iterations/neb0_image02_iter7.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_image02
@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 {} {0.205071407472 0.528730762941 0.309842958976} C1 1 1
14 {} {0.258994133813 0.49176160934 0.268086537237} Si1 2 1
14 {} {0.158367767357 0.537216972404 0.228855321045} Si2 3 1
8 {} {0.271620940647 0.524860073116 0.170264433094} O1 4 1
8 {} {0.299028351351 0.511977463913 0.338980678706} O2 5 1
6 {} {0.257048287756 0.398591665097 0.261004710259} C2 6 1
6 {} {0.126846458293 0.457473359944 0.211094740311} C3 7 1
8 {} {0.182872329707 0.562979563202 0.134563712844} O3 8 1
8 {} {0.123047916576 0.598374276057 0.25577673544} O4 9 1
14 {} {0.350518907142 0.540985642794 0.344098957942} Si3 10 1
7 {} {0.385252410434 0.478035216137 0.385686151708} N1 11 1
14 {} {0.439641289793 0.476434499462 0.344789764205} Si4 12 1
14 {} {0.364887598634 0.423844846901 0.468539775573} Si5 13 1
7 {} {0.335716771471 0.461602819925 0.553919920096} N2 14 1
7 {} {0.461617774635 0.556100544204 0.350984995049} N3 15 1
1 {} {0.193487754058 0.500101466699 0.3682934477} H1 16 1
1 {} {0.212939357602 0.5795423866 0.333999130642} H2 17 1
1 {} {0.246101438683 0.544941956955 0.139473556905} H3 18 1
1 {} {0.251906026819 0.375563511437 0.326817864566} H4 19 1
1 {} {0.288776829184 0.379513540911 0.234246479055} H5 20 1
1 {} {0.230291273771 0.381448672361 0.216323313722} H6 21 1
1 {} {0.100337581501 0.463686205084 0.161035862243} H7 22 1
1 {} {0.111315429216 0.439738863731 0.273294622724} H8 23 1
1 {} {0.149272957277 0.417681691203 0.187475760929} H9 24 1
1 {} {0.164400910584 0.586122947385 0.0913712670206} H10 25 1
1 {} {0.0946739034844 0.585991604941 0.281843522421} H11 26 1
1 {} {0.366865382992 0.560895449422 0.254248676604} H12 27 1
1 {} {0.349351938805 0.599741687048 0.40510052858} H13 28 1
1 {} {0.463668607359 0.42405944321 0.397426110324} H14 29 1
1 {} {0.441774198961 0.459135098838 0.248102750274} H15 30 1
1 {} {0.333376905326 0.374666211292 0.428247543941} H16 31 1
1 {} {0.404318509183 0.389560071373 0.507801723348} H17 32 1
1 {} {0.304104686985 0.478106270058 0.542978451206} H18 33 1
1 {} {0.35170623037 0.49201226826 0.597889800026} H19 34 1
1 {} {0.484502823767 0.571124081771 0.305092754095} H20 35 1
1 {} {0.467459646677 0.578359597985 0.410874974764} H21 36 1
6 {} {0.65509685611 0.637058461648 0.502798588671} C4 37 1
14 {} {0.615609474035 0.573252730769 0.454949451272} Si6 38 1
14 {} {0.652765480937 0.723765708558 0.458057619993} Si7 39 1
8 {} {0.613300128802 0.581556994352 0.345304965861} O5 40 1
8 {} {0.63533960663 0.498526095381 0.479213881557} O6 41 1
6 {} {0.558523810153 0.57940125236 0.504101337536} C5 42 1
6 {} {0.605168247268 0.774238726922 0.502730781762} C6 43 1
8 {} {0.648414782182 0.71298903142 0.347482671231} O7 44 1
8 {} {0.700331803115 0.765134894429 0.473624664023} O8 45 1
14 {} {0.645889405593 0.420649523106 0.4512788931} Si8 46 1
7 {} {0.60061710625 0.36851399312 0.469642470206} N4 47 1
14 {} {0.58109824759 0.319166033061 0.380863593914} Si9 48 1
14 {} {0.575868213228 0.365104437218 0.575475817314} Si10 49 1
7 {} {0.611188475491 0.383941116027 0.662917656865} N5 50 1
7 {} {0.616037243622 0.256568726552 0.34361052953} N6 51 1
1 {} {0.650978621544 0.638651933192 0.57591381054} H22 52 1
1 {} {0.689167062593 0.618350964319 0.490386481761} H23 53 1
1 {} {0.625641124912 0.623918595165 0.323444978927} H24 54 1
1 {} {0.558663409195 0.569478683921 0.576170493613} H25 55 1
1 {} {0.536500003182 0.542459314289 0.472247276652} H26 56 1
1 {} {0.544084675543 0.629369054036 0.493154694599} H27 57 1
1 {} {0.604405747744 0.824640183381 0.473304442536} H28 58 1
1 {} {0.607214445969 0.779737504315 0.575672865378} H29 59 1
1 {} {0.573094651034 0.750055034649 0.487511032372} H30 60 1
1 {} {0.656475275365 0.750398928767 0.309544192392} H31 61 1
1 {} {0.700706950992 0.800153005688 0.518250036136} H32 62 1
1 {} {0.657467699103 0.415593658761 0.354560703516} H33 63 1
1 {} {0.685120409673 0.400272802073 0.506144256619} H34 64 1
1 {} {0.539275258706 0.287282541224 0.413776333806} H35 65 1
1 {} {0.572869658153 0.362123355981 0.301328114479} H36 66 1
1 {} {0.538730684125 0.41453153778 0.582186188308} H37 67 1
1 {} {0.558734176927 0.295703389079 0.587675146804} H38 68 1
1 {} {0.617703435546 0.432538031757 0.677835197011} H39 69 1
1 {} {0.638166935691 0.354797109098 0.676021595097} H40 70 1
1 {} {0.640665721205 0.267621727273 0.299373207257} H41 71 1
1 {} {0.62559828972 0.218795518933 0.38482662318} 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
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@data
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