iterations/neb0_image03_iter41.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 {} {0.215126200355 0.529032547338 0.312576820622} C1 1 1
14 {} {0.264565509658 0.481970060329 0.280927812459} Si1 2 1
14 {} {0.170446714682 0.53147752427 0.232201744155} Si2 3 1
8 {} {0.264470433378 0.470857881614 0.149688322993} O1 4 1
8 {} {0.312018296296 0.510483877073 0.325096903853} O2 5 1
6 {} {0.258791115356 0.391117653351 0.284830516091} C2 6 1
6 {} {0.131710448172 0.458569302015 0.217421079778} C3 7 1
8 {} {0.193537391141 0.564962475929 0.140802353518} O3 8 1
8 {} {0.140098179168 0.587358361159 0.29543174678} O4 9 1
14 {} {0.360894406314 0.549299076778 0.369212615121} Si3 10 1
7 {} {0.390435331597 0.481090293645 0.404400899431} N1 11 1
14 {} {0.429250024212 0.455302826148 0.306132488623} Si4 12 1
14 {} {0.372893648588 0.4194425052 0.482273361833} Si5 13 1
7 {} {0.335173532558 0.447099649258 0.566764058452} N2 14 1
7 {} {0.418434666414 0.554842895616 0.262687439698} N3 15 1
1 {} {0.202585592105 0.502027980222 0.370007496424} H1 16 1
1 {} {0.227917536103 0.581178314207 0.324730147248} H2 17 1
1 {} {0.255537330819 0.543711813738 0.133452150881} H3 18 1
1 {} {0.251664582402 0.356224510009 0.339003332961} H4 19 1
1 {} {0.288610694377 0.36467759973 0.260681682273} H5 20 1
1 {} {0.232449843095 0.38348422906 0.235030696653} H6 21 1
1 {} {0.106934758089 0.475431233883 0.165392541784} H7 22 1
1 {} {0.112428944963 0.449595806521 0.281384421334} H8 23 1
1 {} {0.149499320155 0.411263078448 0.19819337073} H9 24 1
1 {} {0.167582681903 0.588404182127 0.112098792444} H10 25 1
1 {} {0.106927666115 0.572239072563 0.298360498906} H11 26 1
1 {} {0.377734600264 0.571872871597 0.29454781626} H12 27 1
1 {} {0.355001496836 0.597779319862 0.427529517348} H13 28 1
1 {} {0.467822802389 0.431515458013 0.375220505812} H14 29 1
1 {} {0.437004081637 0.419695315022 0.22951400953} H15 30 1
1 {} {0.343962408645 0.373174323911 0.432958510964} H16 31 1
1 {} {0.413506950701 0.38212065746 0.50861478964} H17 32 1
1 {} {0.307000110992 0.470918590672 0.544383972565} H18 33 1
1 {} {0.348383698491 0.498835458745 0.602409963374} H19 34 1
1 {} {0.488881161676 0.54545686409 0.303647519658} H20 35 1
1 {} {0.405540321858 0.584873156122 0.318628164826} H21 36 1
6 {} {0.66306662896 0.651557366243 0.488526879342} C4 37 1
14 {} {0.62609470302 0.588528292376 0.466182028721} Si6 38 1
14 {} {0.653500258208 0.732643336684 0.439916708395} Si7 39 1
8 {} {0.57550101138 0.598228296984 0.358814675229} O5 40 1
8 {} {0.654846505281 0.514562789364 0.474829574203} O6 41 1
6 {} {0.587942276085 0.585736295654 0.581940436187} C5 42 1
6 {} {0.601317214675 0.781286094102 0.488356059556} C6 43 1
8 {} {0.674840524798 0.705390271844 0.329509134962} O7 44 1
8 {} {0.69551070535 0.786237050542 0.466003658093} O8 45 1
14 {} {0.641685184229 0.428859485557 0.458274361694} Si8 46 1
7 {} {0.596057057189 0.373485165165 0.466765834612} N4 47 1
14 {} {0.577436471555 0.319916915813 0.378455017917} Si9 48 1
14 {} {0.554446131783 0.355659647022 0.540781991383} Si10 49 1
7 {} {0.6267643822 0.393600644825 0.662091513921} N5 50 1
7 {} {0.58906261004 0.265253278137 0.306975082132} N6 51 1
1 {} {0.652565702222 0.643461668983 0.560034237145} H22 52 1
1 {} {0.698815057504 0.648233724908 0.475407818681} H23 53 1
1 {} {0.612614036948 0.618743109023 0.308409076891} H24 54 1
1 {} {0.571004129878 0.602163238395 0.660383471535} H25 55 1
1 {} {0.601781956758 0.506705887941 0.548727407298} H26 56 1
1 {} {0.549892420763 0.612034800065 0.51368090653} H27 57 1
1 {} {0.595983272096 0.831840332716 0.455950723717} H28 58 1
1 {} {0.601292791324 0.789697057578 0.563737367335} H29 59 1
1 {} {0.566781659389 0.760527957512 0.481536827016} H30 60 1
1 {} {0.654526643624 0.755557706615 0.282108259145} H31 61 1
1 {} {0.692901395563 0.813954828675 0.509447885319} H32 62 1
1 {} {0.647885577654 0.42280934733 0.352235514636} H33 63 1
1 {} {0.683591953812 0.408793793755 0.511303418407} H34 64 1
1 {} {0.529358648659 0.306491061204 0.410285746085} H35 65 1
1 {} {0.562290480723 0.371303022255 0.300927054923} H36 66 1
1 {} {0.52053238409 0.400890626727 0.60481722563} H37 67 1
1 {} {0.559469978422 0.278124664735 0.589414136349} H38 68 1
1 {} {0.599992600415 0.425049018437 0.658627379393} H39 69 1
1 {} {0.620992871224 0.373758780814 0.672728708775} H40 70 1
1 {} {0.619263887169 0.273043263843 0.267782657971} H41 71 1
1 {} {0.603248329248 0.20578221638 0.348599155061} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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