iterations/neb0_image06_iter14.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 {} {0.215505072846 0.526801816403 0.326691173972} C1 1 1
14 {} {0.269447765938 0.489826509551 0.284922899702} Si1 2 1
14 {} {0.168811720279 0.535259589704 0.245696900957} Si2 3 1
8 {} {0.28203333471 0.522898095198 0.187091953711} O1 4 1
8 {} {0.309437489426 0.510153614927 0.355819128229} O2 5 1
6 {} {0.267487631115 0.396640840554 0.277884407954} C2 6 1
6 {} {0.137263863843 0.455561997178 0.227961291533} C3 7 1
8 {} {0.193327650547 0.561174305062 0.15148005484} O3 8 1
8 {} {0.13346762325 0.596351394188 0.272659974419} O4 9 1
14 {} {0.360925923748 0.539027222765 0.360962416697} Si3 10 1
7 {} {0.395532532278 0.476056002031 0.402696260217} N1 11 1
14 {} {0.44952028983 0.474128364848 0.360940937576} Si4 12 1
14 {} {0.375217987894 0.421948787432 0.48556367714} Si5 13 1
7 {} {0.346118543634 0.459701828336 0.570831051689} N2 14 1
7 {} {0.470416661492 0.554490429631 0.365460004572} N3 15 1
1 {} {0.203902494443 0.498190084695 0.385174934086} H1 16 1
1 {} {0.223354801168 0.577627640012 0.35087696017} H2 17 1
1 {} {0.256510373864 0.543024418533 0.156343287017} H3 18 1
1 {} {0.262326421701 0.373649640508 0.343715445451} H4 19 1
1 {} {0.299201760795 0.377598441751 0.251122430469} H5 20 1
1 {} {0.240707510175 0.379534194144 0.233199929587} H6 21 1
1 {} {0.11074930868 0.461769982537 0.177910057308} H7 22 1
1 {} {0.121736979727 0.437829443405 0.290163729552} H8 23 1
1 {} {0.159681464424 0.415769876936 0.204354348473} H9 24 1
1 {} {0.174819682644 0.584216055753 0.108240716062} H10 25 1
1 {} {0.105078827234 0.584054341203 0.298734955353} H11 26 1
1 {} {0.377277397096 0.558995028233 0.271121708902} H12 27 1
1 {} {0.359777717123 0.597841128828 0.422003010013} H13 28 1
1 {} {0.474103530033 0.422452221448 0.414168925052} H14 29 1
1 {} {0.452209161683 0.456991357828 0.264675268524} H15 30 1
1 {} {0.343800948661 0.37276399818 0.445122084419} H16 31 1
1 {} {0.414735501762 0.387665556526 0.524624830625} H17 32 1
1 {} {0.314524716392 0.476195155869 0.559835512359} H18 33 1
1 {} {0.362129953989 0.490098070086 0.614767461673} H19 34 1
1 {} {0.494649754824 0.569050584971 0.322022200744} H20 35 1
1 {} {0.476247673299 0.576560444004 0.425413657714} H21 36 1
6 {} {0.644798210696 0.639070235178 0.48591931897} C4 37 1
14 {} {0.605571146486 0.575314889916 0.438388162682} Si6 38 1
14 {} {0.642338397834 0.725650780885 0.441088414352} Si7 39 1
8 {} {0.602726917836 0.583509936154 0.328561748599} O5 40 1
8 {} {0.624939894104 0.500440441352 0.462309185585} O6 41 1
6 {} {0.549190131428 0.581794782803 0.488842951094} C5 42 1
6 {} {0.59474844411 0.776130351506 0.485818485075} C6 43 1
8 {} {0.638077514133 0.714865526972 0.330592950659} O7 44 1
8 {} {0.689903224567 0.76704128655 0.456799537375} O8 45 1
14 {} {0.635490340312 0.422528033629 0.434440737298} Si8 46 1
7 {} {0.590200569063 0.370382659076 0.452640029473} N4 47 1
14 {} {0.570696779055 0.321034850023 0.364058844177} Si9 48 1
14 {} {0.565378407303 0.367079657026 0.558799877015} Si10 49 1
7 {} {0.600740988788 0.385818306038 0.645797105962} N5 50 1
7 {} {0.605631482371 0.258423508982 0.326668363119} N6 51 1
1 {} {0.640548691997 0.640549468999 0.558975538736} H22 52 1
1 {} {0.678816766757 0.620299401619 0.473513915336} H23 53 1
1 {} {0.61520282015 0.625790737697 0.306619352679} H24 54 1
1 {} {0.548615492125 0.571592982323 0.5606080423} H25 55 1
1 {} {0.528122832873 0.543916621253 0.45714870976} H26 56 1
1 {} {0.533979938019 0.631074502217 0.476614407075} H27 57 1
1 {} {0.5939814566 0.826562207756 0.456428202248} H28 58 1
1 {} {0.596798071185 0.781647917325 0.558771523832} H29 59 1
1 {} {0.562671191341 0.751985834279 0.470644780695} H30 60 1
1 {} {0.646054661095 0.752305358108 0.292666811894} H31 61 1
1 {} {0.690288365511 0.802084651469 0.501398632045} H32 62 1
1 {} {0.647043632936 0.417534178555 0.337673505661} H33 63 1
1 {} {0.674692503662 0.402243763569 0.489248669631} H34 64 1
1 {} {0.528872670751 0.289205168968 0.396942413492} H35 65 1
1 {} {0.562456311942 0.364034231312 0.284546347431} H36 66 1
1 {} {0.528302352994 0.416502281861 0.565511741728} H37 67 1
1 {} {0.54829769016 0.297605953591 0.570860938911} H38 68 1
1 {} {0.60727966062 0.434423606915 0.661028003173} H39 69 1
1 {} {0.627764118066 0.356707046972 0.659191121957} H40 70 1
1 {} {0.630246831206 0.269551425937 0.282495921785} H41 71 1
1 {} {0.615169287337 0.220701909202 0.367940234548} 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
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