iterations/neb0_image05_iter22.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_image05
@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 {} {0.21292430803 0.527281244018 0.322481705927} C1 1 1
14 {} {0.266847004847 0.49028499966 0.280699508612} Si1 2 1
14 {} {0.166226461131 0.535731818514 0.241507250786} Si2 3 1
8 {} {0.279440318337 0.523322266064 0.182857637524} O1 4 1
8 {} {0.306785629983 0.510597993481 0.351652046895} O2 5 1
6 {} {0.264871337716 0.397096768053 0.273673131542} C2 6 1
6 {} {0.134682089954 0.456028741807 0.223765705533} C3 7 1
8 {} {0.190693719126 0.561634329438 0.147219669389} O3 8 1
8 {} {0.130871322837 0.596835723138 0.268481505525} O4 9 1
14 {} {0.358269740987 0.539504297731 0.356750190149} Si3 10 1
7 {} {0.392891501631 0.476491453869 0.398457838419} N1 11 1
14 {} {0.447147144558 0.474774807707 0.356912178475} Si4 12 1
14 {} {0.372624604391 0.422337272493 0.481266484607} Si5 13 1
7 {} {0.343515024101 0.460180541222 0.566646595499} N2 14 1
7 {} {0.468257357748 0.555057561464 0.361757111435} N3 15 1
1 {} {0.201304223102 0.498666319886 0.380956832266} H1 16 1
1 {} {0.220767191174 0.578121116324 0.346643975436} H2 17 1
1 {} {0.253932305719 0.543494131772 0.152113839769} H3 18 1
1 {} {0.259716299011 0.374096303385 0.339504900779} H4 19 1
1 {} {0.296591372883 0.378063414728 0.246918166019} H5 20 1
1 {} {0.238094310737 0.380014264115 0.228966728422} H6 21 1
1 {} {0.108168148075 0.462256486513 0.173715494578} H7 22 1
1 {} {0.119141300926 0.438311189489 0.285955758243} H8 23 1
1 {} {0.157079330767 0.41622012749 0.200143501016} H9 24 1
1 {} {0.172190774645 0.584715971296 0.104007883409} H10 25 1
1 {} {0.102486486521 0.584490908017 0.29454979649} H11 26 1
1 {} {0.374677185069 0.559468859302 0.266905691367} H12 27 1
1 {} {0.357172519144 0.598341768729 0.417830457723} H13 28 1
1 {} {0.47149760879 0.42290934679 0.409920709229} H14 29 1
1 {} {0.449547566494 0.45729269122 0.260252058616} H15 30 1
1 {} {0.34119491352 0.373218083476 0.440908241508} H16 31 1
1 {} {0.412143256765 0.388133865997 0.520413513918} H17 32 1
1 {} {0.311903938812 0.476677928611 0.555617366947} H18 33 1
1 {} {0.359534661249 0.490610118514 0.610593073976} H19 34 1
1 {} {0.492149211933 0.569410129448 0.317437394427} H20 35 1
1 {} {0.473932991601 0.577024998886 0.421908306267} H21 36 1
6 {} {0.647484891977 0.638680620937 0.490131105588} C4 37 1
14 {} {0.608145265271 0.574883004054 0.442591373859} Si6 38 1
14 {} {0.644940226069 0.725248017967 0.445269000545} Si7 39 1
8 {} {0.60527684488 0.583098121387 0.332955927946} O5 40 1
8 {} {0.627548751949 0.499970542786 0.466536034751} O6 41 1
6 {} {0.551447780863 0.581142977775 0.492777152968} C5 42 1
6 {} {0.597357474798 0.77566172112 0.490046022306} C6 43 1
8 {} {0.640598693823 0.714437218259 0.334831972409} O7 44 1
8 {} {0.69257325174 0.766588312582 0.460936633029} O8 45 1
14 {} {0.638133855071 0.422092112051 0.43866607089} Si8 46 1
7 {} {0.592796568987 0.369881213232 0.456718932528} N4 47 1
14 {} {0.573240655972 0.320683531605 0.368272927272} Si9 48 1
14 {} {0.568066875344 0.366573943894 0.563237960168} Si10 49 1
7 {} {0.603359065667 0.385363088832 0.6500011894} N5 50 1
7 {} {0.608193482962 0.257933512327 0.330843230445} N6 51 1
1 {} {0.64318115486 0.640074851168 0.563171718379} H22 52 1
1 {} {0.681507347646 0.619878960535 0.477704328648} H23 53 1
1 {} {0.61776695914 0.625264342421 0.310853671679} H24 54 1
1 {} {0.551258062349 0.571223354123 0.564875732338} H25 55 1
1 {} {0.530138440442 0.543389372698 0.460889619596} H26 56 1
1 {} {0.536539551698 0.630701629255 0.480890554916} H27 57 1
1 {} {0.596591826744 0.826085291462 0.460633471798} H28 58 1
1 {} {0.599404282133 0.781188725916 0.562987394695} H29 59 1
1 {} {0.565287045125 0.751519165122 0.474853849339} H30 60 1
1 {} {0.648654662209 0.75180508645 0.296862918834} H31 61 1
1 {} {0.692902001513 0.801612901735 0.505589922924} H32 62 1
1 {} {0.649641794153 0.417064721622 0.341911166705} H33 63 1
1 {} {0.677295296624 0.401773147575 0.493462883526} H34 64 1
1 {} {0.531467445109 0.288725129945 0.401156103162} H35 65 1
1 {} {0.565061905358 0.363531472112 0.288783441062} H36 66 1
1 {} {0.530868897919 0.416006024755 0.569665240448} H37 67 1
1 {} {0.550910596238 0.297127807028 0.575006607975} H38 68 1
1 {} {0.609858515441 0.433880590432 0.665165181891} H39 69 1
1 {} {0.630302381748 0.356281780929 0.66334569451} H40 70 1
1 {} {0.63284481634 0.269069824275 0.286657182313} H41 71 1
1 {} {0.61775802302 0.22016299106 0.372133673657} 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
@end
@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