iterations/neb0_image03_iter49.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 {} {0.207978591303 0.528182596781 0.31388519089} C1 1 1
14 {} {0.261860578399 0.49082702075 0.272311460983} Si1 2 1
14 {} {0.161296857931 0.536637669442 0.233211301877} Si2 3 1
8 {} {0.27400526399 0.522593246799 0.173242071528} O1 4 1
8 {} {0.301699938659 0.511544295428 0.342560204837} O2 5 1
6 {} {0.259583505783 0.397579311864 0.265927651004} C2 6 1
6 {} {0.129537859062 0.457121826734 0.21532615623} C3 7 1
8 {} {0.185639777577 0.562663358234 0.138829480982} O3 8 1
8 {} {0.126073965902 0.59766528713 0.261080762219} O4 9 1
14 {} {0.353333309757 0.540667617283 0.34880413488} Si3 10 1
7 {} {0.387861082727 0.477642480354 0.3902140297} N1 11 1
14 {} {0.44190150541 0.475457219394 0.3476162726} Si4 12 1
14 {} {0.367582586475 0.423274414759 0.472974779711} Si5 13 1
7 {} {0.33815133666 0.460676563692 0.558374909337} N2 14 1
7 {} {0.462740997354 0.555951379536 0.351865357812} N3 15 1
1 {} {0.19628990895 0.499808382331 0.372576710795} H1 16 1
1 {} {0.215871347809 0.5790969008 0.33777404858} H2 17 1
1 {} {0.248874883635 0.544256728249 0.143489910439} H3 18 1
1 {} {0.254301922474 0.374445750779 0.33159054273} H4 19 1
1 {} {0.291262638975 0.37858554089 0.239058945405} H5 20 1
1 {} {0.232802886276 0.381011071972 0.220904378195} H6 21 1
1 {} {0.103069425393 0.463591794688 0.165217414869} H7 22 1
1 {} {0.113841588733 0.43965872579 0.277479584156} H8 23 1
1 {} {0.151698197726 0.416971257711 0.191826462055} H9 24 1
1 {} {0.167001232258 0.585813359419 0.0959667785921} H10 25 1
1 {} {0.0976002889331 0.585007703865 0.286394230638} H11 26 1
1 {} {0.369801856386 0.560935662272 0.259347936505} H12 27 1
1 {} {0.351973430794 0.599280381352 0.410150925848} H13 28 1
1 {} {0.466314064443 0.423803927446 0.400554518485} H14 29 1
1 {} {0.44393429847 0.457031312239 0.251257034608} H15 30 1
1 {} {0.336134198048 0.373999867687 0.432422320375} H16 31 1
1 {} {0.407100034447 0.388865462521 0.511945916698} H17 32 1
1 {} {0.30667062792 0.477285630578 0.546903745283} H18 33 1
1 {} {0.354150006244 0.49181108413 0.602156892891} H19 34 1
1 {} {0.487140755892 0.569553679804 0.308404643712} H20 35 1
1 {} {0.467533139957 0.578189255006 0.412071163501} H21 36 1
6 {} {0.653103627237 0.638192277344 0.498381753547} C4 37 1
14 {} {0.613469408376 0.574362452176 0.451448254291} Si6 38 1
14 {} {0.650273209819 0.724530078041 0.453231005255} Si7 39 1
8 {} {0.609547055027 0.582621860633 0.342238821708} O5 40 1
8 {} {0.633538835995 0.499442338557 0.475034631003} O6 41 1
6 {} {0.557007669581 0.579959932579 0.50249235028} C5 42 1
6 {} {0.602520575937 0.774882957363 0.498016490194} C6 43 1
8 {} {0.646768917806 0.713269291664 0.343041600793} O7 44 1
8 {} {0.697867653956 0.766484813221 0.469437052475} O8 45 1
14 {} {0.643333678162 0.421402801508 0.447460335483} Si8 46 1
7 {} {0.597943034205 0.369152855605 0.465254393526} N4 47 1
14 {} {0.578494474646 0.319742182176 0.376726814674} Si9 48 1
14 {} {0.572356003668 0.365120990132 0.56998204729} Si10 49 1
7 {} {0.609914134119 0.385121244384 0.659650818184} N5 50 1
7 {} {0.612434321334 0.257626276612 0.338283988599} N6 51 1
1 {} {0.648632869288 0.639373955065 0.571361095035} H22 52 1
1 {} {0.687232024473 0.619835661251 0.485886666705} H23 53 1
1 {} {0.622642963863 0.624114318163 0.319049129342} H24 54 1
1 {} {0.55693151287 0.571144969289 0.575042460399} H25 55 1
1 {} {0.535917490674 0.54149935723 0.471148248734} H26 56 1
1 {} {0.541794902055 0.629132268106 0.489920663022} H27 57 1
1 {} {0.601668994286 0.825427751842 0.468729364655} H28 58 1
1 {} {0.604635659069 0.780531799615 0.570998647945} H29 59 1
1 {} {0.570400753073 0.750774799114 0.483216763944} H30 60 1
1 {} {0.653943241932 0.750974638564 0.304693080019} H31 61 1
1 {} {0.697971073022 0.80123734555 0.514111978624} H32 62 1
1 {} {0.654672445986 0.416252320798 0.350529206687} H33 63 1
1 {} {0.682565616417 0.40098232837 0.502262337834} H34 64 1
1 {} {0.536406044911 0.288389821589 0.409908728678} H35 65 1
1 {} {0.570042195782 0.363043428918 0.29735024139} H36 66 1
1 {} {0.535634099254 0.414350509957 0.578923885672} H37 67 1
1 {} {0.556272693329 0.295704656948 0.58373314229} H38 68 1
1 {} {0.614419450701 0.432399292814 0.673137524052} H39 69 1
1 {} {0.634764230526 0.356020855825 0.671620077742} H40 70 1
1 {} {0.637523132924 0.268236007445 0.294130089317} H41 71 1
1 {} {0.622420051576 0.218476585689 0.379656523059} 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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@data
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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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