iterations/neb0_image05_iter40.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 {} {0.224879829138 0.527422794752 0.333528506882} C1 1 1
14 {} {0.276425771569 0.485239857417 0.299899452295} Si1 2 1
14 {} {0.179055429634 0.529816689371 0.254895401413} Si2 3 1
8 {} {0.286803157619 0.496878947686 0.187318517399} O1 4 1
8 {} {0.312976992065 0.516553827704 0.369684747733} O2 5 1
6 {} {0.275033431558 0.392332223638 0.295983161774} C2 6 1
6 {} {0.146697109975 0.451300352566 0.240904863897} C3 7 1
8 {} {0.199345110136 0.565907819662 0.164419840276} O3 8 1
8 {} {0.143122903896 0.581286703932 0.301515368387} O4 9 1
14 {} {0.365216455564 0.54106739064 0.37752899089} Si3 10 1
7 {} {0.386498507231 0.463553977011 0.410921034666} N1 11 1
14 {} {0.415016718797 0.44462833304 0.27729254707} Si4 12 1
14 {} {0.379846182056 0.415591987263 0.508218303514} Si5 13 1
7 {} {0.349750965366 0.453839923752 0.592295340186} N2 14 1
7 {} {0.337270568075 0.594607099266 0.128279800343} N3 15 1
1 {} {0.213872122329 0.498387850109 0.391496375031} H1 16 1
1 {} {0.236456995173 0.577807564784 0.35395277499} H2 17 1
1 {} {0.269756106821 0.540002762898 0.161810530962} H3 18 1
1 {} {0.268643535899 0.363173831292 0.355938872913} H4 19 1
1 {} {0.305736457557 0.368432769259 0.271303184404} H5 20 1
1 {} {0.247993221653 0.379725434574 0.249585190566} H6 21 1
1 {} {0.120468566279 0.464252714285 0.191290847217} H7 22 1
1 {} {0.129562920305 0.439107648322 0.305243066733} H8 23 1
1 {} {0.1660885318 0.407328986018 0.218376423596} H9 24 1
1 {} {0.176423036734 0.58743979825 0.122207792978} H10 25 1
1 {} {0.113139265487 0.568308896686 0.323071492301} H11 26 1
1 {} {0.380553208911 0.558118045595 0.2941286183} H12 27 1
1 {} {0.368638443367 0.594872457798 0.440373578183} H13 28 1
1 {} {0.482547171353 0.468879936731 0.387277314284} H14 29 1
1 {} {0.443756338776 0.377460730641 0.2156726491} H15 30 1
1 {} {0.350501505637 0.364170861106 0.463070226535} H16 31 1
1 {} {0.424607926543 0.38463847798 0.532283743346} H17 32 1
1 {} {0.321406030065 0.474684512345 0.572483675644} H18 33 1
1 {} {0.365535712023 0.493724722045 0.628027849157} H19 34 1
1 {} {0.470568174874 0.52278086306 0.291514839674} H20 35 1
1 {} {0.299024369811 0.604681846625 0.212318734256} H21 36 1
6 {} {0.673609463723 0.658059568371 0.468734927236} C4 37 1
14 {} {0.639114914753 0.598388197842 0.479627805565} Si6 38 1
14 {} {0.640773347141 0.7370859357 0.419596127429} Si7 39 1
8 {} {0.560418843919 0.602267411478 0.376214010848} O5 40 1
8 {} {0.635824001419 0.505124847646 0.450639748607} O6 41 1
6 {} {0.627847412787 0.610341726109 0.657027171037} C5 42 1
6 {} {0.588527856727 0.780850784151 0.471933724681} C6 43 1
8 {} {0.63107753431 0.717724974739 0.311551843601} O7 44 1
8 {} {0.686104427767 0.785888299149 0.431959986737} O8 45 1
14 {} {0.630627039858 0.42468828767 0.429605197539} Si8 46 1
7 {} {0.583301022793 0.37163619241 0.435864475409} N4 47 1
14 {} {0.566295868147 0.321158917251 0.357373120601} Si9 48 1
14 {} {0.550255753734 0.366898181655 0.533813437485} Si10 49 1
7 {} {0.602688382232 0.389105125201 0.622434035677} N5 50 1
7 {} {0.587856704822 0.25683727728 0.295175343164} N6 51 1
1 {} {0.64613061576 0.645398348076 0.53504415433} H22 52 1
1 {} {0.70889843428 0.653581161998 0.463021612073} H23 53 1
1 {} {0.594550191445 0.615805302481 0.302677177374} H24 54 1
1 {} {0.608053437528 0.634600554162 0.735155614011} H25 55 1
1 {} {0.68934732756 0.475221489701 0.63890737487} H26 56 1
1 {} {0.561020481738 0.601844901469 0.534274937415} H27 57 1
1 {} {0.585794744439 0.830809638889 0.439170107102} H28 58 1
1 {} {0.589439232603 0.7879327034 0.545543751726} H29 59 1
1 {} {0.555374441772 0.75900482438 0.458185318834} H30 60 1
1 {} {0.638511265061 0.751427206778 0.268221635118} H31 61 1
1 {} {0.684593073301 0.80997395628 0.484016329508} H32 62 1
1 {} {0.638567240817 0.423096714947 0.323096617219} H33 63 1
1 {} {0.670669270683 0.408398380182 0.481489153174} H34 64 1
1 {} {0.521214677675 0.296454744558 0.388435942813} H35 65 1
1 {} {0.554214613704 0.368435502152 0.276225052149} H36 66 1
1 {} {0.516130299661 0.412772351059 0.576654117674} H37 67 1
1 {} {0.54246707068 0.291366762214 0.559441613316} H38 68 1
1 {} {0.593393969769 0.432732621432 0.647249272036} H39 69 1
1 {} {0.61689437591 0.361506845733 0.649201325626} H40 70 1
1 {} {0.615823708222 0.270633221546 0.26022172582} H41 71 1
1 {} {0.599047573975 0.212241135064 0.337911984408} 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
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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end