./iterations/neb0_image06_iter3.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848920623268 0.307564632675 0.0626886560394} Si1 1 0.0 1
14 {} {0.849495194909 0.385260683986 0.44436533959} Si2 2 0.0 1
14 {} {0.0988079376845 0.307363832909 0.192644020184} Si3 3 0.0 1
14 {} {0.0991469270082 0.383376086004 0.317784988523} Si4 4 0.0 1
14 {} {0.858045897779 0.54225059581 0.437994093488} Si5 5 0.0 1
14 {} {0.103099520419 0.537497246374 0.30590235376} Si6 6 0.0 1
14 {} {0.847595499004 0.45876095543 0.0662078407057} Si7 7 0.0 1
14 {} {0.845288409511 0.229670675407 0.442150967309} Si8 8 0.0 1
14 {} {0.0991710646809 0.458473758998 0.192287890645} Si9 9 0.0 1
14 {} {0.0951335290589 0.228935481814 0.313862136557} Si10 10 0.0 1
8 {} {0.333484751078 0.59055037807 0.526885943837} O1 11 0.0 1
14 {} {0.347570099113 0.655626365339 0.519752044008} Si11 12 0.0 1
8 {} {0.112625969425 0.589632304182 0.209924114194} O2 13 0.0 1
1 {} {0.0126445205614 0.59395950229 0.150002659635} H1 14 0.0 1
8 {} {0.334260619271 0.177932287964 0.540721405971} O3 15 0.0 1
1 {} {0.933290660855 0.175074742574 0.60132887284} H2 16 0.0 1
8 {} {0.0840500665213 0.177216839052 0.215994262371} O4 17 0.0 1
1 {} {0.18301487045 0.173684956288 0.155836817464} H3 18 0.0 1
14 {} {0.849343074591 0.307998783958 0.564786174023} Si12 19 0.0 1
14 {} {0.849342809168 0.384191010013 0.938916864791} Si13 20 0.0 1
14 {} {0.0990733806709 0.308906090986 0.694270759891} Si14 21 0.0 1
14 {} {0.100111803024 0.387342259819 0.812795156658} Si15 22 0.0 1
14 {} {0.851863997787 0.537314709748 0.950160737123} Si16 23 0.0 1
14 {} {0.102091442679 0.542214925494 0.821034029619} Si17 24 0.0 1
14 {} {0.85094240235 0.464274977541 0.56111369588} Si18 25 0.0 1
14 {} {0.845271457554 0.228914070568 0.942593075963} Si19 26 0.0 1
14 {} {0.100489242441 0.46569237617 0.691220377449} Si20 27 0.0 1
14 {} {0.0954002482172 0.229985847815 0.814982673649} Si21 28 0.0 1
8 {} {0.362494760563 0.589307406387 0.0465033049798} O5 29 0.0 1
1 {} {0.262603792677 0.593839088157 0.106783296227} H4 30 0.0 1
8 {} {0.110971892056 0.59945075619 0.768991426904} O6 31 0.0 1
1 {} {0.0736135647556 0.626417371225 0.716464029123} H5 32 0.0 1
8 {} {0.33424823091 0.177388941126 0.0410648446038} O7 33 0.0 1
1 {} {0.933246236175 0.173848013205 0.10117924912} H6 34 0.0 1
8 {} {0.0844508608612 0.179301304868 0.714256259122} O8 35 0.0 1
1 {} {0.183871965421 0.175618348945 0.654347857004} H7 36 0.0 1
14 {} {0.34890419079 0.30757385299 0.0628063566201} Si22 37 0.0 1
14 {} {0.349696816955 0.384682893164 0.443734148594} Si23 38 0.0 1
14 {} {0.598992678318 0.307697506148 0.192587818223} Si24 39 0.0 1
14 {} {0.59994617009 0.383797962067 0.317777934922} Si25 40 0.0 1
14 {} {0.351351920872 0.539446259921 0.434917916635} Si26 41 0.0 1
14 {} {0.605847577808 0.541150562771 0.311773883499} Si27 42 0.0 1
14 {} {0.352463457441 0.458552703441 0.0678906152062} Si28 43 0.0 1
14 {} {0.345061596803 0.229371532921 0.442062207503} Si29 44 0.0 1
14 {} {0.60127877275 0.460560373544 0.197849456015} Si30 45 0.0 1
14 {} {0.595205053138 0.229238344969 0.313929105836} Si31 46 0.0 1
8 {} {0.862878059497 0.592797202542 0.532028824752} O9 47 0.0 1
1 {} {0.948871124204 0.621287289649 0.530482992924} H8 48 0.0 1
8 {} {0.616733599701 0.590286602757 0.208436625323} O10 49 0.0 1
1 {} {0.514399316649 0.594746244984 0.150586764958} H9 50 0.0 1
8 {} {0.834094518806 0.178349332351 0.541129995677} O11 51 0.0 1
1 {} {0.43327339872 0.17461586075 0.60101652749} H10 52 0.0 1
8 {} {0.584421985991 0.177570682128 0.215893173569} O12 53 0.0 1
1 {} {0.683367377096 0.174006593547 0.155711534444} H11 54 0.0 1
14 {} {0.348591671226 0.307621206785 0.564641561852} Si32 55 0.0 1
14 {} {0.350495509686 0.384276638351 0.939397294373} Si33 56 0.0 1
14 {} {0.59887704156 0.308305879124 0.693415447595} Si34 57 0.0 1
14 {} {0.599861488523 0.386327513791 0.812122740141} Si35 58 0.0 1
14 {} {0.351957980148 0.536952264757 0.952315979622} Si36 59 0.0 1
14 {} {0.599564633999 0.5406429495 0.820667134549} Si37 60 0.0 1
14 {} {0.350619107749 0.463126682258 0.56161086804} Si38 61 0.0 1
14 {} {0.345350958962 0.228930757939 0.942738211983} Si39 62 0.0 1
14 {} {0.600845754064 0.46454926247 0.691116553726} Si40 63 0.0 1
14 {} {0.595258352264 0.229671039601 0.814826235667} Si41 64 0.0 1
8 {} {0.862004547612 0.58989071007 0.0439077127135} O13 65 0.0 1
1 {} {0.762843945288 0.593870140304 0.105381568928} H12 66 0.0 1
8 {} {0.593977974802 0.596194026846 0.742667140539} O14 67 0.0 1
14 {} {0.597478688854 0.660988750119 0.741430717974} Si42 68 0.0 1
8 {} {0.834331920004 0.177381522371 0.0409490592165} O15 69 0.0 1
1 {} {0.433267724483 0.173891507527 0.101206468598} H13 70 0.0 1
8 {} {0.584206537291 0.178830035003 0.714556373653} O16 71 0.0 1
1 {} {0.683512882832 0.175383395095 0.654470186548} H14 72 0.0 1
7 {} {0.460871768389 0.686529844665 0.633912298068} N 73 0.0 1
1 {} {0.4473661392 0.743191311077 0.644605099248} H16 74 0.0 1
9 {} {0.796127778009 0.677653778006 0.721634948208} F4 75 0.0 1
9 {} {0.318427077313 0.681669413667 0.392401327945} F5 76 0.0 1
9 {} {0.547918402492 0.680491653403 0.87657061009} F3 77 0.0 1
9 {} {0.143225141968 0.665637369344 0.568775535353} F1 78 0.0 1
9 {} {0.431981781755 0.791578056401 0.664005243499} F2 79 0.0 1
9 {} {0.555212934972 0.710279194055 0.496510910144} 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