468 0.742419453701} O14 67 0.0 1
14 {} {0.602823354214 0.65890308713 0.741627872885} Si42 68 0.0 1
8 {} {0.833621010699 0.176718011629 0.0410843889063} O15 69 0.0 1
1 {} {0.432447137472 0.173207698996 0.101261049603} H13 70 0.0 1
8 {} {0.58350281582 0.178119637609 0.714902096349} O16 71 0.0 1
1 {} {0.682847621513 0.174785996051 0.654809613564} H14 72 0.0 1
7 {} {0.465792092337 0.68404526621 0.635138277636} N 73 0.0 1
1 {} {0.456457221454 0.725068885732 0.639847889784} H16 74 0.0 1
9 {} {0.805265448365 0.673392414919 0.721331086036} F4 75 0.0 1
9 {} {0.377910114523 0.679781278527 0.388205005961} F5 76 0.0 1
9 {} {0.558731907833 0.680926784933 0.876060448463} F3 77 0.0 1
9 {} {0.135523675832 0.669506262035 0.545731092344} F1 78 0.0 1
9 {} {0.42966565771 0.792658474472 0.662849319762} F2 79 0.0 1
9 {} {0.571123234093 0.778544731532 0.549091645025} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@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