iterations/neb0_image05_iter16.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 {} {0.212899336931 0.527292918947 0.322472631999} C1 1 1
14 {} {0.266824963268 0.490301869141 0.280709420519} Si1 2 1
14 {} {0.166217285236 0.535738179675 0.241480057511} Si2 3 1
8 {} {0.279424215619 0.523338057015 0.182879833864} O1 4 1
8 {} {0.306806181427 0.510596451218 0.351623674662} O2 5 1
6 {} {0.264863199543 0.397121973383 0.273640677847} C2 6 1
6 {} {0.134670126827 0.456037554854 0.22375710114} C3 7 1
8 {} {0.1906806823 0.561631395407 0.147221499899} O3 8 1
8 {} {0.13086796609 0.59682394561 0.268446355595} O4 9 1
14 {} {0.358285507832 0.53948916622 0.356758106636} Si3 10 1
7 {} {0.39294210017 0.4765501134 0.398438544744} N1 11 1
14 {} {0.447078449084 0.474749076522 0.356921027431} Si4 12 1
14 {} {0.372623160938 0.422401970643 0.481270066307} Si5 13 1
7 {} {0.343515437942 0.46018077194 0.56659895438} N2 14 1
7 {} {0.468300033796 0.554871930874 0.361917109801} N3 15 1
1 {} {0.201298368109 0.498661945251 0.380934270181} H1 16 1
1 {} {0.220759786599 0.578116929208 0.346636079806} H2 17 1
1 {} {0.253922969253 0.543498750354 0.152103083119} H3 18 1
1 {} {0.259714971976 0.37411035375 0.339460026949} H4 19 1
1 {} {0.296582799525 0.378060685369 0.246909599905} H5 20 1
1 {} {0.238089618938 0.380009745547 0.22896211508} H6 21 1
1 {} {0.10815682425 0.462257811039 0.173697141076} H7 22 1
1 {} {0.119131193112 0.438307901122 0.285948742958} H8 23 1
1 {} {0.157075134183 0.416237119788 0.200130052616} H9 24 1
1 {} {0.172192192117 0.584709832904 0.103995686885} H10 25 1
1 {} {0.102481626305 0.584515841426 0.294519017743} H11 26 1
1 {} {0.374668069543 0.559467944332 0.266925976841} H12 27 1
1 {} {0.357163636671 0.598311853675 0.417765033635} H13 28 1
1 {} {0.471496490162 0.422866491116 0.409961521981} H14 29 1
1 {} {0.449588699542 0.457484216747 0.260498957198} H15 30 1
1 {} {0.341193023042 0.373235692492 0.440881443475} H16 31 1
1 {} {0.412133486856 0.388130259182 0.52039803564} H17 32 1
1 {} {0.31191305774 0.476677501458 0.555612658155} H18 33 1
1 {} {0.359521188477 0.490589884878 0.610545905442} H19 34 1
1 {} {0.492168310986 0.569540332694 0.317735698956} H20 35 1
1 {} {0.474160866241 0.57697655467 0.421834455643} H21 36 1
6 {} {0.647394323574 0.638607405026 0.49012485126} C4 37 1
14 {} {0.608074464705 0.574835641856 0.44258694465} Si6 38 1
14 {} {0.644952796257 0.72522127781 0.445321806838} Si7 39 1
8 {} {0.605317866869 0.583059271685 0.332827078702} O5 40 1
8 {} {0.627521808961 0.499980996547 0.466554814201} O6 41 1
6 {} {0.551455912976 0.581162889086 0.492687888439} C5 42 1
6 {} {0.597368637114 0.775663120474 0.490065698209} C6 43 1
8 {} {0.640602430812 0.714425946773 0.334837811158} O7 44 1
8 {} {0.692566314891 0.766565020515 0.460970146146} O8 45 1
14 {} {0.638099454534 0.422090341515 0.438663100421} Si8 46 1
7 {} {0.592820591153 0.369920318819 0.456885768425} N4 47 1
14 {} {0.573292567254 0.320590119619 0.368313855786} Si9 48 1
14 {} {0.568001968479 0.366588224615 0.562970140317} Si10 49 1
7 {} {0.60334091551 0.385342913257 0.65005374467} N5 50 1
7 {} {0.608210155166 0.257946667096 0.330879894345} N6 51 1
1 {} {0.643176803561 0.640070500089 0.563191365232} H22 52 1
1 {} {0.681424390077 0.619835365388 0.477719077306} H23 53 1
1 {} {0.617805545966 0.625300139994 0.310841307625} H24 54 1
1 {} {0.55113857512 0.571099860726 0.564594796522} H25 55 1
1 {} {0.530124212206 0.543555450644 0.4608320801} H26 56 1
1 {} {0.536517229556 0.630690702892 0.480790535411} H27 57 1
1 {} {0.596595819708 0.826081223066 0.460642530899} H28 58 1
1 {} {0.599409463156 0.781177713086 0.563012196773} H29 59 1
1 {} {0.565293895253 0.75151623983 0.474866480643} H30 60 1
1 {} {0.648663910834 0.751811211749 0.296886111937} H31 61 1
1 {} {0.692908204915 0.801597459869 0.505602484348} H32 62 1
1 {} {0.649656787834 0.417060567565 0.341909866683} H33 63 1
1 {} {0.677303512856 0.401765141774 0.493483700941} H34 64 1
1 {} {0.531473059187 0.288723664803 0.401147137345} H35 65 1
1 {} {0.565062857048 0.363538867382 0.288760970918} H36 66 1
1 {} {0.530902665377 0.415994746003 0.569675836023} H37 67 1
1 {} {0.550924541851 0.297117014177 0.575044489188} H38 68 1
1 {} {0.609891901371 0.433952033767 0.665210650658} H39 69 1
1 {} {0.630370168402 0.356238182129 0.663408368665} H40 70 1
1 {} {0.632841282576 0.269066919134 0.286713200622} H41 71 1
1 {} {0.617761858188 0.220216766889 0.372140851899} 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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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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