iterations/neb0_image01_iter39.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_image01
@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 {} {0.202892118963 0.530559714235 0.302894018775} C1 1 1
14 {} {0.255706230982 0.490179812556 0.262517644931} Si1 2 1
14 {} {0.156349741008 0.536510996816 0.222878822507} Si2 3 1
8 {} {0.26669414513 0.517377169198 0.160803114037} O1 4 1
8 {} {0.299054542152 0.507671011768 0.327824466431} O2 5 1
6 {} {0.253788910502 0.397292099577 0.258281096233} C2 6 1
6 {} {0.12345033337 0.458385786989 0.207121756426} C3 7 1
8 {} {0.179870948916 0.56035416681 0.127214879158} O3 8 1
8 {} {0.122811472429 0.595932656463 0.259627002106} O4 9 1
14 {} {0.348872175682 0.541884467076 0.339144725005} Si3 10 1
7 {} {0.384422793994 0.481008213309 0.384050404482} N1 11 1
14 {} {0.438331086465 0.475581974531 0.342436305526} Si4 12 1
14 {} {0.363459417265 0.424102249544 0.463758529489} Si5 13 1
7 {} {0.331564201139 0.45885461263 0.548667287461} N2 14 1
7 {} {0.461139791485 0.553980676159 0.351578818595} N3 15 1
1 {} {0.190783164382 0.501835021589 0.360623338321} H1 16 1
1 {} {0.212165396644 0.581613691061 0.324484071702} H2 17 1
1 {} {0.24387638766 0.546432355551 0.130622551874} H3 18 1
1 {} {0.248367989013 0.371923013117 0.321869363275} H4 19 1
1 {} {0.285102542911 0.37606469203 0.233016400421} H5 20 1
1 {} {0.226799586122 0.381848344675 0.213884221625} H6 21 1
1 {} {0.0972954572369 0.467170844439 0.156677305927} H7 22 1
1 {} {0.107287534757 0.442915924769 0.269905015003} H8 23 1
1 {} {0.144742334529 0.417043236837 0.18409292075} H9 24 1
1 {} {0.160616984458 0.587740407159 0.088588677902} H10 25 1
1 {} {0.0923909294753 0.582459847433 0.280500014748} H11 26 1
1 {} {0.36538044988 0.563297402922 0.253462908345} H12 27 1
1 {} {0.346165179343 0.598367523921 0.399233012046} H13 28 1
1 {} {0.460109806903 0.421038391028 0.390297355895} H14 29 1
1 {} {0.438894592787 0.458791674126 0.246795933339} H15 30 1
1 {} {0.332420238539 0.375917183254 0.421409711808} H16 31 1
1 {} {0.402904714739 0.388613102657 0.50135974386} H17 32 1
1 {} {0.300555816296 0.475565296023 0.535865499169} H18 33 1
1 {} {0.346121984559 0.493462680199 0.591156432526} H19 34 1
1 {} {0.48353695149 0.570933642736 0.302867352016} H20 35 1
1 {} {0.468404593028 0.579131784633 0.405622001248} H21 36 1
6 {} {0.657675838493 0.639938023776 0.506743685995} C4 37 1
14 {} {0.618467102092 0.574008690575 0.462742727089} Si6 38 1
14 {} {0.655450513726 0.725287636281 0.459562231359} Si7 39 1
8 {} {0.617462627504 0.5805783618 0.351857502836} O5 40 1
8 {} {0.642218607553 0.501157294555 0.489118999943} O6 41 1
6 {} {0.560310878077 0.578028188796 0.51266634024} C5 42 1
6 {} {0.607436494089 0.775904702971 0.505439919028} C6 43 1
8 {} {0.660177069941 0.710298160035 0.348373348081} O7 44 1
8 {} {0.700327279495 0.772625836078 0.474931081797} O8 45 1
14 {} {0.649805029779 0.421825900686 0.459797062077} Si8 46 1
7 {} {0.60335087464 0.370406826706 0.474878578528} N4 47 1
14 {} {0.583052839015 0.321317491575 0.386387702812} Si9 48 1
14 {} {0.578191921792 0.362183956679 0.579271776598} Si10 49 1
7 {} {0.612258064827 0.382242881011 0.669472647669} N5 50 1
7 {} {0.616684645283 0.25846639232 0.345677347257} N6 51 1
1 {} {0.655381174594 0.640491279214 0.580006917088} H22 52 1
1 {} {0.692325956758 0.624508607783 0.49219891723} H23 53 1
1 {} {0.628227172069 0.622522624136 0.32691251622} H24 54 1
1 {} {0.557284363164 0.571211195465 0.585669454205} H25 55 1
1 {} {0.538389172912 0.540668585809 0.48171100037} H26 56 1
1 {} {0.544421760587 0.626479111929 0.498547967874} H27 57 1
1 {} {0.606124813165 0.826729881385 0.476445495194} H28 58 1
1 {} {0.61020295884 0.7811536627 0.579190404039} H29 59 1
1 {} {0.57463155789 0.752562977435 0.493636453516} H30 60 1
1 {} {0.661882917051 0.75088101482 0.310896764602} H31 61 1
1 {} {0.702381618129 0.802843296905 0.524782220708} H32 62 1
1 {} {0.660312552254 0.416301502279 0.361753587524} H33 63 1
1 {} {0.689120566857 0.399014187374 0.515138891791} H34 64 1
1 {} {0.540915693559 0.291327831924 0.417633129884} H35 65 1
1 {} {0.57499862112 0.363012791862 0.30543877982} H36 66 1
1 {} {0.538504670905 0.408209071677 0.588524375427} H37 67 1
1 {} {0.563713335289 0.290009947968 0.590113527028} H38 68 1
1 {} {0.618777315232 0.433013434001 0.678181565169} H39 69 1
1 {} {0.640519345857 0.356171295646 0.682615226108} H40 70 1
1 {} {0.639606501926 0.26783092006 0.29906015766} H41 71 1
1 {} {0.62475548375 0.216248654209 0.383297321707} 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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@data
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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
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@data
@end