iterations/neb0_image04_iter30.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 {} {0.848341106282 0.307132910051 0.0629300539909} Si1 1 0.0 1
14 {} {0.848711644266 0.385129761203 0.444567827183} Si2 2 0.0 1
14 {} {0.0982796453093 0.307003203627 0.192992194542} Si3 3 0.0 1
14 {} {0.0984597279173 0.383146579116 0.317878958179} Si4 4 0.0 1
14 {} {0.85568987185 0.541352784866 0.436722894379} Si5 5 0.0 1
14 {} {0.103637065719 0.537407252455 0.30727917296} Si6 6 0.0 1
14 {} {0.848638099828 0.458309213279 0.0655259702418} Si7 7 0.0 1
14 {} {0.844914610313 0.229311492703 0.442186413973} Si8 8 0.0 1
14 {} {0.0993134592331 0.458327216254 0.192770460145} Si9 9 0.0 1
14 {} {0.0948056963758 0.228566094064 0.313927581018} Si10 10 0.0 1
8 {} {0.357682400223 0.59441399425 0.518414998725} O1 11 0.0 1
14 {} {0.334735506775 0.658794964788 0.526382091557} Si11 12 0.0 1
8 {} {0.111799200868 0.589516610428 0.211465338173} O2 13 0.0 1
1 {} {0.0121422920735 0.593568537126 0.151227699116} H1 14 0.0 1
8 {} {0.333878432131 0.177849564712 0.541182972106} O3 15 0.0 1
1 {} {0.933046452977 0.174751582385 0.601592145162} H2 16 0.0 1
8 {} {0.083601804434 0.176935660667 0.215925907381} O4 17 0.0 1
1 {} {0.182686532267 0.173333271488 0.155864205197} H3 18 0.0 1
14 {} {0.848711819603 0.307669539729 0.564501982287} Si12 19 0.0 1
14 {} {0.849097135088 0.383645228694 0.938995856727} Si13 20 0.0 1
14 {} {0.0986151446842 0.308111146712 0.693882783166} Si14 21 0.0 1
14 {} {0.0994400485233 0.386204556765 0.812598262594} Si15 22 0.0 1
14 {} {0.848918131702 0.537182284344 0.949334757366} Si16 23 0.0 1
14 {} {0.0992221706162 0.541837890137 0.822931625963} Si17 24 0.0 1
14 {} {0.850049971418 0.464019069376 0.561762159367} Si18 25 0.0 1
14 {} {0.844972604136 0.228516148975 0.94271581445} Si19 26 0.0 1
14 {} {0.0990733020482 0.465040978438 0.692919146728} Si20 27 0.0 1
14 {} {0.0950084558071 0.22940164052 0.814835584107} Si21 28 0.0 1
8 {} {0.362358181456 0.58870431478 0.0465130554111} O5 29 0.0 1
1 {} {0.262297405426 0.593615216749 0.106047443016} H4 30 0.0 1
8 {} {0.128461467127 0.599145497679 0.754310207892} O6 31 0.0 1
1 {} {0.0354257700931 0.623316046691 0.730675798508} H5 32 0.0 1
8 {} {0.333705044702 0.176978316543 0.0411251456819} O7 33 0.0 1
1 {} {0.932862046872 0.173437395651 0.101229919051} H6 34 0.0 1
8 {} {0.083905037363 0.178627474923 0.714477187394} O8 35 0.0 1
1 {} {0.183385775224 0.175018127939 0.654593170255} H7 36 0.0 1
14 {} {0.348331945746 0.307097902741 0.0629808682555} Si22 37 0.0 1
14 {} {0.349041871033 0.384908177085 0.444077321614} Si23 38 0.0 1
14 {} {0.598375761121 0.307142294307 0.19294178166} Si24 39 0.0 1
14 {} {0.599247424664 0.38318362686 0.317918744037} Si25 40 0.0 1
14 {} {0.354386577774 0.540792435942 0.435271496029} Si26 41 0.0 1
14 {} {0.605838669039 0.538487088991 0.308647967677} Si27 42 0.0 1
14 {} {0.350653657838 0.458300151348 0.0665913460616} Si28 43 0.0 1
14 {} {0.344915005537 0.229072022783 0.442050983705} Si29 44 0.0 1
14 {} {0.600534773654 0.458888209415 0.194768431246} Si30 45 0.0 1
14 {} {0.594935372096 0.228690481372 0.313874035994} Si31 46 0.0 1
8 {} {0.852792768976 0.594222265646 0.525906724385} O9 47 0.0 1
1 {} {0.943490280497 0.621474068644 0.521960145097} H8 48 0.0 1
8 {} {0.614154206236 0.589760902941 0.21101853768} O10 49 0.0 1
1 {} {0.513444106317 0.593871903472 0.151456767468} H9 50 0.0 1
8 {} {0.833747013325 0.178146953094 0.541479690778} O11 51 0.0 1
1 {} {0.433065201687 0.174424376484 0.601348700445} H10 52 0.0 1
8 {} {0.583912583378 0.177070541835 0.215842839157} O12 53 0.0 1
1 {} {0.682907432398 0.17346558765 0.155694702396} H11 54 0.0 1
14 {} {0.348365737052 0.307447529948 0.56437058937} Si32 55 0.0 1
14 {} {0.349536867243 0.383729840206 0.9395071191} Si33 56 0.0 1
14 {} {0.598500046873 0.307867930997 0.693495961229} Si34 57 0.0 1
14 {} {0.599266433093 0.385839448224 0.812271604726} Si35 58 0.0 1
14 {} {0.348383348253 0.536732521694 0.950930325147} Si36 59 0.0 1
14 {} {0.596767417171 0.540453940864 0.822324614362} Si37 60 0.0 1
14 {} {0.349683576873 0.463699389061 0.562586465447} Si38 61 0.0 1
14 {} {0.344924576694 0.228492004425 0.942816024904} Si39 62 0.0 1
14 {} {0.600177427315 0.464323338261 0.692536261354} Si40 63 0.0 1
14 {} {0.594910641665 0.22925779191 0.814816915209} Si41 64 0.0 1
8 {} {0.861903482465 0.589363749716 0.0444999462499} O13 65 0.0 1
1 {} {0.762454410241 0.593881324925 0.1048468885} H12 66 0.0 1
8 {} {0.59388656955 0.595495554437 0.743444837057} O14 67 0.0 1
14 {} {0.600925081888 0.660720850346 0.739720701678} Si42 68 0.0 1
8 {} {0.833862532985 0.177019797007 0.0410681532451} O15 69 0.0 1
1 {} {0.432786026517 0.173410206322 0.101204601534} H13 70 0.0 1
8 {} {0.583768672387 0.178398144774 0.714681841073} O16 71 0.0 1
1 {} {0.683180607475 0.174923155409 0.654681737523} H14 72 0.0 1
7 {} {0.463495408755 0.684196734009 0.633864480112} N 73 0.0 1
1 {} {0.439464444417 0.743579448878 0.651843664072} H16 74 0.0 1
9 {} {0.803132376278 0.674829619888 0.721106232893} F4 75 0.0 1
9 {} {0.361233124599 0.678209205887 0.388464185233} F5 76 0.0 1
9 {} {0.55551906567 0.6802513422 0.875982882178} F3 77 0.0 1
9 {} {0.129429874699 0.668470668456 0.554670117194} F1 78 0.0 1
9 {} {0.419925184882 0.782524822929 0.673703068248} F2 79 0.0 1
9 {} {0.590912040984 0.746995387872 0.508694239917} 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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@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