iterations/neb0_image03_iter4.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_image03
@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 {} {0.207669946066 0.528224656905 0.314034740697} C1 1 1
14 {} {0.261599463892 0.491252672462 0.272193698697} Si1 2 1
14 {} {0.160972972432 0.536739272825 0.233031919845} Si2 3 1
8 {} {0.274219907575 0.524438540541 0.17443015151} O1 4 1
8 {} {0.30158029509 0.511522665853 0.343183514659} O2 5 1
6 {} {0.259630401162 0.398072050712 0.26516645595} C2 6 1
6 {} {0.129436549126 0.457022471591 0.215274216339} C3 7 1
8 {} {0.185478640111 0.562540304206 0.138752322516} O3 8 1
8 {} {0.125626751054 0.597903438675 0.259913543582} O4 9 1
14 {} {0.353065290046 0.540463927864 0.348274093298} Si3 10 1
7 {} {0.387816934735 0.477534080955 0.389878689907} N1 11 1
14 {} {0.442228462242 0.475998170905 0.348986433235} Si4 12 1
14 {} {0.367420119111 0.423336582019 0.472679772878} Si5 13 1
7 {} {0.338308982164 0.461169041955 0.558095966179} N2 14 1
7 {} {0.464172352913 0.555675239847 0.355158721637} N3 15 1
1 {} {0.196060450429 0.499629495668 0.372515225879} H1 16 1
1 {} {0.215496345492 0.579059836145 0.338216538968} H2 17 1
1 {} {0.24866384983 0.544458361492 0.143685853072} H3 18 1
1 {} {0.254484005982 0.37511461482 0.331039950214} H4 19 1
1 {} {0.291363936638 0.379070289259 0.238383861057} H5 20 1
1 {} {0.232867327808 0.380964774303 0.220472110405} H6 21 1
1 {} {0.102919987713 0.463189198862 0.165228114723} H7 22 1
1 {} {0.113904284058 0.439255917631 0.277456293466} H8 23 1
1 {} {0.151849706962 0.417216235942 0.191652794983} H9 24 1
1 {} {0.166993347856 0.585647592423 0.0955319360534} H10 25 1
1 {} {0.0972508068872 0.585533263892 0.285998624019} H11 26 1
1 {} {0.369453426129 0.560419771481 0.258351151605} H12 27 1
1 {} {0.351928272418 0.599299062082 0.409315741421} H13 28 1
1 {} {0.466262333042 0.423582755457 0.401651166556} H14 29 1
1 {} {0.444352298603 0.458671687439 0.252253862068} H15 30 1
1 {} {0.33593875717 0.37417596063 0.432420895217} H16 31 1
1 {} {0.40688780027 0.389101363023 0.511989444478} H17 32 1
1 {} {0.306681883977 0.477635730187 0.547154940227} H18 33 1
1 {} {0.35431550168 0.491533668252 0.602099587522} H19 34 1
1 {} {0.487082864367 0.570652801391 0.309212351382} H20 35 1
1 {} {0.470019270812 0.577874049302 0.415115246759} H21 36 1
6 {} {0.652522905238 0.637568863059 0.498668920963} C4 37 1
14 {} {0.613044203046 0.57374216576 0.450760212452} Si6 38 1
14 {} {0.650178693207 0.724237582753 0.453828990785} Si7 39 1
8 {} {0.610740136096 0.582012391745 0.341079971846} O5 40 1
8 {} {0.632726438567 0.499010827992 0.475015581403} O6 41 1
6 {} {0.555954056165 0.579859362464 0.499875668243} C5 42 1
6 {} {0.60258799616 0.774683244016 0.498527050864} C6 43 1
8 {} {0.645855873604 0.713477087565 0.343332914009} O7 44 1
8 {} {0.697783622466 0.765573646292 0.469480556361} O8 45 1
14 {} {0.643334801089 0.421121320264 0.447137745639} Si8 46 1
7 {} {0.598011302192 0.368942363683 0.465265466005} N4 47 1
14 {} {0.578435905508 0.31971633513 0.37673432315} Si9 48 1
14 {} {0.573352297103 0.365635978071 0.571749124212} Si10 49 1
7 {} {0.608546278892 0.384398405863 0.658709368368} N5 50 1
7 {} {0.613490604964 0.257030704752 0.339470501151} N6 51 1
1 {} {0.648386540797 0.63912432898 0.571752458503} H22 52 1
1 {} {0.686580145317 0.618778648954 0.486214913943} H23 53 1
1 {} {0.623067189407 0.624398862799 0.319277990863} H24 54 1
1 {} {0.556111096518 0.569931371534 0.571931667117} H25 55 1
1 {} {0.533911851903 0.542938841205 0.468044379018} H26 56 1
1 {} {0.541511295193 0.629869963954 0.488960882532} H27 57 1
1 {} {0.601830817914 0.825106882538 0.469145457265} H28 58 1
1 {} {0.604641600483 0.780198880903 0.571463943734} H29 59 1
1 {} {0.570512914102 0.750508812619 0.483324820263} H30 60 1
1 {} {0.653888931569 0.750869006482 0.305387456595} H31 61 1
1 {} {0.698128893912 0.80062728716 0.514094631684} H32 62 1
1 {} {0.654888117817 0.416064319943 0.350384494122} H33 63 1
1 {} {0.682526978459 0.400741707241 0.501918299805} H34 64 1
1 {} {0.536684827093 0.287711053606 0.409606733211} H35 65 1
1 {} {0.570289899492 0.362586389877 0.297144573175} H36 66 1
1 {} {0.536157145677 0.415024573863 0.577932506055} H37 67 1
1 {} {0.556133573279 0.296218210222 0.583448640525} H38 68 1
1 {} {0.615129492439 0.432977049884 0.673643812741} H39 69 1
1 {} {0.635566174821 0.355280071055 0.67179221048} H40 70 1
1 {} {0.638116459475 0.268091640038 0.295201809333} H41 71 1
1 {} {0.623045272459 0.219265214215 0.380700112416} 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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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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