iterations/neb0_image03_iter24.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 {} {0.207704671938 0.528231561087 0.314033665193} C1 1 1
14 {} {0.261626101429 0.491223407447 0.272249439426} Si1 2 1
14 {} {0.161021492383 0.536705459186 0.233037159094} Si2 3 1
8 {} {0.274169316629 0.524197924284 0.174339541809} O1 4 1
8 {} {0.301615297298 0.51150215753 0.343086749237} O2 5 1
6 {} {0.259631277849 0.398049494128 0.265255229747} C2 6 1
6 {} {0.129445337812 0.457020262773 0.215284532962} C3 7 1
8 {} {0.185522485555 0.562547015431 0.138759121474} O3 8 1
8 {} {0.125697406326 0.597848172578 0.260073808331} O4 9 1
14 {} {0.353109397004 0.540461784788 0.348367281626} Si3 10 1
7 {} {0.387816523638 0.477531649223 0.389992217938} N1 11 1
14 {} {0.442163549642 0.475892716299 0.348844085667} Si4 12 1
14 {} {0.367439922107 0.423345587219 0.47273603094} Si5 13 1
7 {} {0.338295686652 0.461101950256 0.558132001206} N2 14 1
7 {} {0.463969915657 0.555711101638 0.354752314268} N3 15 1
1 {} {0.196083739451 0.499629225413 0.372502161647} H1 16 1
1 {} {0.215554871288 0.579079017473 0.338155756387} H2 17 1
1 {} {0.248694261196 0.544473976909 0.143624574453} H3 18 1
1 {} {0.254476967872 0.375026961826 0.331069862582} H4 19 1
1 {} {0.291352737397 0.379014028022 0.238490654044} H5 20 1
1 {} {0.23286437241 0.380983039171 0.220532958887} H6 21 1
1 {} {0.102935914798 0.463243851117 0.165230257674} H7 22 1
1 {} {0.113900421956 0.439302498141 0.277477566315} H8 23 1
1 {} {0.151843393771 0.417193917522 0.191688077128} H9 24 1
1 {} {0.166996265565 0.585657424069 0.0956102261056} H10 25 1
1 {} {0.0972926843636 0.585476885145 0.28605821991} H11 26 1
1 {} {0.369491575436 0.560473120019 0.25850935775} H12 27 1
1 {} {0.351947415386 0.599328714413 0.409420356638} H13 28 1
1 {} {0.466270200307 0.423606618663 0.401553646466} H14 29 1
1 {} {0.444336187865 0.458503938444 0.252093069497} H15 30 1
1 {} {0.335982530445 0.374180477637 0.432421077842} H16 31 1
1 {} {0.406922595543 0.389066395281 0.511965511902} H17 32 1
1 {} {0.306690421727 0.477610520283 0.547150202983} H18 33 1
1 {} {0.35428866186 0.491563677 0.602095850882} H19 34 1
1 {} {0.48709600554 0.570543631754 0.309186586484} H20 35 1
1 {} {0.46973380838 0.577884759386 0.414696380085} H21 36 1
6 {} {0.652556271593 0.637637160698 0.498618903069} C4 37 1
14 {} {0.613098568253 0.573824898866 0.450790734502} Si6 38 1
14 {} {0.650170801809 0.72427317748 0.453751236697} Si7 39 1
8 {} {0.610584925348 0.582099488246 0.34113988401} O5 40 1
8 {} {0.63282827791 0.499064874736 0.475027187993} O6 41 1
6 {} {0.556109497186 0.579914135979 0.500232935863} C5 42 1
6 {} {0.602578104905 0.774708758371 0.498495112641} C6 43 1
8 {} {0.645999074267 0.713436536387 0.343264101409} O7 44 1
8 {} {0.697775166932 0.765650359481 0.469455542811} O8 45 1
14 {} {0.643329354467 0.421153361948 0.447122923095} Si8 46 1
7 {} {0.598017934169 0.368993655537 0.465391731371} N4 47 1
14 {} {0.578442465992 0.319682488898 0.376667446186} Si9 48 1
14 {} {0.573218621447 0.365558389143 0.571485007955} Si10 49 1
7 {} {0.608624221757 0.384434902701 0.658706528174} N5 50 1
7 {} {0.613378019889 0.257062650726 0.339320902711} N6 51 1
1 {} {0.648391935471 0.639131327988 0.571693778089} H22 52 1
1 {} {0.686620135353 0.618903019594 0.486157567482} H23 53 1
1 {} {0.623018972903 0.624361027301 0.319223059132} H24 54 1
1 {} {0.556151257547 0.570068062659 0.572365115273} H25 55 1
1 {} {0.534243730166 0.542775363472 0.46836681582} H26 56 1
1 {} {0.541553685454 0.629794923558 0.489069795086} H27 57 1
1 {} {0.601802930404 0.825127384419 0.469086617749} H28 58 1
1 {} {0.604615980596 0.780243387809 0.571439310789} H29 59 1
1 {} {0.570500258466 0.750564166536 0.483325370466} H30 60 1
1 {} {0.653887231082 0.750888821798 0.305280599942} H31 61 1
1 {} {0.698102347732 0.800679627655 0.514064723531} H32 62 1
1 {} {0.654849926352 0.416102219232 0.350421442344} H33 63 1
1 {} {0.682526656105 0.400787257112 0.501964958974} H34 64 1
1 {} {0.536646144281 0.287791994368 0.409601368791} H35 65 1
1 {} {0.570253077659 0.362603623493 0.297185764304} H36 66 1
1 {} {0.536090389041 0.414979038375 0.578072954409} H37 67 1
1 {} {0.556153600776 0.296142769318 0.583489234474} H38 68 1
1 {} {0.615071525744 0.432961460838 0.673585117128} H39 69 1
1 {} {0.635520282062 0.355352963852 0.671822614919} H40 70 1
1 {} {0.638029063305 0.268121238784 0.295083107573} H41 71 1
1 {} {0.622954012142 0.219215480846 0.380563085378} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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