iterations/neb0_image05_iter19.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 {} {0.212958209395 0.527289032312 0.322518607598} C1 1 1
14 {} {0.266864490326 0.490284613799 0.280773946176} Si1 2 1
14 {} {0.166264523765 0.535693892025 0.241543417592} Si2 3 1
8 {} {0.279454197928 0.523238268368 0.182907695495} O1 4 1
8 {} {0.306844766669 0.510610703829 0.35169183904} O2 5 1
6 {} {0.264903914925 0.397103826452 0.273727377318} C2 6 1
6 {} {0.134715075938 0.45601359664 0.223824029779} C3 7 1
8 {} {0.190719857086 0.561655747215 0.147262831489} O3 8 1
8 {} {0.130909940556 0.596773511743 0.268573307051} O4 9 1
14 {} {0.358287712002 0.539506049128 0.356815507682} Si3 10 1
7 {} {0.392849051416 0.476482001339 0.39858774747} N1 11 1
14 {} {0.447029401438 0.474583268339 0.356754817702} Si4 12 1
14 {} {0.37265672432 0.42231851114 0.481357040521} Si5 13 1
7 {} {0.34354117832 0.460165811359 0.566723396391} N2 14 1
7 {} {0.467762750525 0.555095140609 0.361031064853} N3 15 1
1 {} {0.20134131694 0.498655223261 0.380979319967} H1 16 1
1 {} {0.220819493787 0.578127470295 0.346670058789} H2 17 1
1 {} {0.253979188064 0.543492775259 0.152134376071} H3 18 1
1 {} {0.259750298646 0.374067831867 0.339523370281} H4 19 1
1 {} {0.296617133307 0.378029156039 0.247003496647} H5 20 1
1 {} {0.238123878592 0.380011617085 0.229034070956} H6 21 1
1 {} {0.108204384321 0.462268948878 0.173767370719} H7 22 1
1 {} {0.119170900186 0.438312865817 0.286021256567} H8 23 1
1 {} {0.157110052378 0.416208116836 0.200200786782} H9 24 1
1 {} {0.172210197402 0.584718359927 0.104065439156} H10 25 1
1 {} {0.102522399166 0.584461163995 0.294624221222} H11 26 1
1 {} {0.374703928636 0.559466523893 0.267028214456} H12 27 1
1 {} {0.357209287595 0.598313234272 0.417862936147} H13 28 1
1 {} {0.471522596629 0.423032988292 0.409881265494} H14 29 1
1 {} {0.449589930226 0.457203414828 0.260196829262} H15 30 1
1 {} {0.341248393257 0.37324050562 0.440956403608} H16 31 1
1 {} {0.412179430961 0.388127583057 0.520429585741} H17 32 1
1 {} {0.311929102636 0.476677885143 0.555662543875} H18 33 1
1 {} {0.359552655301 0.490611554549 0.610631265372} H19 34 1
1 {} {0.492136517433 0.569357047916 0.31752373017} H20 35 1
1 {} {0.4734838185 0.577046423489 0.421149978099} H21 36 1
6 {} {0.64748860807 0.638728221112 0.490053085865} C4 37 1
14 {} {0.608254887557 0.574929267473 0.442605368013} Si6 38 1
14 {} {0.644908010602 0.725246029969 0.445189571564} Si7 39 1
8 {} {0.605151880096 0.583151797063 0.333011991668} O5 40 1
8 {} {0.627520345946 0.499998854017 0.466474143806} O6 41 1
6 {} {0.551751047148 0.581351039898 0.49330483964} C5 42 1
6 {} {0.59733104609 0.775680032532 0.490001527553} C6 43 1
8 {} {0.640566574868 0.714439110382 0.334770625915} O7 44 1
8 {} {0.692542215019 0.766597136157 0.460857264696} O8 45 1
14 {} {0.638127959187 0.422125106914 0.438693114392} Si8 46 1
7 {} {0.5927635027 0.369819216764 0.45647825798} N4 47 1
14 {} {0.573225604487 0.320757470905 0.368317977657} Si9 48 1
14 {} {0.568076047032 0.366614872776 0.563377351084} Si10 49 1
7 {} {0.603237786122 0.385329224573 0.649703835852} N5 50 1
7 {} {0.608163537139 0.25786357161 0.330728515651} N6 51 1
1 {} {0.643154568096 0.64007145796 0.563071057476} H22 52 1
1 {} {0.681488526097 0.619926099974 0.477634345759} H23 53 1
1 {} {0.617720179971 0.625233720387 0.310819112453} H24 54 1
1 {} {0.55132401934 0.57130409053 0.565389110387} H25 55 1
1 {} {0.5307859896 0.543227628861 0.461397375207} H26 56 1
1 {} {0.536617954616 0.630642284038 0.480965570588} H27 57 1
1 {} {0.59655455954 0.82609767595 0.460561530631} H28 58 1
1 {} {0.599368003603 0.781204118829 0.562948485747} H29 59 1
1 {} {0.565260370119 0.751551015145 0.474808056062} H30 60 1
1 {} {0.648624757457 0.751802453411 0.29679345102} H31 61 1
1 {} {0.692872925593 0.801630958667 0.50553648163} H32 62 1
1 {} {0.649603906676 0.417085323955 0.341839270316} H33 63 1
1 {} {0.677255680462 0.401815275401 0.493404652821} H34 64 1
1 {} {0.531447939491 0.288757555385 0.40109798371} H35 65 1
1 {} {0.565032363114 0.363517395666 0.288794910526} H36 66 1
1 {} {0.530800158926 0.416036375457 0.569703294436} H37 67 1
1 {} {0.550881064242 0.297084893699 0.574968921757} H38 68 1
1 {} {0.609829668019 0.433883332253 0.665118176974} H39 69 1
1 {} {0.630296517391 0.356292606476 0.663335692765} H40 70 1
1 {} {0.632789790834 0.26908984409 0.286582035131} H41 71 1
1 {} {0.617693157823 0.220173225455 0.372032020691} 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
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end