iterations/neb0_image03_iter42.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_image03
@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 {} {0.208627677963 0.528323381359 0.313862544384} C1 1 1
14 {} {0.261955561932 0.490062281191 0.273218560929} Si1 2 1
14 {} {0.162172322036 0.536077911931 0.232955838811} Si2 3 1
8 {} {0.27301365429 0.517694633406 0.171314179173} O1 4 1
8 {} {0.302919501617 0.511405337989 0.340958764365} O2 5 1
6 {} {0.259533584305 0.397182527982 0.267658779487} C2 6 1
6 {} {0.129729471573 0.457213810165 0.215546769578} C3 7 1
8 {} {0.18648874946 0.562839165377 0.13901955346} O3 8 1
8 {} {0.127451185957 0.596577326694 0.264379685311} O4 9 1
14 {} {0.354020442951 0.541549558248 0.35090788118} Si3 10 1
7 {} {0.388140688649 0.477963489771 0.391736893664} N1 11 1
14 {} {0.440611993287 0.473410769405 0.343607924651} Si4 12 1
14 {} {0.3681005045 0.422824716961 0.473917003376} Si5 13 1
7 {} {0.337927698357 0.459432919114 0.559245718855} N2 14 1
7 {} {0.458432481591 0.555644444316 0.343520605422} N3 15 1
1 {} {0.196873266747 0.499928353261 0.372214445342} H1 16 1
1 {} {0.217054487798 0.579332375875 0.336523340465} H2 17 1
1 {} {0.249517514577 0.544378693112 0.142391873971} H3 18 1
1 {} {0.254128880094 0.372730414011 0.332070048349} H4 19 1
1 {} {0.291020764344 0.377274953469 0.241187221201} H5 20 1
1 {} {0.232809470816 0.381292860801 0.222289984708} H6 21 1
1 {} {0.103422291128 0.4647255496 0.165248020962} H7 22 1
1 {} {0.113721645599 0.440560450851 0.277948156331} H8 23 1
1 {} {0.151553997061 0.416465672898 0.192478909687} H9 24 1
1 {} {0.167067977913 0.585998041297 0.0976092005524} H10 25 1
1 {} {0.0984718128003 0.583858382324 0.287555416927} H11 26 1
1 {} {0.37050920249 0.561871652037 0.262866205686} H12 27 1
1 {} {0.352319316529 0.599137962969 0.411641371185} H13 28 1
1 {} {0.466464411111 0.424549523157 0.398354964319} H14 29 1
1 {} {0.44343212395 0.45375070253 0.249325709291} H15 30 1
1 {} {0.336955969985 0.374056848868 0.4324857488} H16 31 1
1 {} {0.407721536479 0.388228383433 0.511554907719} H17 32 1
1 {} {0.306716287428 0.476787829027 0.546794783948} H18 33 1
1 {} {0.353566009605 0.492428209642 0.602111929497} H19 34 1
1 {} {0.487316371205 0.567457481203 0.308432308534} H20 35 1
1 {} {0.461885452906 0.578741169078 0.403066399707} H21 36 1
6 {} {0.653846180528 0.639358694944 0.497385125245} C4 37 1
14 {} {0.614704721552 0.575571935522 0.45274823681} Si6 38 1
14 {} {0.650594735168 0.725306808289 0.45208503232} Si7 39 1
8 {} {0.606304411837 0.584076949955 0.343300585005} O5 40 1
8 {} {0.635501505266 0.500983998271 0.474961107092} O6 41 1
6 {} {0.559964891531 0.580634679361 0.510169420592} C5 42 1
6 {} {0.602416773509 0.775513659902 0.497245636726} C6 43 1
8 {} {0.64951009568 0.712466407171 0.341565873622} O7 44 1
8 {} {0.697496703548 0.768139351581 0.469006684269} O8 45 1
14 {} {0.643150209033 0.422116220503 0.448577069258} Si8 46 1
7 {} {0.597753370031 0.369477153055 0.465360216908} N4 47 1
14 {} {0.578281919775 0.319827915654 0.377015065922} Si9 48 1
14 {} {0.57110558798 0.364464351966 0.568202038167} Si10 49 1
7 {} {0.610416265417 0.385417981108 0.658556235118} N5 50 1
7 {} {0.610523752714 0.257874791279 0.335404998552} N6 51 1
1 {} {0.648898642444 0.639658833188 0.570262138809} H22 52 1
1 {} {0.688123375169 0.622476573431 0.484841500659} H23 53 1
1 {} {0.621746524921 0.623670742627 0.31790311496} H24 54 1
1 {} {0.55798184102 0.573989092595 0.583092113291} H25 55 1
1 {} {0.542459853117 0.538362315626 0.478170984193} H26 56 1
1 {} {0.542576128106 0.627610857226 0.492081434798} H27 57 1
1 {} {0.601096961084 0.825951942196 0.467489996555} H28 58 1
1 {} {0.604216703999 0.78139679963 0.570485279681} H29 59 1
1 {} {0.570041279815 0.75177061789 0.483105352036} H30 60 1
1 {} {0.653963205123 0.751442318953 0.302475637833} H31 61 1
1 {} {0.697467214017 0.802322383494 0.51353268998} H32 62 1
1 {} {0.653999082231 0.41691492526 0.350614489278} H33 63 1
1 {} {0.682650985603 0.401763544663 0.503080799449} H34 64 1
1 {} {0.535760897768 0.290073747566 0.409690543001} H35 65 1
1 {} {0.569281796599 0.363679826171 0.297627491169} H36 66 1
1 {} {0.534177831631 0.413260938835 0.581325255128} H37 67 1
1 {} {0.556542004067 0.293914178491 0.584204683505} H38 68 1
1 {} {0.61328250201 0.432256067351 0.671859090144} H39 69 1
1 {} {0.633960825243 0.357397756405 0.672039738204} H40 70 1
1 {} {0.635707209871 0.268712328942 0.291801211106} H41 71 1
1 {} {0.620517818475 0.217687825807 0.376539337504} 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}}}
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@data
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@end
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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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end