iterations/neb0_image05_iter36.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 {} {0.214824770319 0.527302058747 0.324241097913} C1 1 1
14 {} {0.268356224986 0.489478415758 0.28370289158} Si1 2 1
14 {} {0.1682606841 0.534795485349 0.243624592955} Si2 3 1
8 {} {0.280612638088 0.519138727888 0.183569796333} O1 4 1
8 {} {0.307778466542 0.511538941953 0.354515708972} O2 5 1
6 {} {0.266476277202 0.396342667702 0.277201017895} C2 6 1
6 {} {0.136581922882 0.455276033719 0.226476861246} C3 7 1
8 {} {0.192056582248 0.562319801951 0.149912868711} O3 8 1
8 {} {0.132801024225 0.594378125509 0.27371132118} O4 9 1
14 {} {0.359353089835 0.539754902279 0.36004073329} Si3 10 1
7 {} {0.391892135323 0.474435787697 0.40044459578} N1 11 1
14 {} {0.442074866574 0.470074883427 0.34430827589} Si4 12 1
14 {} {0.373748483745 0.421246787028 0.485576100504} Si5 13 1
7 {} {0.34450673266 0.459188653561 0.570741572281} N2 14 1
7 {} {0.447454405653 0.561375352152 0.324911719931} N3 15 1
1 {} {0.203288166165 0.498620783308 0.382624772747} H1 16 1
1 {} {0.223245525151 0.578076449228 0.347801659183} H2 17 1
1 {} {0.256426019196 0.542951527227 0.153638463312} H3 18 1
1 {} {0.261127580126 0.372365806192 0.342110728788} H4 19 1
1 {} {0.298038224023 0.376545893167 0.250771469133} H5 20 1
1 {} {0.239657424536 0.379975020537 0.23222153231} H6 21 1
1 {} {0.110111654746 0.46257595679 0.176494463772} H7 22 1
1 {} {0.120787416078 0.438437006508 0.289008314489} H8 23 1
1 {} {0.158505388208 0.414811628531 0.203025273088} H9 24 1
1 {} {0.172866088425 0.585137914259 0.106900744276} H10 25 1
1 {} {0.10417527116 0.5819386216 0.299053401442} H11 26 1
1 {} {0.37562160665 0.559258562945 0.271197956711} H12 27 1
1 {} {0.358984633029 0.597813508152 0.421408838535} H13 28 1
1 {} {0.473249828053 0.430117900306 0.406403578931} H14 29 1
1 {} {0.44864875815 0.444671393452 0.253122833516} H15 30 1
1 {} {0.34267106704 0.371795606113 0.444390624266} H16 31 1
1 {} {0.414122139114 0.387580383825 0.52228502151} H17 32 1
1 {} {0.313396089773 0.476366617343 0.558273357943} H18 33 1
1 {} {0.360481547969 0.49109971716 0.613345656077} H19 34 1
1 {} {0.488814766129 0.562007300951 0.3131487487} H20 35 1
1 {} {0.446243298093 0.581358503726 0.388878394154} H21 36 1
6 {} {0.651619074301 0.641775378638 0.486739327549} C4 37 1
14 {} {0.613072152903 0.578610786547 0.448521866261} Si6 38 1
14 {} {0.644281801768 0.72715633839 0.441215622875} Si7 39 1
8 {} {0.598177717477 0.58612344944 0.33973894054} O5 40 1
8 {} {0.628834561816 0.500792871445 0.464007792246} O6 41 1
6 {} {0.563534839343 0.585763000677 0.518822614053} C5 42 1
6 {} {0.59595712191 0.776487246911 0.487186157704} C6 43 1
8 {} {0.639087426573 0.71493956166 0.331146697024} O7 44 1
8 {} {0.691536566432 0.76958666991 0.456349378602} O8 45 1
14 {} {0.636943655242 0.422482711483 0.437210479617} Si8 46 1
7 {} {0.591296159621 0.370164898656 0.453464401815} N4 47 1
14 {} {0.572118217543 0.320762211903 0.366540773235} Si9 48 1
14 {} {0.56530318808 0.366651617598 0.558699595832} Si10 49 1
7 {} {0.603093965312 0.385913077892 0.645406125496} N5 50 1
7 {} {0.605021061648 0.257672302093 0.325218615312} N6 51 1
1 {} {0.643608524465 0.640894228828 0.558714777115} H22 52 1
1 {} {0.685826839195 0.625177421932 0.475352421438} H23 53 1
1 {} {0.614108504199 0.623774683999 0.309538001749} H24 54 1
1 {} {0.56022916683 0.581252770719 0.591851137835} H25 55 1
1 {} {0.555374521024 0.532553065013 0.488929957441} H26 56 1
1 {} {0.540420048221 0.626206998203 0.489320606603} H27 57 1
1 {} {0.59488614056 0.826827073607 0.457244159596} H28 58 1
1 {} {0.597826815394 0.782255655016 0.560229816682} H29 59 1
1 {} {0.563715954213 0.752705818481 0.472223464041} H30 60 1
1 {} {0.647052921934 0.751746903235 0.29234117109} H31 61 1
1 {} {0.691582789231 0.802930161903 0.502188155414} H32 62 1
1 {} {0.647888997025 0.418027842035 0.338941058019} H33 63 1
1 {} {0.676249118978 0.402837895845 0.491580339117} H34 64 1
1 {} {0.529855709668 0.289955642791 0.399147590422} H35 65 1
1 {} {0.563349117262 0.36430746254 0.286806567535} H36 66 1
1 {} {0.528532661807 0.415503820008 0.57078610662} H37 67 1
1 {} {0.549571669143 0.296209092238 0.572553048338} H38 68 1
1 {} {0.607272140208 0.433817019761 0.662374963504} H39 69 1
1 {} {0.628276170161 0.357006358637 0.661163108206} H40 70 1
1 {} {0.630143759606 0.269317956912 0.282495146978} H41 71 1
1 {} {0.614787906128 0.218960199403 0.36667337092} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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