iterations/neb0_image02_iter69.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_image02
@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 {} {0.20519546009 0.528699638149 0.310120216657} C1 1 1
14 {} {0.258940037451 0.491559006684 0.267995188111} Si1 2 1
14 {} {0.158451763658 0.537269860063 0.229110020128} Si2 3 1
8 {} {0.271771196818 0.524870920001 0.170196187404} O1 4 1
8 {} {0.298685973053 0.511789338367 0.338856372645} O2 5 1
6 {} {0.257050665013 0.398306862133 0.261071173948} C2 6 1
6 {} {0.126841590056 0.457514050834 0.211099463921} C3 7 1
8 {} {0.182834902093 0.56322564741 0.134538009394} O3 8 1
8 {} {0.12300498451 0.598285840412 0.255899683888} O4 9 1
14 {} {0.350556854298 0.541219440719 0.344188325256} Si3 10 1
7 {} {0.385351282868 0.477718731207 0.385751688065} N1 11 1
14 {} {0.439740770266 0.476436459365 0.344503265107} Si4 12 1
14 {} {0.364893106613 0.423552515608 0.469230385508} Si5 13 1
7 {} {0.335822173061 0.461732697087 0.553783137035} N2 14 1
7 {} {0.461787156747 0.556295408794 0.350629419869} N3 15 1
1 {} {0.19354759496 0.500037432698 0.368470277986} H1 16 1
1 {} {0.212993286474 0.579713251368 0.333758261883} H2 17 1
1 {} {0.246040017209 0.544765853905 0.139371313094} H3 18 1
1 {} {0.251892841021 0.375683878908 0.327001202117} H4 19 1
1 {} {0.288784906015 0.379367857159 0.234392626509} H5 20 1
1 {} {0.230316273863 0.381431625743 0.216440435596} H6 21 1
1 {} {0.100273986242 0.463669269728 0.160993397299} H7 22 1
1 {} {0.111303262788 0.439780714956 0.273382576616} H8 23 1
1 {} {0.149285529776 0.417606377297 0.187559441119} H9 24 1
1 {} {0.164426627744 0.586054098622 0.0915392124618} H10 25 1
1 {} {0.094728702202 0.585959172193 0.281913768555} H11 26 1
1 {} {0.367024814817 0.561085178153 0.253796888232} H12 27 1
1 {} {0.349319540867 0.599847967625 0.405455390714} H13 28 1
1 {} {0.463748825354 0.423861471929 0.397577832823} H14 29 1
1 {} {0.44163996792 0.45895884916 0.247765666406} H15 30 1
1 {} {0.333438859633 0.374591122583 0.428253528033} H16 31 1
1 {} {0.404252164256 0.38980268014 0.507729450685} H17 32 1
1 {} {0.303969409822 0.477960500018 0.542935317629} H18 33 1
1 {} {0.351719398547 0.491828849868 0.597648412003} H19 34 1
1 {} {0.484652223397 0.570839694521 0.304697817996} H20 35 1
1 {} {0.467417454505 0.578543717872 0.411317795678} H21 36 1
6 {} {0.65521788826 0.637623669026 0.502912687319} C4 37 1
14 {} {0.615592540417 0.573227056331 0.455028686541} Si6 38 1
14 {} {0.652645083025 0.723896278749 0.457976661667} Si7 39 1
8 {} {0.613226421792 0.581524131505 0.345095956622} O5 40 1
8 {} {0.635284366686 0.498455396518 0.479298417287} O6 41 1
6 {} {0.558510025009 0.579273455749 0.504344189904} C5 42 1
6 {} {0.605186699903 0.774256162499 0.502651678881} C6 43 1
8 {} {0.648376601405 0.713095273048 0.347237826724} O7 44 1
8 {} {0.700168183801 0.764849294165 0.473275142785} O8 45 1
14 {} {0.645746653275 0.420764450152 0.451810227081} Si8 46 1
7 {} {0.600477954034 0.368231739612 0.46894035564} N4 47 1
14 {} {0.581535696914 0.319155079829 0.381862177968} Si9 48 1
14 {} {0.575535886931 0.365200229556 0.575346749997} Si10 49 1
7 {} {0.612328311337 0.384917207979 0.664837450146} N5 50 1
7 {} {0.615471743933 0.256898129072 0.344183846919} N6 51 1
1 {} {0.65116482651 0.638829281231 0.575982385622} H22 52 1
1 {} {0.689099701808 0.618283603712 0.490329746191} H23 53 1
1 {} {0.625491396478 0.624009754305 0.323596854435} H24 54 1
1 {} {0.558880200868 0.569545820351 0.576426020622} H25 55 1
1 {} {0.536390487869 0.542296628217 0.472752950621} H26 56 1
1 {} {0.544016163852 0.629357548734 0.493255504704} H27 57 1
1 {} {0.604327510228 0.824611218915 0.473224190752} H28 58 1
1 {} {0.607233813918 0.779758233931 0.575518672546} H29 59 1
1 {} {0.573153945813 0.750168924774 0.487484283207} H30 60 1
1 {} {0.65644651053 0.750323822968 0.309580608983} H31 61 1
1 {} {0.700704101736 0.800476552788 0.518475872512} H32 62 1
1 {} {0.657665177283 0.415644341948 0.353868008186} H33 63 1
1 {} {0.685199153219 0.400174369372 0.506151235189} H34 64 1
1 {} {0.539096399279 0.287328890083 0.413573609007} H35 65 1
1 {} {0.572759224844 0.3625507182 0.300763650567} H36 66 1
1 {} {0.538854449168 0.414211002874 0.581808942799} H37 67 1
1 {} {0.558966533586 0.295556356034 0.587499439786} H38 68 1
1 {} {0.61751835739 0.430593652626 0.677178792382} H39 69 1
1 {} {0.637404929263 0.355967946458 0.675448675565} H40 70 1
1 {} {0.640948379608 0.267895413851 0.298213288642} H41 71 1
1 {} {0.625348927459 0.218485329784 0.384900208647} 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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@Columns Subset
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