iterations/neb0_image08_iter50.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 {} {0.223701389118 0.525219047398 0.340194575307} C1 1 1
14 {} {0.27704328161 0.487918960106 0.298387708008} Si1 2 1
14 {} {0.177419011452 0.533918133183 0.259725113786} Si2 3 1
8 {} {0.290313399122 0.519506724899 0.199772891363} O1 4 1
8 {} {0.314519460831 0.511699414073 0.372467942197} O2 5 1
6 {} {0.276162198199 0.394565377038 0.292436665509} C2 6 1
6 {} {0.146093019723 0.454117866302 0.241839338875} C3 7 1
8 {} {0.202098408027 0.560832365713 0.166224491167} O3 8 1
8 {} {0.142074341365 0.594388483469 0.28803708121} O4 9 1
14 {} {0.366952151553 0.536176393418 0.373224591468} Si3 10 1
7 {} {0.398439669857 0.468331932295 0.409565270714} N1 11 1
14 {} {0.447270545192 0.466427934699 0.346883001082} Si4 12 1
14 {} {0.382579690342 0.419443418806 0.498660324422} Si5 13 1
7 {} {0.354333637933 0.457044961715 0.586121507913} N2 14 1
7 {} {0.449899959368 0.557443325215 0.322994595546} N3 15 1
1 {} {0.212619692624 0.496698809935 0.399252354728} H1 16 1
1 {} {0.232469801364 0.575880071659 0.364412419264} H2 17 1
1 {} {0.265257895098 0.54141552521 0.16969580862} H3 18 1
1 {} {0.27087200197 0.371517921472 0.35805851243} H4 19 1
1 {} {0.307852455778 0.37558828279 0.265683977723} H5 20 1
1 {} {0.249451237329 0.37794871241 0.247543452507} H6 21 1
1 {} {0.119556710958 0.460524571744 0.192024615989} H7 22 1
1 {} {0.130480146132 0.436856640108 0.304190451245} H8 23 1
1 {} {0.168166065445 0.413819622302 0.218566580914} H9 24 1
1 {} {0.183176182114 0.582938099445 0.122502408281} H10 25 1
1 {} {0.113688971075 0.581170144565 0.313652722961} H11 26 1
1 {} {0.381668101254 0.556398971254 0.282071613916} H12 27 1
1 {} {0.369174586572 0.595564517841 0.436089994509} H13 28 1
1 {} {0.48161749321 0.438652062712 0.411577518433} H14 29 1
1 {} {0.453554156947 0.430041303965 0.262575496232} H15 30 1
1 {} {0.350383936322 0.366294064777 0.463564486427} H16 31 1
1 {} {0.423014694006 0.386048997753 0.538665400282} H17 32 1
1 {} {0.323033027606 0.475142851641 0.575342986768} H18 33 1
1 {} {0.3699965167 0.488730507834 0.629358109481} H19 34 1
1 {} {0.483849084251 0.565652484224 0.316541225805} H20 35 1
1 {} {0.43209939518 0.589571805805 0.382806834906} H21 36 1
6 {} {0.649617494034 0.642776360197 0.473067478428} C4 37 1
14 {} {0.608056789073 0.579928484013 0.435486813365} Si6 38 1
14 {} {0.637110849563 0.72888020752 0.425887473163} Si7 39 1
8 {} {0.590169484696 0.589131935665 0.33578268671} O5 40 1
8 {} {0.624422497125 0.502374902511 0.448482420716} O6 41 1
6 {} {0.557637911143 0.582874316874 0.512573176172} C5 42 1
6 {} {0.586778629131 0.776676319111 0.471138083623} C6 43 1
8 {} {0.630876000284 0.717268281042 0.316186646427} O7 44 1
8 {} {0.683309766778 0.776599609907 0.439032577317} O8 45 1
14 {} {0.628496093711 0.424063106834 0.421525241012} Si8 46 1
7 {} {0.581552998294 0.371785792657 0.437570215351} N4 47 1
14 {} {0.562054672902 0.323160075744 0.351038257712} Si9 48 1
14 {} {0.557577453583 0.367875751571 0.547119277527} Si10 49 1
7 {} {0.593898031687 0.386792758894 0.632269655285} N5 50 1
7 {} {0.596176030428 0.260045338368 0.311974127721} N6 51 1
1 {} {0.639296945391 0.644418502313 0.543239797544} H22 52 1
1 {} {0.686232602014 0.633627753986 0.466439685279} H23 53 1
1 {} {0.601826534651 0.624066162874 0.297738648941} H24 54 1
1 {} {0.56386822022 0.593471708151 0.585396108638} H25 55 1
1 {} {0.550229943583 0.530128009479 0.496255445549} H26 56 1
1 {} {0.535036333371 0.616328013783 0.484205730829} H27 57 1
1 {} {0.585553630373 0.827533390854 0.441666355268} H28 58 1
1 {} {0.588389238849 0.783182789306 0.544112861407} H29 59 1
1 {} {0.554322475009 0.753206666685 0.455841413163} H30 60 1
1 {} {0.636965794898 0.753990312246 0.275957612672} H31 61 1
1 {} {0.682346798702 0.807587373642 0.488702945607} H32 62 1
1 {} {0.6383822023 0.417556853851 0.322552083247} H33 63 1
1 {} {0.667221204573 0.401036530826 0.475559692452} H34 64 1
1 {} {0.519940851114 0.290156326853 0.383295495792} H35 65 1
1 {} {0.553563445186 0.365832421793 0.270746071943} H36 66 1
1 {} {0.520802942738 0.417869029561 0.557891870505} H37 67 1
1 {} {0.53960278666 0.298305151738 0.556777381796} H38 68 1
1 {} {0.598314818111 0.434544721229 0.647444264969} H39 69 1
1 {} {0.620046941682 0.358583816623 0.646403246436} H40 70 1
1 {} {0.621125034029 0.270943274034 0.267507576526} H41 71 1
1 {} {0.605992108573 0.221210569315 0.352227587445} 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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end