iterations/neb0_image01_iter23.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 {} {0.202512994504 0.529201492522 0.305641856189} C1 1 1
14 {} {0.256433249642 0.49218639213 0.263821569193} Si1 2 1
14 {} {0.155816290107 0.53766455253 0.224662315564} Si2 3 1
8 {} {0.26902725035 0.525304922989 0.166024420908} O1 4 1
8 {} {0.296445491249 0.512387539669 0.334724988088} O2 5 1
6 {} {0.254473784958 0.399006009302 0.256833053024} C2 6 1
6 {} {0.124265722353 0.457969374958 0.206920120332} C3 7 1
8 {} {0.180314607713 0.563432389158 0.13034010332} O3 8 1
8 {} {0.120490710787 0.598807292547 0.251664795971} O4 9 1
14 {} {0.347910385409 0.541372724522 0.339882885613} Si3 10 1
7 {} {0.382669946171 0.478517054998 0.381566148983} N1 11 1
14 {} {0.437099595067 0.476929991894 0.3407137112} Si4 12 1
14 {} {0.362282607139 0.424293922764 0.46430030449} Si5 13 1
7 {} {0.333127708813 0.462069465691 0.549712524131} N2 14 1
7 {} {0.459092715939 0.556642746661 0.346918212141} N3 15 1
1 {} {0.190890355137 0.500580920326 0.364108324664} H1 16 1
1 {} {0.210360256716 0.580040933145 0.329793323275} H2 17 1
1 {} {0.243508943367 0.545432058606 0.135257439261} H3 18 1
1 {} {0.249316925838 0.376004742817 0.322665062257} H4 19 1
1 {} {0.286192638586 0.379968858573 0.230072871212} H5 20 1
1 {} {0.227694415609 0.381921541641 0.212141242806} H6 21 1
1 {} {0.0977504678023 0.464175808549 0.156865652258} H7 22 1
1 {} {0.108729981333 0.440242436919 0.269110193567} H8 23 1
1 {} {0.146667190718 0.418155165674 0.183308717341} H9 24 1
1 {} {0.161820310973 0.586608436629 0.087196307842} H10 25 1
1 {} {0.0920938347612 0.58643392304 0.277680310392} H11 26 1
1 {} {0.364306395049 0.561401391218 0.250009939845} H12 27 1
1 {} {0.346765621338 0.60024203324 0.400949300402} H13 28 1
1 {} {0.461086138451 0.424469813571 0.393256400683} H14 29 1
1 {} {0.439189207106 0.459604362798 0.243919262483} H15 30 1
1 {} {0.330799763845 0.375138509337 0.424038294659} H16 31 1
1 {} {0.401744041144 0.390028338396 0.503600587563} H17 32 1
1 {} {0.301510393803 0.478553111501 0.53877138043} H18 33 1
1 {} {0.349116062705 0.492493435762 0.59370842803} H19 34 1
1 {} {0.481935610295 0.571589393677 0.300878407979} H20 35 1
1 {} {0.464938966766 0.578830442901 0.406824989534} H21 36 1
6 {} {0.65767919673 0.636670257787 0.507016525597} C4 37 1
14 {} {0.618195186424 0.572810120666 0.459135586565} Si6 38 1
14 {} {0.655309201542 0.723297921074 0.46212421364} Si7 39 1
8 {} {0.615957208171 0.581061627189 0.349478394246} O5 40 1
8 {} {0.63794973986 0.49807703942 0.48345793675} O6 41 1
6 {} {0.561075572497 0.578923305284 0.508207757232} C5 42 1
6 {} {0.607737782345 0.773762658099 0.506883117585} C6 43 1
8 {} {0.651149352984 0.71249286628 0.351647919185} O7 44 1
8 {} {0.702906627322 0.764734674178 0.477789464673} O8 45 1
14 {} {0.648529809179 0.420209108295 0.455538488686} Si8 46 1
7 {} {0.603172395585 0.368019596959 0.473609174905} N4 47 1
14 {} {0.583604626344 0.31881749115 0.385102171758} Si9 48 1
14 {} {0.578502458752 0.364652368831 0.580112063332} Si10 49 1
7 {} {0.613683563717 0.383425860254 0.667077581501} N5 50 1
7 {} {0.618633879918 0.25611046973 0.347807461519} N6 51 1
1 {} {0.653571636582 0.638196605272 0.580101172572} H22 52 1
1 {} {0.691752618626 0.617916863994 0.494549152842} H23 53 1
1 {} {0.628221597682 0.623437496181 0.32761487332} H24 54 1
1 {} {0.561200994532 0.568998815699 0.580365879818} H25 55 1
1 {} {0.538993669242 0.541980441182 0.476424740945} H26 56 1
1 {} {0.546629489226 0.628876381423 0.49733474707} H27 57 1
1 {} {0.606983548996 0.824186690446 0.477492193093} H28 58 1
1 {} {0.609802745843 0.779274829932 0.579826073205} H29 59 1
1 {} {0.575671357849 0.749600971417 0.491713880063} H30 60 1
1 {} {0.659084880817 0.749938027591 0.313708402892} H31 61 1
1 {} {0.703281831997 0.799722182934 0.522481240927} H32 62 1
1 {} {0.660046899571 0.41512236621 0.358783196344} H33 63 1
1 {} {0.687704557613 0.399778177246 0.510337683418} H34 64 1
1 {} {0.541825709545 0.286809853401 0.417962877187} H35 65 1
1 {} {0.575446465978 0.361640668043 0.305513516036} H36 66 1
1 {} {0.541280031039 0.414010615486 0.586313147811} H37 67 1
1 {} {0.5613214845 0.295209851826 0.591783021677} H38 68 1
1 {} {0.620273361724 0.432030068595 0.681951959765} H39 69 1
1 {} {0.640720905656 0.354362249298 0.680179211265} H40 70 1
1 {} {0.643231367407 0.267155400639 0.303506992826} H41 71 1
1 {} {0.628165521795 0.218287511429 0.388992863166} 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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@end
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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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end