iterations/neb0_image04_iter29.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 {} {0.210380927734 0.527753771192 0.318282648452} C1 1 1
14 {} {0.264253340742 0.490672374644 0.276434642932} Si1 2 1
14 {} {0.163673158432 0.53621836452 0.237346303605} Si2 3 1
8 {} {0.276793476585 0.523532412339 0.178439161638} O1 4 1
8 {} {0.304171600908 0.511127967318 0.347408492778} O2 5 1
6 {} {0.262288624477 0.39749180737 0.269588187624} C2 6 1
6 {} {0.13211120892 0.456527232419 0.219628709347} C3 7 1
8 {} {0.188118953516 0.562107334135 0.143026360939} O3 8 1
8 {} {0.12831757006 0.597278478717 0.264479983442} O4 9 1
14 {} {0.355658402864 0.540040106208 0.352623033849} Si3 10 1
7 {} {0.390330748658 0.476981766468 0.394256477739} N1 11 1
14 {} {0.444585209783 0.475333987324 0.352626184941} Si4 12 1
14 {} {0.370046510067 0.422779213773 0.477130761432} Si5 13 1
7 {} {0.34090939517 0.460619470766 0.562503484649} N2 14 1
7 {} {0.465795296993 0.555601674649 0.357647955013} N3 15 1
1 {} {0.198732017882 0.499164143349 0.376753157114} H1 16 1
1 {} {0.21822766488 0.578603431343 0.342407833498} H2 17 1
1 {} {0.251324920656 0.543968433253 0.147871236591} H3 18 1
1 {} {0.257109267361 0.374474810801 0.335409926387} H4 19 1
1 {} {0.294011189967 0.378482154791 0.242801857574} H5 20 1
1 {} {0.235512843403 0.380502710729 0.224815081867} H6 21 1
1 {} {0.105600657461 0.462779740878 0.169573143406} H7 22 1
1 {} {0.116552850679 0.438844168996 0.28181901269} H8 23 1
1 {} {0.154477988075 0.416669115202 0.196018045978} H9 24 1
1 {} {0.169609812106 0.585221468378 0.0998683278844} H10 25 1
1 {} {0.0999258421103 0.584858814161 0.290438032102} H11 26 1
1 {} {0.372127739553 0.560004914955 0.262774321089} H12 27 1
1 {} {0.354589048203 0.598887505767 0.413776205977} H13 28 1
1 {} {0.468916831738 0.423355018714 0.405694421784} H14 29 1
1 {} {0.446857480711 0.457511617467 0.255945486007} H15 30 1
1 {} {0.338623289801 0.37365168261 0.436717932189} H16 31 1
1 {} {0.409591869891 0.388589376646 0.516206982969} H17 32 1
1 {} {0.309296885833 0.477094354951 0.551407715819} H18 33 1
1 {} {0.356913221142 0.491083349657 0.606424899522} H19 34 1
1 {} {0.489613124367 0.569668528127 0.312980380946} H20 35 1
1 {} {0.471277652351 0.577531680477 0.417913710079} H21 36 1
6 {} {0.650143043061 0.63826176647 0.494306447407} C4 37 1
14 {} {0.610741198647 0.574407391788 0.446913002071} Si6 38 1
14 {} {0.647538378109 0.724841841556 0.449371372567} Si7 39 1
8 {} {0.607716655576 0.582674538068 0.337240837165} O5 40 1
8 {} {0.630312878765 0.499553759856 0.470761173318} O6 41 1
6 {} {0.55395684075 0.580525113505 0.497011880334} C5 42 1
6 {} {0.599908880948 0.775230516766 0.494124806485} C6 43 1
8 {} {0.643376794026 0.713885290974 0.338911786956} O7 44 1
8 {} {0.695101902837 0.766261131881 0.46507175776} O8 45 1
14 {} {0.640732460189 0.421616771866 0.44294013253} Si8 46 1
7 {} {0.595340689331 0.369501976349 0.460910160038} N4 47 1
14 {} {0.575784015955 0.320301506648 0.372397106954} Si9 48 1
14 {} {0.570677943132 0.366084555578 0.567521771693} Si10 49 1
7 {} {0.60588237801 0.384878703778 0.654371459473} N5 50 1
7 {} {0.610776511023 0.257542460056 0.335024405348} N6 51 1
1 {} {0.645802224878 0.639617590181 0.567342503251} H22 52 1
1 {} {0.684206294215 0.619551476996 0.481870835499} H23 53 1
1 {} {0.620293065746 0.624750544669 0.314990420016} H24 54 1
1 {} {0.55391954126 0.570923705386 0.569198821515} H25 55 1
1 {} {0.532585403258 0.542780694894 0.465129805277} H26 56 1
1 {} {0.53913784381 0.630151314944 0.485192160231} H27 57 1
1 {} {0.599162682141 0.825658887993 0.464755984608} H28 58 1
1 {} {0.601979264115 0.780761914619 0.567066359724} H29 59 1
1 {} {0.56781864961 0.751111345149 0.479009965819} H30 60 1
1 {} {0.651246994618 0.751359525847 0.30095847063} H31 61 1
1 {} {0.695460170088 0.801215954021 0.509812642294} H32 62 1
1 {} {0.6522245399 0.416620527302 0.346173635595} H33 63 1
1 {} {0.679909423424 0.401254086933 0.497724618795} H34 64 1
1 {} {0.534019742083 0.288280603391 0.405225500665} H35 65 1
1 {} {0.567604118382 0.363100815173 0.292803152762} H36 66 1
1 {} {0.53342768865 0.415407904807 0.573833329888} H37 67 1
1 {} {0.553531632681 0.296605233333 0.579111935765} H38 68 1
1 {} {0.612448950565 0.433467984993 0.669243821805} H39 69 1
1 {} {0.632911812645 0.355840530697 0.667549265185} H40 70 1
1 {} {0.635388575996 0.268579355361 0.290724522256} H41 71 1
1 {} {0.620282025902 0.219682629662 0.376172188805} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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