iterations/neb0_image05_iter37.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image05
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.213370547015 0.527276934295 0.32288690277} C1 1 1
14 {} {0.267177905903 0.490069696168 0.281308526867} Si1 2 1
14 {} {0.166699474405 0.535535396184 0.242003648353} Si2 3 1
8 {} {0.279735747495 0.522352856187 0.183009000652} O1 4 1
8 {} {0.307021354241 0.510840864236 0.352368089123} O2 5 1
6 {} {0.265240709742 0.396902539015 0.274499895206} C2 6 1
6 {} {0.135125707046 0.455856182723 0.22438505552} C3 7 1
8 {} {0.190992820255 0.56180385999 0.147800676292} O3 8 1
8 {} {0.131298521926 0.596283180163 0.269703923185} O4 9 1
14 {} {0.358495424964 0.539550423436 0.357519382138} Si3 10 1
7 {} {0.392709901854 0.475999653726 0.398802441711} N1 11 1
14 {} {0.446003559303 0.473872710434 0.353862524265} Si4 12 1
14 {} {0.372858026882 0.422069461415 0.482303235517} Si5 13 1
7 {} {0.343756379199 0.459967418089 0.567642965595} N2 14 1
7 {} {0.463483629356 0.556597921769 0.353436952288} N3 15 1
1 {} {0.201758499912 0.498665008402 0.381353130604} H1 16 1
1 {} {0.221329196376 0.578106186953 0.346908121837} H2 17 1
1 {} {0.25448976804 0.543374405725 0.15245630229} H3 18 1
1 {} {0.260032940226 0.373691870612 0.340139361329} H4 19 1
1 {} {0.296924750929 0.377724000125 0.247790371047} H5 20 1
1 {} {0.238451141629 0.380011563788 0.2297036457} H6 21 1
1 {} {0.108612229106 0.462326019352 0.174351272821} H7 22 1
1 {} {0.119519255279 0.438339623996 0.286653957427} H8 23 1
1 {} {0.157404375257 0.415878414893 0.20080205511} H9 24 1
1 {} {0.17235375738 0.584799570965 0.10470510536} H10 25 1
1 {} {0.102883114351 0.583893495314 0.295583385558} H11 26 1
1 {} {0.374896494543 0.559420931907 0.267838403583} H12 27 1
1 {} {0.357585135043 0.598252173494 0.41869656645} H13 28 1
1 {} {0.471915250915 0.424533968082 0.409137923639} H14 29 1
1 {} {0.449290977268 0.454243009125 0.258515909072} H15 30 1
1 {} {0.341506448089 0.372837432105 0.441706539609} H16 31 1
1 {} {0.41260481186 0.388000870602 0.520860773116} H17 32 1
1 {} {0.312235995252 0.47660692727 0.55622438528} H18 33 1
1 {} {0.359741266658 0.490712083901 0.611213187726} H19 34 1
1 {} {0.49140356837 0.567612281667 0.316115804167} H20 35 1
1 {} {0.467469394669 0.578052859825 0.414498261872} H21 36 1
6 {} {0.648510207089 0.639430851062 0.489370286478} C4 37 1
14 {} {0.609277666553 0.575734876631 0.444152158764} Si6 38 1
14 {} {0.644819399494 0.725753417379 0.444345005955} Si7 39 1
8 {} {0.6036332539 0.583803095276 0.334528303751} O5 40 1
8 {} {0.627880552566 0.500174759785 0.465941412834} O6 41 1
6 {} {0.554137715315 0.582143400302 0.498746177111} C5 42 1
6 {} {0.597027522191 0.775854228807 0.489384872146} C6 43 1
8 {} {0.640248699105 0.714543547924 0.333978730992} O7 44 1
8 {} {0.692331940401 0.767258695588 0.459834643047} O8 45 1
14 {} {0.637843864588 0.422156913745 0.438316960136} Si8 46 1
7 {} {0.592439341885 0.369981455661 0.456126527243} N4 47 1
14 {} {0.572958539244 0.320670673455 0.367880753543} Si9 48 1
14 {} {0.567487638725 0.366660377814 0.562229674914} Si10 49 1
7 {} {0.60299159336 0.385405872441 0.648611717107} N5 50 1
7 {} {0.607547292195 0.257743682506 0.329598860025} N6 51 1
1 {} {0.643286965678 0.640265456573 0.562144804931} H22 52 1
1 {} {0.682603275355 0.62112899782 0.477166936659} H23 53 1
1 {} {0.616910141772 0.624925041647 0.310542557009} H24 54 1
1 {} {0.553421828631 0.573646910114 0.571111168967} H25 55 1
1 {} {0.53581377332 0.540820059176 0.467290166831} H26 56 1
1 {} {0.53745141098 0.629627976817 0.482925974651} H27 57 1
1 {} {0.59620577135 0.826254940318 0.459864908199} H28 58 1
1 {} {0.599047232772 0.78143888817 0.562338577685} H29 59 1
1 {} {0.564919951952 0.751784759825 0.474248844689} H30 60 1
1 {} {0.648288600541 0.751799981723 0.295804558586} H31 61 1
1 {} {0.692599187416 0.801946045024 0.504837338553} H32 62 1
1 {} {0.649244195972 0.417287546932 0.341218234171} H33 63 1
1 {} {0.677075117881 0.402007776325 0.493051661808} H34 64 1
1 {} {0.531088175853 0.2890024698 0.400717952958} H35 65 1
1 {} {0.564662896159 0.363754916024 0.28825761201} H36 66 1
1 {} {0.530357918314 0.415844693433 0.569919732707} H37 67 1
1 {} {0.550597419164 0.29691183085 0.5744441111} H38 68 1
1 {} {0.609300016224 0.434177057702 0.664636443479} H39 69 1
1 {} {0.630058480412 0.356202785445 0.662956180289} H40 70 1
1 {} {0.632186929043 0.269103240297 0.285763194883} H41 71 1
1 {} {0.617045242477 0.219993928817 0.370733454889} H42 72 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
@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