iterations/neb0_image01_iter72.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 {} {0.20254599786 0.529125291092 0.30608860964} C1 1 1
14 {} {0.256321763461 0.492247406662 0.263945169366} Si1 2 1
14 {} {0.15595330335 0.537782850234 0.225027773178} Si2 3 1
8 {} {0.26923398671 0.526294302846 0.166706271446} O1 4 1
8 {} {0.29607596037 0.512696155415 0.335604897955} O2 5 1
6 {} {0.254567442823 0.399059483955 0.256638628055} C2 6 1
6 {} {0.12427173 0.457904988493 0.206778555451} C3 7 1
8 {} {0.18036802632 0.563808508905 0.130675324147} O3 8 1
8 {} {0.119966455969 0.598925589001 0.250832987585} O4 9 1
14 {} {0.347802182759 0.541739759265 0.339795437783} Si3 10 1
7 {} {0.382428952233 0.478000462789 0.381487795889} N1 11 1
14 {} {0.437036784325 0.476991873318 0.340511681129} Si4 12 1
14 {} {0.362087980393 0.423854436452 0.464933996246} Si5 13 1
7 {} {0.333363612093 0.462462705004 0.549580306418} N2 14 1
7 {} {0.458944990972 0.557160218113 0.346018268364} N3 15 1
1 {} {0.190905104256 0.500183608028 0.364321712579} H1 16 1
1 {} {0.210265053305 0.580112496835 0.330191256448} H2 17 1
1 {} {0.243425604482 0.545347497747 0.135348342079} H3 18 1
1 {} {0.249483276001 0.376472829975 0.32255045583} H4 19 1
1 {} {0.286310162637 0.380275458477 0.229934513387} H5 20 1
1 {} {0.227823468885 0.382095268128 0.212142457556} H6 21 1
1 {} {0.0976260307581 0.463852314912 0.156689270225} H7 22 1
1 {} {0.108872586078 0.43997116955 0.269151507556} H8 23 1
1 {} {0.146989782296 0.418258750018 0.183233805492} H9 24 1
1 {} {0.161996213898 0.586388250865 0.0872408041305} H10 25 1
1 {} {0.0921821085656 0.587077411172 0.277231402405} H11 26 1
1 {} {0.364218005698 0.561219492781 0.249547622787} H12 27 1
1 {} {0.346841885401 0.600437344373 0.401150528463} H13 28 1
1 {} {0.461143498807 0.424862028464 0.393623661703} H14 29 1
1 {} {0.439250490832 0.459534005285 0.243061140283} H15 30 1
1 {} {0.330759359082 0.3753087606 0.424491506935} H16 31 1
1 {} {0.40149824222 0.390313162127 0.503651357735} H17 32 1
1 {} {0.301543097046 0.478911138676 0.539183293729} H18 33 1
1 {} {0.349391326931 0.492221245421 0.593731610621} H19 34 1
1 {} {0.481752294439 0.571525251541 0.300589368479} H20 35 1
1 {} {0.464603966349 0.578945205435 0.407617876211} H21 36 1
6 {} {0.6576894484 0.636419367899 0.506941171479} C4 37 1
14 {} {0.618065259815 0.572749004415 0.458708136293} Si6 38 1
14 {} {0.655255003537 0.722913635805 0.462168141924} Si7 39 1
8 {} {0.615863371523 0.581238620581 0.349068175024} O5 40 1
8 {} {0.637561019608 0.497584887934 0.483126059868} O6 41 1
6 {} {0.561179078309 0.579018805355 0.507893658612} C5 42 1
6 {} {0.607833180859 0.773613388132 0.507279579826} C6 43 1
8 {} {0.650160980838 0.712696172636 0.351897026661} O7 44 1
8 {} {0.703004166583 0.763567596989 0.478087559555} O8 45 1
14 {} {0.648353649802 0.419833694234 0.454913322903} Si8 46 1
7 {} {0.603191728827 0.368010373423 0.474241254464} N4 47 1
14 {} {0.583694551423 0.318342542763 0.385332268032} Si9 48 1
14 {} {0.578350197194 0.364932024443 0.578957389483} Si10 49 1
7 {} {0.614111991321 0.383732242308 0.667008618878} N5 50 1
7 {} {0.618645439233 0.255821764939 0.34808398248} N6 51 1
1 {} {0.653441130334 0.637893740971 0.580031507985} H22 52 1
1 {} {0.691683569979 0.617174710713 0.495076844757} H23 53 1
1 {} {0.62825091015 0.623647503646 0.327502492046} H24 54 1
1 {} {0.561645064276 0.568825209453 0.579934777151} H25 55 1
1 {} {0.539136554829 0.542181116164 0.475788141453} H26 56 1
1 {} {0.546846139789 0.629087732285 0.497276157168} H27 57 1
1 {} {0.607102676232 0.823972046611 0.477290393873} H28 58 1
1 {} {0.609679231796 0.779149640383 0.580449531021} H29 59 1
1 {} {0.575817605925 0.749160134144 0.491296244983} H30 60 1
1 {} {0.658807749797 0.749890290483 0.313870655437} H31 61 1
1 {} {0.703392099397 0.799430360164 0.522331284056} H32 62 1
1 {} {0.660018819128 0.415091276039 0.358426102922} H33 63 1
1 {} {0.687510854523 0.399959613 0.509950690944} H34 64 1
1 {} {0.541967274766 0.286372751216 0.41788198254} H35 65 1
1 {} {0.575489981199 0.361615228387 0.305447225434} H36 66 1
1 {} {0.541523760477 0.41470547972 0.586160048977} H37 67 1
1 {} {0.561121112679 0.295698031582 0.592199679985} H38 68 1
1 {} {0.620412714821 0.431700299104 0.682465375798} H39 69 1
1 {} {0.640721797452 0.354250366957 0.680000155367} H40 70 1
1 {} {0.643800930023 0.267173968847 0.303640717296} H41 71 1
1 {} {0.628498070185 0.218482552787 0.389772483239} 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
@Columns AsymmetricBond
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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end