iterations/neb0_image05_iter56.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_image05
@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 {} {0.214150941725 0.527079578983 0.323529821989} C1 1 1
14 {} {0.268136852114 0.489724500212 0.282725185437} Si1 2 1
14 {} {0.167496501191 0.535185816658 0.243232366392} Si2 3 1
8 {} {0.28046438887 0.520418844063 0.18334278655} O1 4 1
8 {} {0.306560909776 0.511504063584 0.353798356343} O2 5 1
6 {} {0.265944723618 0.396360543889 0.276216179094} C2 6 1
6 {} {0.135958319824 0.455525979742 0.225453752835} C3 7 1
8 {} {0.19151407354 0.56219566269 0.148812869507} O3 8 1
8 {} {0.131885938788 0.595694102893 0.272244047615} O4 9 1
14 {} {0.358549919565 0.539629611214 0.357940116706} Si3 10 1
7 {} {0.391919908453 0.47442425168 0.398280117919} N1 11 1
14 {} {0.444693160061 0.472898458387 0.349522410928} Si4 12 1
14 {} {0.373285272756 0.421368032084 0.482275730966} Si5 13 1
7 {} {0.344595123975 0.459584404015 0.568736968971} N2 14 1
7 {} {0.457880957215 0.556798309386 0.3408973482} N3 15 1
1 {} {0.202705720943 0.49885080287 0.382284940673} H1 16 1
1 {} {0.222377586977 0.57787098976 0.347306973546} H2 17 1
1 {} {0.255539886537 0.542914908616 0.153237943738} H3 18 1
1 {} {0.260556847379 0.372960330147 0.341799701797} H4 19 1
1 {} {0.297627320832 0.377014901694 0.249335882281} H5 20 1
1 {} {0.2392093605 0.379798983297 0.231180167236} H6 21 1
1 {} {0.10953258421 0.462195656366 0.175611740038} H7 22 1
1 {} {0.120356753721 0.438435060543 0.287733662603} H8 23 1
1 {} {0.157943363783 0.415212019923 0.202092903217} H9 24 1
1 {} {0.172728835957 0.584923771882 0.10625066803} H10 25 1
1 {} {0.103670835891 0.582400276439 0.297714820952} H11 26 1
1 {} {0.374612526951 0.559293868642 0.26893664641} H12 27 1
1 {} {0.35846882439 0.597803699493 0.420699474808} H13 28 1
1 {} {0.472827595943 0.429594018807 0.405332587707} H14 29 1
1 {} {0.44721237323 0.44580708851 0.254922806632} H15 30 1
1 {} {0.34192468399 0.371611257978 0.444603574999} H16 31 1
1 {} {0.413232775173 0.387927748897 0.522073224738} H17 32 1
1 {} {0.312819522941 0.476337640865 0.557525310353} H18 33 1
1 {} {0.360187839843 0.490729978715 0.612399480392} H19 34 1
1 {} {0.488596004731 0.565559580554 0.313482033048} H20 35 1
1 {} {0.455491320394 0.581884168886 0.398423462286} H21 36 1
6 {} {0.651379073572 0.640338578563 0.488174388365} C4 37 1
14 {} {0.611151663834 0.577181423293 0.446036959546} Si6 38 1
14 {} {0.645087437173 0.726718181379 0.442776614579} Si7 39 1
8 {} {0.600631695826 0.585513779884 0.339240058321} O5 40 1
8 {} {0.629807969744 0.500527666367 0.465634839647} O6 41 1
6 {} {0.55785654306 0.581069832584 0.507865849891} C5 42 1
6 {} {0.596661809503 0.775896706335 0.487709448987} C6 43 1
8 {} {0.639874003474 0.715118687051 0.332512211594} O7 44 1
8 {} {0.692019069806 0.76997948458 0.456613675713} O8 45 1
14 {} {0.637723997614 0.422093676743 0.436361087193} Si8 46 1
7 {} {0.592011462755 0.37150983651 0.456011903459} N4 47 1
14 {} {0.571506709503 0.321074952219 0.364428360889} Si9 48 1
14 {} {0.567069316745 0.365627320231 0.561046726791} Si10 49 1
7 {} {0.603008936293 0.386180993514 0.648268842308} N5 50 1
7 {} {0.605892862381 0.258135055018 0.328220582421} N6 51 1
1 {} {0.645508949149 0.641792269799 0.561045597829} H22 52 1
1 {} {0.686287264546 0.6252084716 0.477521481836} H23 53 1
1 {} {0.614409722876 0.623996153711 0.311220177091} H24 54 1
1 {} {0.559467249035 0.579360352445 0.580832072307} H25 55 1
1 {} {0.540677986242 0.536543979846 0.4829191789} H26 56 1
1 {} {0.538113621157 0.626516380859 0.487860239379} H27 57 1
1 {} {0.595541149659 0.826493120918 0.458417296509} H28 58 1
1 {} {0.598518087095 0.781925296772 0.560712302599} H29 59 1
1 {} {0.564386160164 0.752004734049 0.472825926157} H30 60 1
1 {} {0.647529476736 0.751990078504 0.293238680902} H31 61 1
1 {} {0.692248571588 0.803611729415 0.503862198563} H32 62 1
1 {} {0.648458815816 0.417325238794 0.340878903126} H33 63 1
1 {} {0.67677152953 0.401339049701 0.492107332416} H34 64 1
1 {} {0.530267263159 0.2893324319 0.399901774896} H35 65 1
1 {} {0.56388715127 0.363969492872 0.287400507411} H36 66 1
1 {} {0.529284564428 0.415488148189 0.569306195545} H37 67 1
1 {} {0.550044528278 0.297135881362 0.572695786565} H38 68 1
1 {} {0.608113144605 0.433675344883 0.663384099266} H39 69 1
1 {} {0.628951559234 0.356831214877 0.661481247965} H40 70 1
1 {} {0.631199005785 0.269127965887 0.283255049364} H41 71 1
1 {} {0.615669876406 0.219150480548 0.368084509671} 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