iterations/neb0_image04_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_image04
@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 {} {0.21072650027 0.527801624404 0.318448884429} C1 1 1
14 {} {0.264434502461 0.490391255765 0.276864681555} Si1 2 1
14 {} {0.164098420696 0.536094060501 0.237667894318} Si2 3 1
8 {} {0.276693472364 0.521924849779 0.178000284898} O1 4 1
8 {} {0.304368124676 0.511412720304 0.34748672205} O2 5 1
6 {} {0.262544451049 0.397267193957 0.270366383165} C2 6 1
6 {} {0.132419164422 0.456490990814 0.220218050889} C3 7 1
8 {} {0.188389238095 0.56222356943 0.143413295884} O3 8 1
8 {} {0.128752956429 0.596700311285 0.265839479607} O4 9 1
14 {} {0.355829829378 0.540307729948 0.353339939079} Si3 10 1
7 {} {0.390158857555 0.47690619801 0.39479205649} N1 11 1
14 {} {0.443619704837 0.47444984804 0.350488012097} Si4 12 1
14 {} {0.370300839942 0.422628327051 0.477859157932} Si5 13 1
7 {} {0.340999947133 0.460303885765 0.563160938992} N2 14 1
7 {} {0.462459808137 0.556250202516 0.351780197945} N3 15 1
1 {} {0.199097038436 0.499196685064 0.376881915828} H1 16 1
1 {} {0.218789261666 0.578616269776 0.342397327678} H2 17 1
1 {} {0.251636846317 0.5438952176 0.147866993054} H3 18 1
1 {} {0.257279319189 0.373924129518 0.335863138038} H4 19 1
1 {} {0.294202229446 0.377998317739 0.243705382118} H5 20 1
1 {} {0.235776389584 0.380492482 0.225495872614} H6 21 1
1 {} {0.105946498871 0.463018131814 0.170116323412} H7 22 1
1 {} {0.116770862957 0.43903381921 0.282499732328} H8 23 1
1 {} {0.154643366927 0.416431897575 0.196666137035} H9 24 1
1 {} {0.16971379048 0.58538824363 0.100447284519} H10 25 1
1 {} {0.10023367972 0.584175671688 0.29136437303} H11 26 1
1 {} {0.372369475772 0.560153585729 0.263911864841} H12 27 1
1 {} {0.354864315357 0.598847887169 0.414493420478} H13 28 1
1 {} {0.469164173285 0.424433468571 0.405014001069} H14 29 1
1 {} {0.446597304917 0.455349720374 0.254987332656} H15 30 1
1 {} {0.338960890644 0.373458790704 0.437178170383} H16 31 1
1 {} {0.410004174877 0.388429762498 0.516388389823} H17 32 1
1 {} {0.309473963132 0.476886595796 0.551767717944} H18 33 1
1 {} {0.35689624261 0.491140968232 0.606829223031} H19 34 1
1 {} {0.489340981147 0.56821195307 0.312592852685} H20 35 1
1 {} {0.467017767498 0.57811257064 0.412267019079} H21 36 1
6 {} {0.650755326195 0.638839257275 0.493695835514} C4 37 1
14 {} {0.611547331231 0.575039592802 0.447879960488} Si6 38 1
14 {} {0.647408861927 0.725154695988 0.448529175569} Si7 39 1
8 {} {0.60618658472 0.583297798242 0.338261902592} O5 40 1
8 {} {0.630936305898 0.499877933071 0.47061254868} O6 41 1
6 {} {0.556002615553 0.581186033954 0.501514418321} C5 42 1
6 {} {0.599623839987 0.775480989934 0.493355433319} C6 43 1
8 {} {0.643781483891 0.713743727309 0.338076105985} O7 44 1
8 {} {0.694705234782 0.7671128547 0.464303259548} O8 45 1
14 {} {0.640612811898 0.421687819022 0.442855610031} Si8 46 1
7 {} {0.595001768787 0.369885267495 0.460713453823} N4 47 1
14 {} {0.575499153457 0.320494838791 0.371795852432} Si9 48 1
14 {} {0.570314567675 0.36600915142 0.567006924116} Si10 49 1
7 {} {0.605590379737 0.384885142395 0.654018040189} N5 50 1
7 {} {0.610307881182 0.257724367281 0.334093274761} N6 51 1
1 {} {0.645906481178 0.639774540389 0.566574341872} H22 52 1
1 {} {0.684877882712 0.62069183918 0.481393987507} H23 53 1
1 {} {0.619620652007 0.624367242115 0.314646246119} H24 54 1
1 {} {0.555194110939 0.572629073029 0.57392999579} H25 55 1
1 {} {0.536817846341 0.540849139943 0.469796792738} H26 56 1
1 {} {0.539808855336 0.629300781324 0.486558309348} H27 57 1
1 {} {0.598834861906 0.825968188319 0.463960909161} H28 58 1
1 {} {0.601697350333 0.781052863033 0.566373379465} H29 59 1
1 {} {0.567428164546 0.751546737463 0.47851611229} H30 60 1
1 {} {0.651034783311 0.751418877123 0.300016552987} H31 61 1
1 {} {0.695161930888 0.801598726467 0.509392564701} H32 62 1
1 {} {0.651961773836 0.416889684552 0.345961518378} H33 63 1
1 {} {0.679831048179 0.401322810823 0.497741277944} H34 64 1
1 {} {0.53373652173 0.288651469878 0.404497152202} H35 65 1
1 {} {0.567222887146 0.363289120473 0.292152434801} H36 66 1
1 {} {0.532933034681 0.415049104226 0.574057136993} H37 67 1
1 {} {0.55347109448 0.296241109074 0.578549278857} H38 68 1
1 {} {0.612105749947 0.433691568822 0.668489997876} H39 69 1
1 {} {0.632737681555 0.356047427863 0.667375827869} H40 70 1
1 {} {0.634833594095 0.26863535311 0.289703104493} H41 71 1
1 {} {0.619612920372 0.219518813484 0.37494899376} 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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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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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
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