iterations/neb0_image06_iter26.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_image06
@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 {} {0.215697208542 0.526765188049 0.326915714102} C1 1 1
14 {} {0.269603865931 0.489755246519 0.285114925746} Si1 2 1
14 {} {0.169006973192 0.535215710883 0.245982172933} Si2 3 1
8 {} {0.282165825816 0.52263063909 0.187177457372} O1 4 1
8 {} {0.309467821683 0.510258257262 0.356026709359} O2 5 1
6 {} {0.267667314093 0.396573392175 0.278240571689} C2 6 1
6 {} {0.137429443376 0.455517909146 0.228186519597} C3 7 1
8 {} {0.193501913128 0.561261936244 0.151804485965} O3 8 1
8 {} {0.133617096394 0.596225855027 0.273058680252} O4 9 1
14 {} {0.360963621429 0.539125864773 0.361128429473} Si3 10 1
7 {} {0.395341091352 0.47574040853 0.402898445578} N1 11 1
14 {} {0.44924175041 0.474019982908 0.359922513188} Si4 12 1
14 {} {0.375275336098 0.421682176392 0.485984757288} Si5 13 1
7 {} {0.346195989789 0.459652538094 0.571359418756} N2 14 1
7 {} {0.468496813663 0.555524677056 0.362090092772} N3 15 1
1 {} {0.20407150608 0.498176591738 0.385394702183} H1 16 1
1 {} {0.223544228014 0.577609728924 0.351035572774} H2 17 1
1 {} {0.256688182405 0.542996199914 0.156540609177} H3 18 1
1 {} {0.262488254275 0.373539049651 0.344051023973} H4 19 1
1 {} {0.29937842209 0.377513850978 0.251458069927} H5 20 1
1 {} {0.240880704393 0.379546727663 0.23352188663} H6 21 1
1 {} {0.110903685261 0.46176811536 0.178161059739} H7 22 1
1 {} {0.121890010568 0.437845514937 0.290416827381} H8 23 1
1 {} {0.159813603506 0.415667950082 0.204609554892} H9 24 1
1 {} {0.174952371969 0.584221862699 0.108524754733} H10 25 1
1 {} {0.105213586066 0.583876228016 0.299118692136} H11 26 1
1 {} {0.377413922232 0.558985904803 0.271325854094} H12 27 1
1 {} {0.359979164923 0.597893500677 0.422424467409} H13 28 1
1 {} {0.474261059656 0.423077659765 0.413903648489} H14 29 1
1 {} {0.452088722524 0.455565818677 0.263396681334} H15 30 1
1 {} {0.343924229817 0.372616634847 0.445490170318} H16 31 1
1 {} {0.414948734478 0.387628989252 0.524890878896} H17 32 1
1 {} {0.314626260122 0.476187138283 0.560090520809} H18 33 1
1 {} {0.362254635899 0.490171991244 0.615152672112} H19 34 1
1 {} {0.494197402443 0.56818744226 0.320910950884} H20 35 1
1 {} {0.473236430445 0.57699515062 0.422947877434} H21 36 1
6 {} {0.645344342194 0.639484238005 0.485653474575} C4 37 1
14 {} {0.6062232083 0.575726835818 0.438953741018} Si6 38 1
14 {} {0.642242029007 0.725890361382 0.440688634163} Si7 39 1
8 {} {0.602186369656 0.58375235367 0.329170487105} O5 40 1
8 {} {0.625091988228 0.500408152353 0.461984292825} O6 41 1
6 {} {0.55018508147 0.581973926274 0.491218096945} C5 42 1
6 {} {0.594572888056 0.776149356061 0.485488300544} C6 43 1
8 {} {0.638064044975 0.714809466587 0.330237600151} O7 44 1
8 {} {0.68976081517 0.767271228499 0.456484653989} O8 45 1
14 {} {0.635386890107 0.422380499585 0.43408624113} Si8 46 1
7 {} {0.590020112572 0.370482035696 0.452604005018} N4 47 1
14 {} {0.570460199834 0.321076593626 0.363680395313} Si9 48 1
14 {} {0.565240151042 0.367027751753 0.558652879014} Si10 49 1
7 {} {0.600624010859 0.385859943558 0.645415297674} N5 50 1
7 {} {0.605419572396 0.258380119004 0.326254336602} N6 51 1
1 {} {0.640469640855 0.640553706302 0.558557777257} H22 52 1
1 {} {0.679333575707 0.620724758827 0.473329920934} H23 53 1
1 {} {0.614868476391 0.625642604364 0.306443700864} H24 54 1
1 {} {0.54967904167 0.572687437303 0.563362140045} H25 55 1
1 {} {0.530341465839 0.542564832997 0.459331146812} H26 56 1
1 {} {0.534349083902 0.630886101414 0.47736178182} H27 57 1
1 {} {0.593817364571 0.826573095075 0.456123859201} H28 58 1
1 {} {0.596641934484 0.781698977967 0.558429682682} H29 59 1
1 {} {0.562470451895 0.752073217215 0.470392560417} H30 60 1
1 {} {0.645895705271 0.752306530863 0.292316843826} H31 61 1
1 {} {0.690100172757 0.802203351696 0.501155366087} H32 62 1
1 {} {0.646859495443 0.417595893569 0.337447546801} H33 63 1
1 {} {0.674602299123 0.402284571938 0.489073615802} H34 64 1
1 {} {0.528724548205 0.289249038968 0.396726083305} H35 65 1
1 {} {0.562302400717 0.364081738592 0.284328372727} H36 66 1
1 {} {0.528137821357 0.416495548131 0.565575861358} H37 67 1
1 {} {0.548133526386 0.2976350828 0.570607634321} H38 68 1
1 {} {0.607045108424 0.434514640557 0.66081135038} H39 69 1
1 {} {0.627626337719 0.356662513409 0.658974939963} H40 70 1
1 {} {0.630056514195 0.269555329627 0.28212864178} H41 71 1
1 {} {0.614974018928 0.220619297778 0.367499456202} 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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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