iterations/neb0_image06_iter3.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_image06
@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 {} {0.215425275468 0.526804236511 0.326590846738} C1 1 1
14 {} {0.269372883977 0.48983096686 0.284761092763} Si1 2 1
14 {} {0.168726789421 0.535308413175 0.245604629614} Si2 3 1
8 {} {0.281982447099 0.523019526966 0.186988892228} O1 4 1
8 {} {0.309325731588 0.510115179321 0.355740776564} O2 5 1
6 {} {0.267396088624 0.396641788283 0.277733802981} C2 6 1
6 {} {0.13719172242 0.455592728447 0.227839428989} C3 7 1
8 {} {0.193230600157 0.561133234862 0.151320709261} O3 8 1
8 {} {0.133377142237 0.596456243528 0.272473345055} O4 9 1
14 {} {0.360837210179 0.539003768644 0.360832767175} Si3 10 1
7 {} {0.395603781828 0.47610737589 0.402428713932} N1 11 1
14 {} {0.449825201624 0.474579280477 0.36138585727} Si4 12 1
14 {} {0.375145956101 0.421968835825 0.485324029022} Si5 13 1
7 {} {0.346070625902 0.4597240886 0.570639937118} N2 14 1
7 {} {0.471494722729 0.554139169207 0.367240551157} N3 15 1
1 {} {0.203816541409 0.498204036258 0.385083457851} H1 16 1
1 {} {0.223252483723 0.577632807645 0.350784201203} H2 17 1
1 {} {0.256420930859 0.543030051773 0.156254075356} H3 18 1
1 {} {0.262243140712 0.373691836907 0.343608695228} H4 19 1
1 {} {0.299123662063 0.377648156364 0.250947580647} H5 20 1
1 {} {0.240623586645 0.379537985077 0.233033204151} H6 21 1
1 {} {0.110676074222 0.46176101489 0.177792250527} H7 22 1
1 {} {0.121663867753 0.437830146234 0.290019361522} H8 23 1
1 {} {0.159607492854 0.415791640105 0.204217231623} H9 24 1
1 {} {0.174751695315 0.584222302655 0.108092673289} H10 25 1
1 {} {0.105007968588 0.584106164548 0.298564080418} H11 26 1
1 {} {0.377209133298 0.558999667352 0.270906481454} H12 27 1
1 {} {0.359685663558 0.597881142986 0.421883604073} H13 28 1
1 {} {0.474034937363 0.422186980456 0.414222625499} H14 29 1
1 {} {0.452126159197 0.457233437033 0.264822801976} H15 30 1
1 {} {0.343695619586 0.372744260546 0.44498243027} H16 31 1
1 {} {0.414651766405 0.387672271825 0.524547995668} H17 32 1
1 {} {0.314445926411 0.476208145493 0.559715279138} H18 33 1
1 {} {0.3620739529 0.490104951145 0.614656554663} H19 34 1
1 {} {0.494844159162 0.569257591701 0.321745105803} H20 35 1
1 {} {0.477477347016 0.576505068348 0.42724243985} H21 36 1
6 {} {0.644773595926 0.638986631044 0.486075113963} C4 37 1
14 {} {0.605311245634 0.575187261878 0.438355514007} Si6 38 1
14 {} {0.642419266221 0.725656467106 0.441256634629} Si7 39 1
8 {} {0.602962309808 0.583426909625 0.328491253589} O5 40 1
8 {} {0.62495882439 0.500472005408 0.462466817963} O6 41 1
6 {} {0.54849109085 0.581248453282 0.48779358754} C5 42 1
6 {} {0.594826457079 0.776112205812 0.485952794753} C6 43 1
8 {} {0.638091877386 0.71489109284 0.330771269717} O7 44 1
8 {} {0.690016138798 0.766996589141 0.456922595393} O8 45 1
14 {} {0.635552773716 0.422485929977 0.434485505324} Si8 46 1
7 {} {0.590282388472 0.370434544051 0.452921228574} N4 47 1
14 {} {0.570746524478 0.32100658128 0.364106935633} Si9 48 1
14 {} {0.56545173373 0.367032227468 0.558775890439} Si10 49 1
7 {} {0.600873751607 0.38584317698 0.646213117061} N5 50 1
7 {} {0.60570653549 0.258493914444 0.326903962774} N6 51 1
1 {} {0.640624859561 0.640547175108 0.559183032689} H22 52 1
1 {} {0.678827602811 0.620205380329 0.473652403825} H23 53 1
1 {} {0.615314323551 0.625836201472 0.306711299825} H24 54 1
1 {} {0.548408058108 0.571401600599 0.559433712769} H25 55 1
1 {} {0.526603183281 0.544328740546 0.455882681605} H26 56 1
1 {} {0.53378231912 0.631329725346 0.476424655263} H27 57 1
1 {} {0.594073006322 0.826531758897 0.456584568456} H28 58 1
1 {} {0.596885156405 0.781622584652 0.558899542605} H29 59 1
1 {} {0.562755358341 0.751935487116 0.470762160282} H30 60 1
1 {} {0.646131304685 0.75229421756 0.292827121352} H31 61 1
1 {} {0.690372313324 0.802052988903 0.501532655133} H32 62 1
1 {} {0.647133445021 0.417495872475 0.337832513124} H33 63 1
1 {} {0.674770541288 0.402177068427 0.489369797768} H34 64 1
1 {} {0.528925770598 0.289143754334 0.397062406599} H35 65 1
1 {} {0.562532045634 0.364026517353 0.284588127055} H36 66 1
1 {} {0.528423341607 0.416443788215 0.565439693345} H37 67 1
1 {} {0.548382871381 0.297653396612 0.57093373012} H38 68 1
1 {} {0.607369773652 0.434423268828 0.661122053544} H39 69 1
1 {} {0.627820084443 0.356688130945 0.659258664009} H40 70 1
1 {} {0.630353527879 0.269517180785 0.282659935525} H41 71 1
1 {} {0.615286173035 0.22069963167 0.368127634771} 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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end