iterations/neb0_image05_iter45.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_image05
@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 {} {0.213691267402 0.527278852236 0.323182613545} C1 1 1
14 {} {0.267440875776 0.489932725471 0.28182546628} Si1 2 1
14 {} {0.16704296133 0.53538179802 0.242362677537} Si2 3 1
8 {} {0.279932970208 0.521647698713 0.183116563223} O1 4 1
8 {} {0.307171450384 0.510998446897 0.352849446624} O2 5 1
6 {} {0.265511688889 0.396769569545 0.275099946634} C2 6 1
6 {} {0.135447616231 0.455729196564 0.224842217946} C3 7 1
8 {} {0.191226337041 0.561914100138 0.148267961479} O3 8 1
8 {} {0.131627667734 0.595871433581 0.270589384161} O4 9 1
14 {} {0.358683385133 0.539596220006 0.35807185019} Si3 10 1
7 {} {0.392540889244 0.47564296407 0.39911858049} N1 11 1
14 {} {0.445150345994 0.47308651073 0.35172315963} Si4 12 1
14 {} {0.373049539907 0.421887040681 0.483018031218} Si5 13 1
7 {} {0.343919337894 0.459794807594 0.568324693515} N2 14 1
7 {} {0.460011601052 0.557675450438 0.347174850231} N3 15 1
1 {} {0.202095404116 0.498660171384 0.38163731096} H1 16 1
1 {} {0.221748316974 0.578095986737 0.347102829564} H2 17 1
1 {} {0.254915640612 0.543277197123 0.152720222549} H3 18 1
1 {} {0.260270403086 0.373398371222 0.340587347518} H4 19 1
1 {} {0.297170517503 0.377467192347 0.248440441329} H5 20 1
1 {} {0.238716706255 0.380004121054 0.230255179444} H6 21 1
1 {} {0.108942364758 0.462377732643 0.174823017307} H7 22 1
1 {} {0.119799104168 0.438361352207 0.287168142678} H8 23 1
1 {} {0.157644812332 0.415637033941 0.201289947567} H9 24 1
1 {} {0.172464020029 0.584875956599 0.105188120805} H10 25 1
1 {} {0.103166117428 0.583454852725 0.2963513895} H11 26 1
1 {} {0.375051088839 0.55938419801 0.26855834166} H12 27 1
1 {} {0.357892056569 0.598163239665 0.419309169428} H13 28 1
1 {} {0.47221235329 0.425772034346 0.40852033382} H14 29 1
1 {} {0.449120906078 0.452067482773 0.257297515153} H15 30 1
1 {} {0.341750525268 0.372584808368 0.442306511776} H16 31 1
1 {} {0.412938680468 0.387906752499 0.521183476187} H17 32 1
1 {} {0.312492225522 0.476551531599 0.556677893712} H18 33 1
1 {} {0.359903763073 0.490800083844 0.611687889971} H19 34 1
1 {} {0.490803989329 0.566342742144 0.315392241317} H20 35 1
1 {} {0.462767582442 0.578811260186 0.408920084231} H21 36 1
6 {} {0.649228855076 0.639950934666 0.488798690481} C4 37 1
14 {} {0.610103425826 0.576373957087 0.445156066226} Si6 38 1
14 {} {0.644710923886 0.726078020619 0.443657755592} Si7 39 1
8 {} {0.602429553658 0.584316377064 0.335710553549} O5 40 1
8 {} {0.628115294801 0.500308343726 0.465521301235} O6 41 1
6 {} {0.556167191953 0.582882114733 0.50314103161} C5 42 1
6 {} {0.596792104798 0.775992036438 0.488896418428} C6 43 1
8 {} {0.639995135809 0.714634723288 0.333352476209} O7 44 1
8 {} {0.692162466502 0.767793566448 0.459061703713} O8 45 1
14 {} {0.637639852442 0.422217767212 0.438055131577} Si8 46 1
7 {} {0.59218815369 0.37004768956 0.455606451959} N4 47 1
14 {} {0.572769860827 0.320665697702 0.367557943752} Si9 48 1
14 {} {0.566986828111 0.366645311894 0.56137362722} Si10 49 1
7 {} {0.603054203918 0.38553405582 0.647988602129} N5 50 1
7 {} {0.606981133861 0.257752622336 0.328640876214} N6 51 1
1 {} {0.643375947037 0.640413745102 0.561397932982} H22 52 1
1 {} {0.683360183897 0.622045907919 0.476781214033} H23 53 1
1 {} {0.616282334597 0.624672228456 0.310327594372} H24 54 1
1 {} {0.554968445595 0.575370826357 0.575666438708} H25 55 1
1 {} {0.540034168573 0.538986892788 0.472068252186} H26 56 1
1 {} {0.538102191845 0.628857587478 0.484373548101} H27 57 1
1 {} {0.595917703075 0.826381703369 0.459291819417} H28 58 1
1 {} {0.598781841294 0.781620711776 0.561868220993} H29 59 1
1 {} {0.564653761811 0.751982719679 0.47380103312} H30 60 1
1 {} {0.648016524047 0.751789464035 0.295034193411} H31 61 1
1 {} {0.692377747757 0.802168181201 0.504251747808} H32 62 1
1 {} {0.648948186963 0.417448454656 0.340722471493} H33 63 1
1 {} {0.676902126854 0.402179126895 0.492736215843} H34 64 1
1 {} {0.530811514612 0.289207059862 0.400381152929} H35 65 1
1 {} {0.564372354459 0.36388978761 0.287914444357} H36 66 1
1 {} {0.529967215816 0.415751072248 0.570100094199} H37 67 1
1 {} {0.550372977283 0.296767942213 0.574022145323} H38 68 1
1 {} {0.608846229659 0.434100971814 0.664137630443} H39 69 1
1 {} {0.629656668872 0.356376901925 0.66254928419} H40 70 1
1 {} {0.631738552893 0.269143119467 0.285043150175} H41 71 1
1 {} {0.616551651799 0.219754402295 0.369836151551} 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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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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