iterations/neb0_image08_iter51.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_image08
@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 {} {0.223828676987 0.525223440381 0.340422191905} C1 1 1
14 {} {0.277206665 0.487906647929 0.298597100016} Si1 2 1
14 {} {0.177558855532 0.533877125839 0.259879937698} Si2 3 1
8 {} {0.290406792489 0.519455627761 0.199983004064} O1 4 1
8 {} {0.314735945371 0.51165342241 0.372505421794} O2 5 1
6 {} {0.276268280757 0.394584554079 0.292600467562} C2 6 1
6 {} {0.14618815972 0.454095614428 0.242023248469} C3 7 1
8 {} {0.202209146483 0.560843247392 0.166377308966} O3 8 1
8 {} {0.142185314612 0.59431332555 0.28819985301} O4 9 1
14 {} {0.367023709364 0.536254966525 0.373347375012} Si3 10 1
7 {} {0.398552814571 0.4684026174 0.409878103201} N1 11 1
14 {} {0.446848973285 0.466287407964 0.34671717989} Si4 12 1
14 {} {0.382545762836 0.419198668453 0.499320830521} Si5 13 1
7 {} {0.354373487095 0.457112330932 0.586496256076} N2 14 1
7 {} {0.447669662804 0.55811129395 0.320683100776} N3 15 1
1 {} {0.212726694953 0.496680360659 0.399386596875} H1 16 1
1 {} {0.232574405727 0.575863988288 0.364563917697} H2 17 1
1 {} {0.265361890673 0.5414042133 0.169848612443} H3 18 1
1 {} {0.270977049784 0.371484477648 0.358208314481} H4 19 1
1 {} {0.307955317072 0.37554601349 0.265861207967} H5 20 1
1 {} {0.249549178526 0.377938453896 0.247710757905} H6 21 1
1 {} {0.119653220246 0.460514657664 0.192183373493} H7 22 1
1 {} {0.130573680811 0.436829944858 0.30437384094} H8 23 1
1 {} {0.168269791121 0.413801007499 0.218736964393} H9 24 1
1 {} {0.183274801671 0.582917710168 0.122669634075} H10 25 1
1 {} {0.11379222706 0.581156973772 0.313821726143} H11 26 1
1 {} {0.381897738187 0.556398440089 0.282370024741} H12 27 1
1 {} {0.369281917129 0.595575202715 0.436280749126} H13 28 1
1 {} {0.481744006149 0.438579755691 0.41193685495} H14 29 1
1 {} {0.453859679647 0.430034643585 0.262105499329} H15 30 1
1 {} {0.35057611233 0.366433529803 0.463571598933} H16 31 1
1 {} {0.423171814599 0.386046517761 0.538745510679} H17 32 1
1 {} {0.323148285339 0.475088294496 0.575426932854} H18 33 1
1 {} {0.370106417972 0.48871195653 0.629520489672} H19 34 1
1 {} {0.483771101461 0.565169298916 0.316623038906} H20 35 1
1 {} {0.430093949892 0.589336345482 0.38032060384} H21 36 1
6 {} {0.649623951277 0.643178597854 0.472740574474} C4 37 1
14 {} {0.608393563544 0.580286835043 0.436377696116} Si6 38 1
14 {} {0.636966274412 0.729056036655 0.425730381318} Si7 39 1
8 {} {0.589839931289 0.589031473869 0.335227423765} O5 40 1
8 {} {0.624124748034 0.502404494918 0.448206230606} O6 41 1
6 {} {0.559378172507 0.583471299794 0.514690423165} C5 42 1
6 {} {0.586661641729 0.776734079158 0.470964105558} C6 43 1
8 {} {0.6307547276 0.717156464303 0.315955746465} O7 44 1
8 {} {0.683093143086 0.776332819004 0.438994886567} O8 45 1
14 {} {0.628311207276 0.423695024429 0.421166518954} Si8 46 1
7 {} {0.581492425548 0.371992763922 0.437879139289} N4 47 1
14 {} {0.561960791527 0.322917909603 0.350698688303} Si9 48 1
14 {} {0.557370994064 0.36786142572 0.54658622531} Si10 49 1
7 {} {0.593665008746 0.386760879142 0.631843505051} N5 50 1
7 {} {0.596115926592 0.259913784843 0.311689758548} N6 51 1
1 {} {0.63885952241 0.64424712652 0.54297781375} H22 52 1
1 {} {0.68599408745 0.633371934071 0.465982371804} H23 53 1
1 {} {0.601818989032 0.624222750747 0.297313199166} H24 54 1
1 {} {0.563822495347 0.5934777995 0.587119354361} H25 55 1
1 {} {0.553298626679 0.529248193927 0.497574901152} H26 56 1
1 {} {0.535069752398 0.616893711222 0.483867932514} H27 57 1
1 {} {0.585448106818 0.827536719775 0.441512380107} H28 58 1
1 {} {0.588269953208 0.783211452348 0.543951893276} H29 59 1
1 {} {0.554200591983 0.753275266749 0.455714171702} H30 60 1
1 {} {0.636869477435 0.753983924888 0.275883656128} H31 61 1
1 {} {0.682208335719 0.807444792684 0.488422457944} H32 62 1
1 {} {0.638274341361 0.41769024475 0.322470294082} H33 63 1
1 {} {0.667102730293 0.401219059648 0.475459003216} H34 64 1
1 {} {0.519874575613 0.29024672749 0.383137460651} H35 65 1
1 {} {0.553458980164 0.365859681757 0.27064689308} H36 66 1
1 {} {0.520750703068 0.417874858077 0.557929459584} H37 67 1
1 {} {0.539502774023 0.298329035186 0.556673482499} H38 68 1
1 {} {0.598226824849 0.434817369631 0.647377194046} H39 69 1
1 {} {0.620084289672 0.358429246875 0.646348347967} H40 70 1
1 {} {0.620971858753 0.270961135188 0.267440635178} H41 71 1
1 {} {0.605856818113 0.221335934183 0.351956244396} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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