iterations/neb0_image02_iter44.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 {} {0.205129952127 0.528991019448 0.309621170536} C1 1 1
14 {} {0.258968289943 0.491694982336 0.268302283595} Si1 2 1
14 {} {0.158326099619 0.537146013462 0.228896063996} Si2 3 1
8 {} {0.271463963888 0.523835574288 0.169862021378} O1 4 1
8 {} {0.299301061435 0.511916378376 0.338674076716} O2 5 1
6 {} {0.256994181914 0.398545758386 0.261488790965} C2 6 1
6 {} {0.126756442691 0.457441406288 0.211234082945} C3 7 1
8 {} {0.182602200061 0.562621329362 0.134311350491} O3 8 1
8 {} {0.123136277371 0.598204691588 0.256708480983} O4 9 1
14 {} {0.350643230064 0.541188307349 0.344430951978} Si3 10 1
7 {} {0.385453378687 0.47835949629 0.386031433592} N1 11 1
14 {} {0.439594647693 0.476017729367 0.344226922778} Si4 12 1
14 {} {0.36517709411 0.423965829125 0.468852433706} Si5 13 1
7 {} {0.335604375112 0.461197403636 0.554129836192} N2 14 1
7 {} {0.461588398435 0.555678952057 0.35023459051} N3 15 1
1 {} {0.19355198978 0.50033422155 0.368036965078} H1 16 1
1 {} {0.213166487318 0.579818784312 0.333486161121} H2 17 1
1 {} {0.246336849144 0.544928838107 0.139089780269} H3 18 1
1 {} {0.251768695136 0.375070685667 0.326944089622} H4 19 1
1 {} {0.288669817711 0.379283667878 0.234838147975} H5 20 1
1 {} {0.230235231074 0.381705948099 0.216608412142} H6 21 1
1 {} {0.100345522527 0.463948016709 0.160967252115} H7 22 1
1 {} {0.111094589912 0.439827283429 0.273374791965} H8 23 1
1 {} {0.149153551543 0.417584537137 0.187639163169} H9 24 1
1 {} {0.164074954325 0.586258463057 0.0915786512223} H10 25 1
1 {} {0.0946809575376 0.585657998184 0.282408027761} H11 26 1
1 {} {0.367044524308 0.561246394538 0.254909471585} H12 27 1
1 {} {0.349417693826 0.599796977559 0.405348120316} H13 28 1
1 {} {0.463578908978 0.423718113643 0.396771892299} H14 29 1
1 {} {0.441692073228 0.458574937135 0.247778044383} H15 30 1
1 {} {0.333790298431 0.374852923649 0.428167189395} H16 31 1
1 {} {0.404626502807 0.389471883972 0.507718901807} H17 32 1
1 {} {0.304078569634 0.477720238803 0.542561352953} H18 33 1
1 {} {0.351358995742 0.492251250935 0.597767244528} H19 34 1
1 {} {0.484776526725 0.570752073943 0.304894538656} H20 35 1
1 {} {0.467042688577 0.578419090596 0.409764307812} H21 36 1
6 {} {0.655220879145 0.637323749678 0.50257872055} C4 37 1
14 {} {0.615694178147 0.573318259263 0.455523322429} Si6 38 1
14 {} {0.652618090186 0.723930891174 0.457877122657} Si7 39 1
8 {} {0.612555620946 0.581842021918 0.345885227777} O5 40 1
8 {} {0.635800040392 0.498803923544 0.479283389338} O6 41 1
6 {} {0.558777680064 0.579398587206 0.50549042685} C5 42 1
6 {} {0.605096613863 0.774504689999 0.502877578429} C6 43 1
8 {} {0.648385744246 0.712963309013 0.347332766193} O7 44 1
8 {} {0.700116576836 0.765767151651 0.472922555806} O8 45 1
14 {} {0.646078653466 0.420835365928 0.451709643109} Si8 46 1
7 {} {0.600844663275 0.368415904098 0.469226981057} N4 47 1
14 {} {0.581367666663 0.31933297998 0.380848537056} Si9 48 1
14 {} {0.575835134775 0.364817169362 0.574934356021} Si10 49 1
7 {} {0.611552958366 0.384074929941 0.661937116882} N5 50 1
7 {} {0.615580145985 0.256334578329 0.342430072699} N6 51 1
1 {} {0.6511886172 0.63868799305 0.575644919926} H22 52 1
1 {} {0.689390125289 0.6190794461 0.489940817525} H23 53 1
1 {} {0.625403801373 0.623707381972 0.323479984649} H24 54 1
1 {} {0.55845494319 0.57002493257 0.577756844599} H25 55 1
1 {} {0.537192356331 0.541944470927 0.473562804457} H26 56 1
1 {} {0.544054292346 0.629016959845 0.493551846295} H27 57 1
1 {} {0.604350993895 0.824840518605 0.473142143919} H28 58 1
1 {} {0.607109130204 0.780137139475 0.575847551815} H29 59 1
1 {} {0.573003763369 0.75041259111 0.487735284171} H30 60 1
1 {} {0.656548093627 0.750294669786 0.309271550528} H31 61 1
1 {} {0.70059658473 0.800345455548 0.517980639153} H32 62 1
1 {} {0.657443957722 0.415703813238 0.354541900395} H33 63 1
1 {} {0.685303087632 0.400478977805 0.506515367153} H34 64 1
1 {} {0.539344654971 0.288012466645 0.413806179198} H35 65 1
1 {} {0.572958621769 0.362471585813 0.301316253726} H36 66 1
1 {} {0.5385060216 0.413833150032 0.58288743961} H37 67 1
1 {} {0.559087502273 0.295068623245 0.587832919793} H38 68 1
1 {} {0.617395769943 0.432634913957 0.677691971155} H39 69 1
1 {} {0.638183538016 0.354980991241 0.676408151905} H40 70 1
1 {} {0.640292198731 0.267544129426 0.298644007575} H41 71 1
1 {} {0.625120155213 0.218391956386 0.383734776836} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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