iterations/neb0_image07_iter59.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_image07
@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 {} {0.22145360192 0.525885760534 0.336459197061} C1 1 1
14 {} {0.274688361541 0.488371670314 0.294886286335} Si1 2 1
14 {} {0.175136627984 0.53443028073 0.256563836711} Si2 3 1
8 {} {0.28790141332 0.518125951285 0.195247491745} O1 4 1
8 {} {0.310947976242 0.513927748844 0.369797303521} O2 5 1
6 {} {0.274226453648 0.394949854198 0.28983509648} C2 6 1
6 {} {0.144164525415 0.454551626278 0.2386990853} C3 7 1
8 {} {0.199641213197 0.562187912416 0.163083688143} O3 8 1
8 {} {0.139493400834 0.594530247311 0.286080921573} O4 9 1
14 {} {0.362741093856 0.535645985425 0.36940410031} Si3 10 1
7 {} {0.394568482934 0.467551701242 0.402452331446} N1 11 1
14 {} {0.443434834831 0.468725710432 0.341464462025} Si4 12 1
14 {} {0.379979128136 0.418335210239 0.493976443768} Si5 13 1
7 {} {0.352618491315 0.457220533995 0.581452365252} N2 14 1
7 {} {0.445875935933 0.553122225373 0.314551918019} N3 15 1
1 {} {0.210735976997 0.497370408485 0.395627858434} H1 16 1
1 {} {0.230770794983 0.576203724942 0.360633795009} H2 17 1
1 {} {0.26340771026 0.541676748877 0.165584248905} H3 18 1
1 {} {0.268905560111 0.371705997238 0.355493330482} H4 19 1
1 {} {0.30598975035 0.375932100449 0.263117167467} H5 20 1
1 {} {0.24757470074 0.377863141031 0.244650008036} H6 21 1
1 {} {0.117708539849 0.460834319823 0.18883399451} H7 22 1
1 {} {0.128624297734 0.437587578386 0.301148521811} H8 23 1
1 {} {0.166288214708 0.414310037474 0.215694025843} H9 24 1
1 {} {0.180853511985 0.583760306617 0.119544009564} H10 25 1
1 {} {0.111463449947 0.580600183822 0.311639415834} H11 26 1
1 {} {0.377640655293 0.556432661866 0.279328471939} H12 27 1
1 {} {0.367845526944 0.594313397167 0.432213674504} H13 28 1
1 {} {0.48001479584 0.447027756212 0.40104876561} H14 29 1
1 {} {0.447696328039 0.422881852873 0.257930192603} H15 30 1
1 {} {0.348299681982 0.365578349715 0.463722505206} H16 31 1
1 {} {0.420446223337 0.386878761989 0.534858551119} H17 32 1
1 {} {0.321085470143 0.475103358663 0.572342293815} H18 33 1
1 {} {0.367863014239 0.488482456572 0.625496410095} H19 34 1
1 {} {0.476634235113 0.568706998826 0.316571945654} H20 35 1
1 {} {0.424628175573 0.590205658186 0.350287901521} H21 36 1
6 {} {0.653838038136 0.642618306749 0.475895762018} C4 37 1
14 {} {0.611150852086 0.578885275225 0.441561688603} Si6 38 1
14 {} {0.64035504659 0.728630828914 0.429351447838} Si7 39 1
8 {} {0.589585873165 0.589736509681 0.342612058547} O5 40 1
8 {} {0.630119130911 0.502543593549 0.452900274879} O6 41 1
6 {} {0.564252253701 0.580148758629 0.522284462171} C5 42 1
6 {} {0.589384750637 0.775693412568 0.474221207866} C6 43 1
8 {} {0.632598181203 0.717685987556 0.319460643641} O7 44 1
8 {} {0.685007758298 0.779615391096 0.439411131443} O8 45 1
14 {} {0.631493701866 0.423108678092 0.423955250095} Si8 46 1
7 {} {0.58411857488 0.373322150907 0.442038114648} N4 47 1
14 {} {0.563559856113 0.323008564784 0.35260646175} Si9 48 1
14 {} {0.560117293357 0.366957859547 0.549253251496} Si10 49 1
7 {} {0.595516537626 0.385901892357 0.634658138417} N5 50 1
7 {} {0.59809377193 0.259423972969 0.314309835387} N6 51 1
1 {} {0.646106214003 0.646289106134 0.547498762281} H22 52 1
1 {} {0.691358460548 0.638105158862 0.472380536114} H23 53 1
1 {} {0.60203970295 0.623182388785 0.303364392052} H24 54 1
1 {} {0.572984640373 0.597552181516 0.592271403538} H25 55 1
1 {} {0.55260616742 0.528797399162 0.522388374876} H26 56 1
1 {} {0.537548382359 0.610762059211 0.4946810677} H27 57 1
1 {} {0.587752253822 0.826559443016 0.444937188929} H28 58 1
1 {} {0.590507694054 0.782838252261 0.547163874416} H29 59 1
1 {} {0.556764649634 0.752582337554 0.459119465437} H30 60 1
1 {} {0.638694452091 0.753846537828 0.277615369067} H31 61 1
1 {} {0.684539545044 0.808967592902 0.491911909475} H32 62 1
1 {} {0.640372006943 0.416664278715 0.326713094531} H33 63 1
1 {} {0.669786647227 0.39865037732 0.478750073544} H34 64 1
1 {} {0.522140970029 0.289928754655 0.386303700315} H35 65 1
1 {} {0.555666918961 0.365402455514 0.273834212944} H36 66 1
1 {} {0.522731073927 0.416970818966 0.560860606827} H37 67 1
1 {} {0.542031885829 0.297989757636 0.559941332695} H38 68 1
1 {} {0.600583046301 0.434864741307 0.651940988655} H39 69 1
1 {} {0.622969017589 0.358199946621 0.649970214316} H40 70 1
1 {} {0.622687600643 0.270427992368 0.269927359561} H41 71 1
1 {} {0.607266730635 0.220421863077 0.353992663306} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end