iterations/neb0_image08_iter37.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_image08
@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 {} {0.222943888544 0.52545859949 0.338754427649} C1 1 1
14 {} {0.276564725773 0.488278083919 0.296857190502} Si1 2 1
14 {} {0.176453872982 0.533943230974 0.257861212189} Si2 3 1
8 {} {0.289302764556 0.520445116797 0.198616639058} O1 4 1
8 {} {0.315452177824 0.510325298802 0.368877564425} O2 5 1
6 {} {0.275032025373 0.395075720863 0.290351281736} C2 6 1
6 {} {0.144865230038 0.454270491447 0.240105868341} C3 7 1
8 {} {0.200959438681 0.560621589603 0.163963998701} O3 8 1
8 {} {0.141003787431 0.594525636513 0.285588564211} O4 9 1
14 {} {0.367262705238 0.537727758368 0.371829459541} Si3 10 1
7 {} {0.399363609904 0.471326565228 0.412284125758} N1 11 1
14 {} {0.449179506961 0.468004448282 0.354959206316} Si4 12 1
14 {} {0.381678467918 0.419423371285 0.498959680171} Si5 13 1
7 {} {0.353151583662 0.457876376282 0.584708857604} N2 14 1
7 {} {0.452262108703 0.560170862592 0.335336185073} N3 15 1
1 {} {0.211461638754 0.496851915599 0.397315419186} H1 16 1
1 {} {0.231135613852 0.576247856073 0.362777119321} H2 17 1
1 {} {0.264099252024 0.541637974117 0.168140419098} H3 18 1
1 {} {0.269780870258 0.371906566668 0.355970346322} H4 19 1
1 {} {0.306695655449 0.375888537544 0.263626705958} H5 20 1
1 {} {0.248256072522 0.378237545009 0.245562626584} H6 21 1
1 {} {0.118336166557 0.460627580599 0.190137534987} H7 22 1
1 {} {0.129257740215 0.436761124106 0.302404141839} H8 23 1
1 {} {0.16708871624 0.414181516193 0.216655465002} H9 24 1
1 {} {0.182143985603 0.582992544162 0.12055060898} H10 25 1
1 {} {0.112599268361 0.581976266655 0.311374632424} H11 26 1
1 {} {0.383249178806 0.557137890273 0.282202316038} H12 27 1
1 {} {0.367693892522 0.596348062286 0.434417671219} H13 28 1
1 {} {0.481084434406 0.430722527694 0.418162748551} H14 29 1
1 {} {0.456529806495 0.44111746118 0.264662843674} H15 30 1
1 {} {0.350391794269 0.369142919602 0.458841005206} H16 31 1
1 {} {0.422319694631 0.386260141287 0.536604455726} H17 32 1
1 {} {0.321851425183 0.47510185076 0.572486743446} H18 33 1
1 {} {0.369246572341 0.489039943696 0.627515255924} H19 34 1
1 {} {0.490641765833 0.563637672958 0.322132394502} H20 35 1
1 {} {0.444285054612 0.582765359198 0.396627911506} H21 36 1
6 {} {0.645508250778 0.643227883773 0.473986337423} C4 37 1
14 {} {0.606968274829 0.580154368253 0.435493584167} Si6 38 1
14 {} {0.636417101817 0.72859470393 0.428029175555} Si7 39 1
8 {} {0.592215982869 0.586948027289 0.327798651636} O5 40 1
8 {} {0.621145548711 0.501478549565 0.449603333776} O6 41 1
6 {} {0.557052310653 0.586859774711 0.506113457245} C5 42 1
6 {} {0.587461599813 0.777107851256 0.473335729922} C6 43 1
8 {} {0.631248764648 0.716173846658 0.318024147425} O7 44 1
8 {} {0.683271284819 0.771574928181 0.443054234936} O8 45 1
14 {} {0.628657361289 0.423030587558 0.4228545936} Si8 46 1
7 {} {0.582581445396 0.371558504806 0.440133950144} N4 47 1
14 {} {0.563220915617 0.322290702514 0.352455337877} Si9 48 1
14 {} {0.558246764933 0.368065407423 0.547984188701} Si10 49 1
7 {} {0.593928569375 0.386749831607 0.632982148902} N5 50 1
7 {} {0.597714897322 0.259270550607 0.313605471885} N6 51 1
1 {} {0.635447567823 0.64223581257 0.545237948182} H22 52 1
1 {} {0.68010389754 0.62699421924 0.463879900383} H23 53 1
1 {} {0.60531119792 0.625473824091 0.296261643047} H24 54 1
1 {} {0.554982600459 0.584593770905 0.580317913979} H25 55 1
1 {} {0.55105303119 0.5321942987 0.479541778986} H26 56 1
1 {} {0.533189793232 0.624604555889 0.47619968057} H27 57 1
1 {} {0.586557017134 0.827652035329 0.443878014038} H28 58 1
1 {} {0.589346805718 0.783065756788 0.546251815086} H29 59 1
1 {} {0.555186575761 0.753429611796 0.458212781033} H30 60 1
1 {} {0.638326730511 0.753582654937 0.279401864127} H31 61 1
1 {} {0.683004932125 0.80500922474 0.48960635933} H32 62 1
1 {} {0.639507108077 0.418496375913 0.324922076558} H33 63 1
1 {} {0.66775541228 0.402859269951 0.477501748033} H34 64 1
1 {} {0.521303204755 0.290409268708 0.385030242525} H35 65 1
1 {} {0.554813598679 0.365557819915 0.272712323877} H36 66 1
1 {} {0.521584221158 0.417749168698 0.557738044849} H37 67 1
1 {} {0.540703397584 0.298419750508 0.558774235046} H38 68 1
1 {} {0.599555877175 0.435462418153 0.649175612963} H39 69 1
1 {} {0.620931963201 0.357905431372 0.647893416393} H40 70 1
1 {} {0.622416702385 0.270825028957 0.269966684161} H41 71 1
1 {} {0.607332655284 0.221640722521 0.354627053334} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end