iterations/neb0_image02_iter2.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_image02
@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 {} {0.205092754435 0.528695486248 0.309849103841} C1 1 1
14 {} {0.259033886384 0.491730358016 0.267999353007} Si1 2 1
14 {} {0.158386777914 0.537220403993 0.228879265347} Si2 3 1
8 {} {0.271657647043 0.524943568494 0.170258906707} O1 4 1
8 {} {0.298978091676 0.511997226591 0.339017429024} O2 5 1
6 {} {0.257058397206 0.3985324549 0.260988663085} C2 6 1
6 {} {0.12686009838 0.457492581317 0.211098044964} C3 7 1
8 {} {0.182890212622 0.563013066991 0.134575053166} O3 8 1
8 {} {0.123041488448 0.598388637825 0.255708379914} O4 9 1
14 {} {0.350477974281 0.540908169608 0.344065156616} Si3 10 1
7 {} {0.385223669335 0.478000696363 0.385699974821} N1 11 1
14 {} {0.439671453438 0.476475871968 0.344867015575} Si4 12 1
14 {} {0.364838047057 0.423814743212 0.468499993561} Si5 13 1
7 {} {0.335724510108 0.461647472179 0.553906301086} N2 14 1
7 {} {0.461643671156 0.556209168026 0.351052570987} N3 15 1
1 {} {0.193474400796 0.500102656948 0.368356040421} H1 16 1
1 {} {0.212906869419 0.579534080253 0.334051195227} H2 17 1
1 {} {0.246075522709 0.544930227092 0.139517681864} H3 18 1
1 {} {0.251902961495 0.375598236334 0.326876306685} H4 19 1
1 {} {0.288784505277 0.379559804642 0.234191107988} H5 20 1
1 {} {0.230282641362 0.381436073506 0.216276055794} H6 21 1
1 {} {0.100337923248 0.463653876331 0.16104964313} H7 22 1
1 {} {0.111327295504 0.439727636647 0.273269084052} H8 23 1
1 {} {0.149267977635 0.417694015329 0.187471877735} H9 24 1
1 {} {0.16441285971 0.58612502294 0.0913346765655} H10 25 1
1 {} {0.0946647322836 0.586010831347 0.28181624849} H11 26 1
1 {} {0.36687569416 0.560896135805 0.254131120965} H12 27 1
1 {} {0.349346006796 0.599793117519 0.405155293279} H13 28 1
1 {} {0.463681888001 0.424046613532 0.397483595541} H14 29 1
1 {} {0.441771993888 0.459150365568 0.248049413675} H15 30 1
1 {} {0.333352337725 0.374644441868 0.428241144702} H16 31 1
1 {} {0.40430494688 0.389579541667 0.50781687528} H17 32 1
1 {} {0.304101494158 0.478107592827 0.542972469572} H18 33 1
1 {} {0.351748168564 0.492011917884 0.597937944158} H19 34 1
1 {} {0.484502319681 0.57112423204 0.304992863342} H20 35 1
1 {} {0.467460555396 0.578334298795 0.411015813526} H21 36 1
6 {} {0.655103834745 0.637108372161 0.502856154913} C4 37 1
14 {} {0.615611384595 0.573267964743 0.454921569299} Si6 38 1
14 {} {0.652736290814 0.72374533807 0.457989223069} Si7 39 1
8 {} {0.613345292945 0.581546647854 0.345275759536} O5 40 1
8 {} {0.635297140577 0.498508882848 0.47919306914} O6 41 1
6 {} {0.558511418929 0.579412157577 0.503950854864} C5 42 1
6 {} {0.60516141504 0.774196595686 0.50270388978} C6 43 1
8 {} {0.648415502527 0.713012666622 0.347536830539} O7 44 1
8 {} {0.700382205456 0.765101950841 0.473664919535} O8 45 1
14 {} {0.645922875317 0.420651025585 0.451299815129} Si8 46 1
7 {} {0.600588133228 0.368456560094 0.469423182606} N4 47 1
14 {} {0.581032282842 0.319257297329 0.380907685753} Si9 48 1
14 {} {0.575931406997 0.365162267108 0.575930732523} Si10 49 1
7 {} {0.61112981531 0.383914747219 0.662874295114} N5 50 1
7 {} {0.616081219498 0.256564003012 0.343648650878} N6 51 1
1 {} {0.650964245729 0.638649047608 0.575932255385} H22 52 1
1 {} {0.689164488345 0.618284190784 0.490396368265} H23 53 1
1 {} {0.625644910966 0.623909541214 0.323472328} H24 54 1
1 {} {0.558691832152 0.569437657229 0.576096375668} H25 55 1
1 {} {0.536431100874 0.542466884606 0.472173316952} H26 56 1
1 {} {0.544090440641 0.629386274719 0.493132814561} H27 57 1
1 {} {0.604415343851 0.824635073128 0.473331749738} H28 58 1
1 {} {0.607226005057 0.779720963677 0.575634603185} H29 59 1
1 {} {0.57309951632 0.750028726363 0.487503152609} H30 60 1
1 {} {0.656467501712 0.750387965255 0.309583928311} H31 61 1
1 {} {0.700711628369 0.800152253771 0.518281378825} H32 62 1
1 {} {0.657469888805 0.415585043196 0.354570538301} H33 63 1
1 {} {0.685101007074 0.400265425568 0.506086340806} H34 64 1
1 {} {0.5392614815 0.287224241363 0.413800332099} H35 65 1
1 {} {0.572874937375 0.362109226591 0.301332408275} H36 66 1
1 {} {0.53874531142 0.414553858505 0.582103666386} H37 67 1
1 {} {0.558711716373 0.295761952608 0.587629955774} H38 68 1
1 {} {0.617713413893 0.432505090702 0.677835653832} H39 69 1
1 {} {0.638141467682 0.354804352051 0.675962478559} H40 70 1
1 {} {0.640701612443 0.267612670926 0.299401487468} H41 71 1
1 {} {0.625638014116 0.218785410087 0.384898698444} 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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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