./iterations/neb0_image04_iter34.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848315909513 0.307124495536 0.0629488446295} Si1 1 0.0 1
14 {} {0.848685327726 0.385123690304 0.444543925359} Si2 2 0.0 1
14 {} {0.0982703936258 0.306997003687 0.192985265986} Si3 3 0.0 1
14 {} {0.0984476111294 0.383135903749 0.317912147445} Si4 4 0.0 1
14 {} {0.855449593154 0.541290770467 0.436828972657} Si5 5 0.0 1
14 {} {0.10386649255 0.537467518049 0.307401170962} Si6 6 0.0 1
14 {} {0.84889862895 0.458313795344 0.0653657846199} Si7 7 0.0 1
14 {} {0.844936853316 0.229304306137 0.442203101193} Si8 8 0.0 1
14 {} {0.0994003398143 0.458333211021 0.192841561673} Si9 9 0.0 1
14 {} {0.0948180283303 0.228553211266 0.313911655254} Si10 10 0.0 1
8 {} {0.358007342804 0.59442417087 0.518136114037} O1 11 0.0 1
14 {} {0.334413138196 0.658812395675 0.525662072916} Si11 12 0.0 1
8 {} {0.111715080288 0.589512008534 0.211537998825} O2 13 0.0 1
1 {} {0.0120336882775 0.593558521855 0.151225320121} H1 14 0.0 1
8 {} {0.333892930397 0.177850749159 0.541200458765} O3 15 0.0 1
1 {} {0.933053393364 0.174736994501 0.601583896137} H2 16 0.0 1
8 {} {0.0836059234401 0.176925348713 0.215916858991} O4 17 0.0 1
1 {} {0.182682719032 0.173317622219 0.155866620484} H3 18 0.0 1
14 {} {0.848717147455 0.307661445408 0.56451842854} Si12 19 0.0 1
14 {} {0.849073347269 0.383599098834 0.938960494727} Si13 20 0.0 1
14 {} {0.0986419020911 0.308081167709 0.693835469163} Si14 21 0.0 1
14 {} {0.0994120407453 0.386182894749 0.812659498224} Si15 22 0.0 1
14 {} {0.849084541181 0.537325426769 0.949059347522} Si16 23 0.0 1
14 {} {0.0995836005155 0.541807011311 0.822862479144} Si17 24 0.0 1
14 {} {0.850004823824 0.46402090208 0.561825032613} Si18 25 0.0 1
14 {} {0.844983627204 0.228506228044 0.942731026895} Si19 26 0.0 1
14 {} {0.0990288084798 0.465271794981 0.693319316643} Si20 27 0.0 1
14 {} {0.0950253860921 0.229369206377 0.814829651445} Si21 28 0.0 1
8 {} {0.36250664069 0.588647239798 0.0465673165069} O5 29 0.0 1
1 {} {0.262361576507 0.593641407303 0.106014428887} H4 30 0.0 1
8 {} {0.129869733862 0.599264932181 0.753582248955} O6 31 0.0 1
1 {} {0.0334401955775 0.622880919231 0.731961037533} H5 32 0.0 1
8 {} {0.33370885781 0.17696712621 0.0411253120333} O7 33 0.0 1
1 {} {0.932861449583 0.17341902593 0.101214522963} H6 34 0.0 1
8 {} {0.083907173117 0.178602436238 0.714468185447} O8 35 0.0 1
1 {} {0.183386312101 0.174990802252 0.654592484397} H7 36 0.0 1
14 {} {0.348333894256 0.307086434437 0.0629900338987} Si22 37 0.0 1
14 {} {0.348990765549 0.384992307442 0.444109482251} Si23 38 0.0 1
14 {} {0.598366297543 0.307117017835 0.192935749255} Si24 39 0.0 1
14 {} {0.599208565467 0.383124347301 0.317973950307} Si25 40 0.0 1
14 {} {0.354682820979 0.541057558411 0.43562915017} Si26 41 0.0 1
14 {} {0.605653789566 0.538448014338 0.308563910453} Si27 42 0.0 1
14 {} {0.350489929077 0.458291448125 0.0664641525616} Si28 43 0.0 1
14 {} {0.344933425534 0.229066369179 0.44205652048} Si29 44 0.0 1
14 {} {0.600523680539 0.458799651192 0.194562300504} Si30 45 0.0 1
14 {} {0.594956533574 0.228679183967 0.313861987808} Si31 46 0.0 1
8 {} {0.852758149832 0.594139623533 0.525846401765} O9 47 0.0 1
1 {} {0.943001810425 0.621628935206 0.521328509529} H8 48 0.0 1
8 {} {0.614134580492 0.589737633054 0.211189129804} O10 49 0.0 1
1 {} {0.513345098368 0.593871017031 0.151634461378} H9 50 0.0 1
8 {} {0.833753920643 0.178142080923 0.541489945823} O11 51 0.0 1
1 {} {0.43308801504 0.174414112039 0.601344438399} H10 52 0.0 1
8 {} {0.583915364098 0.177060670961 0.215843450204} O12 53 0.0 1
1 {} {0.68290194941 0.173450144296 0.155708060964} H11 54 0.0 1
14 {} {0.348397882202 0.307464582473 0.564360622477} Si32 55 0.0 1
14 {} {0.349507209141 0.383706520252 0.939500169629} Si33 56 0.0 1
14 {} {0.598508111468 0.307863009284 0.693497927132} Si34 57 0.0 1
14 {} {0.599235975277 0.385844931148 0.812312153926} Si35 58 0.0 1
14 {} {0.347921033439 0.536767398443 0.950901859764} Si36 59 0.0 1
14 {} {0.596373715964 0.540584490162 0.822115840803} Si37 60 0.0 1
14 {} {0.349521485265 0.46391613446 0.562536283338} Si38 61 0.0 1
14 {} {0.344949983999 0.228476184195 0.942825160108} Si39 62 0.0 1
14 {} {0.60009189623 0.464370227815 0.6926682809} Si40 63 0.0 1
14 {} {0.59493188883 0.229241128838 0.814798355113} Si41 64 0.0 1
8 {} {0.861839050254 0.589342731887 0.0445863591297} O13 65 0.0 1
1 {} {0.762247494754 0.593987850514 0.104955576851} H12 66 0.0 1
8 {} {0.59430398786 0.595517561434 0.743727800298} O14 67 0.0 1
14 {} {0.600926156217 0.660692614686 0.739472971659} Si42 68 0.0 1
8 {} {0.833867265047 0.177012305759 0.041068033472} O15 69 0.0 1
1 {} {0.432778308623 0.173393555499 0.101198118531} H13 70 0.0 1
8 {} {0.583780400082 0.178381248058 0.714675731922} O16 71 0.0 1
1 {} {0.68318736192 0.174898406385 0.654686491726} H14 72 0.0 1
7 {} {0.464312732297 0.683481739966 0.633205682618} N 73 0.0 1
1 {} {0.438055877525 0.74417302469 0.652967092286} H16 74 0.0 1
9 {} {0.802824350033 0.67470639936 0.721106809012} F4 75 0.0 1
9 {} {0.361966662408 0.67805099439 0.388915772969} F5 76 0.0 1
9 {} {0.556214919005 0.6801570788 0.875743971552} F3 77 0.0 1
9 {} {0.129301232206 0.668564463164 0.553548879665} F1 78 0.0 1
9 {} {0.417435080242 0.782913023228 0.676080290427} F2 79 0.0 1
9 {} {0.594433482094 0.746799369972 0.507065404032} 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
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@end
@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