iterations/neb0_image03_iter68.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 {} {0.208048160769 0.528169617239 0.313902941513} C1 1 1
14 {} {0.261633280635 0.490679377528 0.272060218837} Si1 2 1
14 {} {0.161216985351 0.536718989173 0.233117011778} Si2 3 1
8 {} {0.274149465285 0.522659456804 0.173486742414} O1 4 1
8 {} {0.301514121698 0.511510521999 0.342501060167} O2 5 1
6 {} {0.259565200573 0.397501975028 0.265838258327} C2 6 1
6 {} {0.129449473529 0.457166353726 0.215231487794} C3 7 1
8 {} {0.185564864344 0.562770134201 0.138839254184} O3 8 1
8 {} {0.125977461674 0.597607314825 0.260919088752} O4 9 1
14 {} {0.353116917078 0.540863968428 0.348659556588} Si3 10 1
7 {} {0.387687817914 0.477355129671 0.390063604505} N1 11 1
14 {} {0.441828588131 0.47544258554 0.347272155108} Si4 12 1
14 {} {0.367448457934 0.422775785908 0.473176945273} Si5 13 1
7 {} {0.338347322952 0.460937507573 0.558066226503} N2 14 1
7 {} {0.463060533812 0.55585336093 0.351996187129} N3 15 1
1 {} {0.196348269612 0.499807092721 0.372516313295} H1 16 1
1 {} {0.21590111462 0.579139250118 0.337622290462} H2 17 1
1 {} {0.248754322369 0.54396417226 0.143328373916} H3 18 1
1 {} {0.254249400027 0.374571581526 0.331559605421} H4 19 1
1 {} {0.291205785135 0.378285455037 0.239087183017} H5 20 1
1 {} {0.232791619776 0.380848180035 0.221020901609} H6 21 1
1 {} {0.10298560991 0.463647450332 0.16504089641} H7 22 1
1 {} {0.113764039758 0.43967235508 0.277446632013} H8 23 1
1 {} {0.151687583116 0.417047374778 0.191764827393} H9 24 1
1 {} {0.166961625632 0.585922117447 0.095770582682} H10 25 1
1 {} {0.0974702583406 0.585034077218 0.286410012852} H11 26 1
1 {} {0.369788463009 0.561115389701 0.258750073397} H12 27 1
1 {} {0.351882753245 0.599131636321 0.410176106959} H13 28 1
1 {} {0.466512971369 0.42353219963 0.400721894334} H14 29 1
1 {} {0.443617239258 0.456773808956 0.250961905328} H15 30 1
1 {} {0.336170334901 0.374098915191 0.432493340584} H16 31 1
1 {} {0.406928946276 0.389114128402 0.511816788055} H17 32 1
1 {} {0.306526117707 0.477138584706 0.546738835619} H18 33 1
1 {} {0.354084616213 0.491590735101 0.601845573586} H19 34 1
1 {} {0.487240493064 0.569739571729 0.307865010742} H20 35 1
1 {} {0.467485314714 0.578655684653 0.411978393825} H21 36 1
6 {} {0.653216268854 0.638321116438 0.498560758711} C4 37 1
14 {} {0.613547850063 0.574029100875 0.451771235171} Si6 38 1
14 {} {0.650457531151 0.724752451631 0.453467678883} Si7 39 1
8 {} {0.60971507221 0.582625470506 0.342189830015} O5 40 1
8 {} {0.633512348955 0.499283166524 0.47504750258} O6 41 1
6 {} {0.556868201626 0.579769808565 0.502607663157} C5 42 1
6 {} {0.602655141396 0.774899094912 0.49796009535} C6 43 1
8 {} {0.646581423983 0.713548480927 0.342924433823} O7 44 1
8 {} {0.697792245964 0.766478223224 0.469284729061} O8 45 1
14 {} {0.643451819287 0.421352094584 0.447853138363} Si8 46 1
7 {} {0.597827967617 0.369015554275 0.464399613441} N4 47 1
14 {} {0.578294677316 0.320304587491 0.377387055666} Si9 48 1
14 {} {0.573545687385 0.365650929653 0.572996681503} Si10 49 1
7 {} {0.60920986168 0.385234510971 0.659069143528} N5 50 1
7 {} {0.612501506536 0.257308629805 0.339043215217} N6 51 1
1 {} {0.649106901339 0.639714945207 0.571642994789} H22 52 1
1 {} {0.687308516679 0.61980494971 0.486138083652} H23 53 1
1 {} {0.622607244423 0.624182191686 0.319423731998} H24 54 1
1 {} {0.557326262306 0.57111009066 0.574923139288} H25 55 1
1 {} {0.535359411552 0.541546505832 0.472188543053} H26 56 1
1 {} {0.541649486594 0.629047455919 0.490077473299} H27 57 1
1 {} {0.601734972605 0.825357315901 0.468573558662} H28 58 1
1 {} {0.604796644955 0.780472867557 0.570907248097} H29 59 1
1 {} {0.570598056493 0.750672185078 0.483011332182} H30 60 1
1 {} {0.654017248771 0.750876467355 0.304895674904} H31 61 1
1 {} {0.698015355806 0.801590446571 0.514531697641} H32 62 1
1 {} {0.654827990577 0.416149834384 0.350477110264} H33 63 1
1 {} {0.682555137835 0.400705935896 0.502124004248} H34 64 1
1 {} {0.536471702966 0.288415058251 0.409983515634} H35 65 1
1 {} {0.570038160386 0.363302498901 0.297059900295} H36 66 1
1 {} {0.535669882398 0.414097816946 0.578406852453} H37 67 1
1 {} {0.556363133045 0.295757932717 0.583411676796} H38 68 1
1 {} {0.614561777599 0.431359888675 0.673110471095} H39 69 1
1 {} {0.634612805875 0.356747486789 0.671381581345} H40 70 1
1 {} {0.637686240245 0.268261155331 0.293685641876} H41 71 1
1 {} {0.622227888014 0.218714692729 0.379244809285} 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end