iterations/neb0_image01_iter33.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 {} {0.202548942836 0.529228102968 0.305563635075} C1 1 1
14 {} {0.256418997571 0.492087737737 0.263754230165} Si1 2 1
14 {} {0.155847432548 0.537630804948 0.224632314241} Si2 3 1
8 {} {0.268966183878 0.525075963554 0.165804767431} O1 4 1
8 {} {0.296510894459 0.512249967352 0.334542475543} O2 5 1
6 {} {0.254446041523 0.398916658013 0.256885033207} C2 6 1
6 {} {0.124245845543 0.45798971132 0.206926939042} C3 7 1
8 {} {0.180277001908 0.563348798977 0.130234111741} O3 8 1
8 {} {0.120528928992 0.598733328519 0.251929268385} O4 9 1
14 {} {0.347942957104 0.54141018648 0.339843859521} Si3 10 1
7 {} {0.382726697304 0.478567217753 0.381658520485} N1 11 1
14 {} {0.437147056036 0.476897009358 0.34077880781} Si4 12 1
14 {} {0.362307962286 0.424259898861 0.464328964266} Si5 13 1
7 {} {0.333095145647 0.461993651064 0.549718740843} N2 14 1
7 {} {0.459188847759 0.556579591044 0.346945567581} N3 15 1
1 {} {0.1908838103 0.50063633466 0.364014036775} H1 16 1
1 {} {0.210404437463 0.580084559841 0.329631428337} H2 17 1
1 {} {0.243519964853 0.545451948213 0.135131540734} H3 18 1
1 {} {0.249280841845 0.375879454134 0.322683636403} H4 19 1
1 {} {0.286159453642 0.379865270647 0.230147987932} H5 20 1
1 {} {0.227659900731 0.381917673665 0.212171534673} H6 21 1
1 {} {0.097734573806 0.464262375363 0.156859827838} H7 22 1
1 {} {0.108681742608 0.44032612122 0.269130373992} H8 23 1
1 {} {0.146602737927 0.418111196127 0.183326590137} H9 24 1
1 {} {0.16178934037 0.586641131054 0.0872381545494} H10 25 1
1 {} {0.0921285067336 0.586314242626 0.277743063511} H11 26 1
1 {} {0.364348799237 0.561465468351 0.25009022751} H12 27 1
1 {} {0.346740968346 0.600193163503 0.400913100962} H13 28 1
1 {} {0.461059883318 0.424345718314 0.393179567171} H14 29 1
1 {} {0.439179080247 0.459578287457 0.243980113171} H15 30 1
1 {} {0.330851943639 0.375159580401 0.423940321273} H16 31 1
1 {} {0.401775720325 0.389995338339 0.503521916133} H17 32 1
1 {} {0.301461797298 0.47844757622 0.538647120498} H18 33 1
1 {} {0.34902953887 0.492511371486 0.593621142039} H19 34 1
1 {} {0.481970406678 0.571545398474 0.300936290328} H20 35 1
1 {} {0.465042458817 0.578853009393 0.406897955056} H21 36 1
6 {} {0.657682171659 0.636780426669 0.507019226536} C4 37 1
14 {} {0.618209264965 0.572852255229 0.459255073376} Si6 38 1
14 {} {0.655341095723 0.723388137573 0.462044834967} Si7 39 1
8 {} {0.615990199281 0.581027954866 0.349579849816} O5 40 1
8 {} {0.63807715984 0.498167532276 0.483627027527} O6 41 1
6 {} {0.561049968265 0.578896707098 0.508333161875} C5 42 1
6 {} {0.607720594784 0.773820991715 0.506817944042} C6 43 1
8 {} {0.651414495848 0.7124239418 0.35156583715} O7 44 1
8 {} {0.702838131092 0.764973719292 0.477689690308} O8 45 1
14 {} {0.648569078877 0.420243280672 0.455670340622} Si8 46 1
7 {} {0.603170500664 0.368098648225 0.473683215531} N4 47 1
14 {} {0.583576701147 0.31890131715 0.385161795704} Si9 48 1
14 {} {0.578504106562 0.364571920985 0.580066251993} Si10 49 1
7 {} {0.613632504509 0.383422381758 0.66715860463} N5 50 1
7 {} {0.618561403864 0.256152059446 0.34778919139} N6 51 1
1 {} {0.653622960464 0.638276365154 0.580106963675} H22 52 1
1 {} {0.691769869471 0.618118259377 0.494458403346} H23 53 1
1 {} {0.628228413851 0.623416573901 0.327598570425} H24 54 1
1 {} {0.561084640179 0.569066471114 0.580512967851} H25 55 1
1 {} {0.538977274923 0.541933417003 0.476597633049} H26 56 1
1 {} {0.546564932977 0.628801568882 0.497371211696} H27 57 1
1 {} {0.606958532963 0.824275455541 0.477466480155} H28 58 1
1 {} {0.609822158707 0.779335503829 0.579785405002} H29 59 1
1 {} {0.575623611764 0.749688534785 0.491773742982} H30 60 1
1 {} {0.659175044963 0.749965206874 0.313628415061} H31 61 1
1 {} {0.703247542122 0.799827478291 0.522570236786} H32 62 1
1 {} {0.660058282065 0.415165986558 0.35889194875} H33 63 1
1 {} {0.687741414942 0.399759845684 0.510476211238} H34 64 1
1 {} {0.541802113578 0.286956875225 0.417955240958} H35 65 1
1 {} {0.575431288043 0.361698691262 0.305491661824} H36 66 1
1 {} {0.541198627365 0.413813311157 0.586380691668} H37 67 1
1 {} {0.56139921211 0.295057337385 0.591725453161} H38 68 1
1 {} {0.620219085437 0.432050728702 0.681826996461} H39 69 1
1 {} {0.640720267504 0.354400354945 0.680252188725} H40 70 1
1 {} {0.643134737991 0.267178956766 0.303336971487} H41 71 1
1 {} {0.628055628554 0.218240948985 0.388785533323} 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
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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
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end