iterations/neb0_image07_iter13.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_image07
@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 {} {0.218142334255 0.52632167097 0.331001778457} C1 1 1
14 {} {0.272093739046 0.489357304839 0.289224763814} Si1 2 1
14 {} {0.171461659714 0.534818297071 0.25000470365} Si2 3 1
8 {} {0.284685851509 0.52242116454 0.191390342814} O1 4 1
8 {} {0.312064761734 0.509675001067 0.360125610913} O2 5 1
6 {} {0.270132831911 0.396162111724 0.2821599156} C2 6 1
6 {} {0.13993014937 0.455094812331 0.232271507782} C3 7 1
8 {} {0.195965218652 0.560697348523 0.155749662208} O3 8 1
8 {} {0.136116637777 0.595900661549 0.276957797414} O4 9 1
14 {} {0.363561162591 0.538523560202 0.365181876161} Si3 10 1
7 {} {0.39806832768 0.475501354811 0.407052638733} N1 11 1
14 {} {0.451885519316 0.4733045975 0.364846542657} Si4 12 1
14 {} {0.377834529643 0.421441008597 0.489897114094} Si5 13 1
7 {} {0.348762608915 0.459207793191 0.575140007636} N2 14 1
7 {} {0.472025016568 0.554277859846 0.368139474644} N3 15 1
1 {} {0.206551975693 0.497697654271 0.389486388501} H1 16 1
1 {} {0.226005221445 0.577142258307 0.355181279162} H2 17 1
1 {} {0.259161190295 0.542532252904 0.160639710204} H3 18 1
1 {} {0.264976041723 0.373168780086 0.347991784386} H4 19 1
1 {} {0.30184975096 0.377117516204 0.255403129351} H5 20 1
1 {} {0.243356289368 0.379044352736 0.237472250567} H6 21 1
1 {} {0.113411615384 0.461277082391 0.182214325815} H7 22 1
1 {} {0.124390782146 0.437341886231 0.294455478522} H8 23 1
1 {} {0.162336989931 0.415287844856 0.208652645263} H9 24 1
1 {} {0.177463252125 0.583738092718 0.112507237594} H10 25 1
1 {} {0.107732938353 0.583567212956 0.303018939791} H11 26 1
1 {} {0.379925441614 0.558503236243 0.275385414485} H12 27 1
1 {} {0.362437248379 0.597335609066 0.426272715836} H13 28 1
1 {} {0.476762030742 0.422120990105 0.418373076032} H14 29 1
1 {} {0.454866558924 0.456363495123 0.268758261266} H15 30 1
1 {} {0.346454481987 0.372271890836 0.449395473863} H16 31 1
1 {} {0.417386253759 0.387186095268 0.528881234652} H17 32 1
1 {} {0.317176894814 0.475703586959 0.564116183544} H18 33 1
1 {} {0.364781108686 0.489601404691 0.619054650031} H19 34 1
1 {} {0.497002658031 0.5684475477 0.326338464353} H20 35 1
1 {} {0.47768648189 0.576232593117 0.428222790001} H21 36 1
6 {} {0.642257417686 0.639607676249 0.481608167625} C4 37 1
14 {} {0.603202225475 0.575924410885 0.434231212456} Si6 38 1
14 {} {0.6396926564 0.726145929521 0.436815627691} Si7 39 1
8 {} {0.599965229608 0.584041910939 0.324431335457} O5 40 1
8 {} {0.62228426278 0.500900848229 0.45800238603} O6 41 1
6 {} {0.547262973585 0.582717744398 0.485566845425} C5 42 1
6 {} {0.592103320266 0.77660470252 0.48155582447} C6 43 1
8 {} {0.635336834644 0.715371311162 0.326330371571} O7 44 1
8 {} {0.687275872559 0.767538960591 0.452474956016} O8 45 1
14 {} {0.632832642158 0.423008763422 0.430196485175} Si8 46 1
7 {} {0.587539704887 0.370868271231 0.448307759936} N4 47 1
14 {} {0.568074012563 0.321490224216 0.359773137472} Si9 48 1
14 {} {0.562773257083 0.367551759168 0.55454848906} Si10 49 1
7 {} {0.598117918993 0.386298440645 0.641498488376} N5 50 1
7 {} {0.602974125972 0.25886724888 0.32232846603} N6 51 1
1 {} {0.637898442055 0.641019228698 0.554634613068} H22 52 1
1 {} {0.67622956591 0.620801978565 0.469219506478} H23 53 1
1 {} {0.612524163973 0.626240011153 0.30236389827} H24 54 1
1 {} {0.546176232477 0.572167539554 0.557189599791} H25 55 1
1 {} {0.526909675299 0.544035953897 0.45409915753} H26 56 1
1 {} {0.531523108937 0.631374415216 0.472504975739} H27 57 1
1 {} {0.591342143497 0.827034728535 0.452143049292} H28 58 1
1 {} {0.594149755177 0.782136110693 0.554496044259} H29 59 1
1 {} {0.56002802837 0.752472827618 0.466351179616} H30 60 1
1 {} {0.643395106706 0.752771141101 0.288398384508} H31 61 1
1 {} {0.687643820539 0.802572086793 0.497099628033} H32 62 1
1 {} {0.644393665207 0.418026004101 0.333414189707} H33 63 1
1 {} {0.672044736421 0.402738383871 0.484957768178} H34 64 1
1 {} {0.526232216168 0.289689586368 0.392651128319} H35 65 1
1 {} {0.559808637596 0.364508387346 0.28028829954} H36 66 1
1 {} {0.525696021495 0.41697568343 0.561299519457} H37 67 1
1 {} {0.545650499788 0.298099985465 0.566562918042} H38 68 1
1 {} {0.604636763959 0.434899815545 0.656738216921} H39 69 1
1 {} {0.62512773303 0.357193219519 0.654899027922} H40 70 1
1 {} {0.627603401348 0.270036808579 0.278210346702} H41 71 1
1 {} {0.612526128405 0.221184917018 0.363651956589} 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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Key int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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