iterations/neb0_image09_iter60.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_image09
@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 {} {0.225924019762 0.52453184529 0.347914043641} C1 1 1
14 {} {0.27811025841 0.486821312827 0.306475879676} Si1 2 1
14 {} {0.181299875019 0.533545859382 0.267949538927} Si2 3 1
8 {} {0.29441465905 0.515212182624 0.207633545081} O1 4 1
8 {} {0.306641749272 0.518837643809 0.395088904045} O2 5 1
6 {} {0.281703174981 0.393069537698 0.302259536406} C2 6 1
6 {} {0.15168992931 0.452843955843 0.250332903764} C3 7 1
8 {} {0.20719375789 0.56168310197 0.176243548544} O3 8 1
8 {} {0.146117352534 0.593626106599 0.298126732781} O4 9 1
14 {} {0.361536079128 0.525567278487 0.381973056416} Si3 10 1
7 {} {0.389162427912 0.450752743419 0.395730913807} N1 11 1
14 {} {0.433332338731 0.457511652425 0.312371097155} Si4 12 1
14 {} {0.383951275303 0.413730611904 0.500984813813} Si5 13 1
7 {} {0.360093488087 0.454178490497 0.590935715309} N2 14 1
7 {} {0.420919922092 0.537709679563 0.239559071459} N3 15 1
1 {} {0.217817223207 0.495573142797 0.408159289294} H1 16 1
1 {} {0.238502903013 0.573491717746 0.371408160876} H2 17 1
1 {} {0.270974667615 0.540867446034 0.17693370816} H3 18 1
1 {} {0.276468021609 0.370421859198 0.368395952257} H4 19 1
1 {} {0.313818945364 0.374958484692 0.275710425561} H5 20 1
1 {} {0.25522312351 0.375581003306 0.256613576758} H6 21 1
1 {} {0.125243175323 0.459118667643 0.200694293136} H7 22 1
1 {} {0.136297995547 0.436405248838 0.313253744569} H8 23 1
1 {} {0.173819038156 0.412379792435 0.227755593956} H9 24 1
1 {} {0.188449066444 0.58274788382 0.132148024322} H10 25 1
1 {} {0.118803133618 0.578355902248 0.325088410183} H11 26 1
1 {} {0.3661911343 0.551573432532 0.272772861151} H12 27 1
1 {} {0.37692902147 0.586339329523 0.441015483814} H13 28 1
1 {} {0.481645700115 0.477014895695 0.371365519566} H14 29 1
1 {} {0.437316685392 0.380522899278 0.25219993391} H15 30 1
1 {} {0.352442378877 0.355263384521 0.490679291978} H16 31 1
1 {} {0.424708659847 0.387620072097 0.542882370007} H17 32 1
1 {} {0.329171072543 0.474451399944 0.590047510011} H18 33 1
1 {} {0.374239496932 0.485052727295 0.635506294489} H19 34 1
1 {} {0.43603625541 0.586582075432 0.289668045248} H20 35 1
1 {} {0.351171855156 0.627919309651 0.261616106949} H21 36 1
6 {} {0.668411229795 0.644775240411 0.464147125211} C4 37 1
14 {} {0.619982687836 0.577950690563 0.444710974675} Si6 38 1
14 {} {0.64272094537 0.730370854544 0.416929213912} Si7 39 1
8 {} {0.576981305601 0.599910174191 0.368613832009} O5 40 1
8 {} {0.641918674524 0.503728454053 0.441740893862} O6 41 1
6 {} {0.58703321141 0.571761982465 0.562160301042} C5 42 1
6 {} {0.585528622225 0.772788756309 0.46087765902} C6 43 1
8 {} {0.628865126321 0.723335516154 0.307508284293} O7 44 1
8 {} {0.679002174351 0.802201181289 0.418372555974} O8 45 1
14 {} {0.628330318098 0.424687642731 0.412364379492} Si8 46 1
7 {} {0.578492646314 0.378969706094 0.432455937937} N4 47 1
14 {} {0.557052444491 0.325978515873 0.343416010767} Si9 48 1
14 {} {0.554821225206 0.367415852512 0.540174801679} Si10 49 1
7 {} {0.59242329929 0.383648814338 0.624684664206} N5 50 1
7 {} {0.590433697316 0.261195294864 0.302380681043} N6 51 1
1 {} {0.664666993999 0.658430825169 0.536064427468} H22 52 1
1 {} {0.70814730699 0.667824605838 0.479404294164} H23 53 1
1 {} {0.585613788131 0.619680953632 0.311515891976} H24 54 1
1 {} {0.606515591424 0.627686228515 0.605465978299} H25 55 1
1 {} {0.583731921056 0.527136832674 0.624159197408} H26 56 1
1 {} {0.547997565089 0.566785133217 0.533417037547} H27 57 1
1 {} {0.581664709785 0.824377507766 0.43137067096} H28 58 1
1 {} {0.583880757705 0.782592313142 0.53387728468} H29 59 1
1 {} {0.552229149365 0.750495270119 0.444701315723} H30 60 1
1 {} {0.630242790371 0.756691030759 0.259573936495} H31 61 1
1 {} {0.679684937054 0.820191188866 0.481219345524} H32 62 1
1 {} {0.632938087264 0.413560368504 0.313737755737} H33 63 1
1 {} {0.664576957714 0.391271833432 0.464488905864} H34 64 1
1 {} {0.514863288621 0.290512396997 0.374822193264} H35 65 1
1 {} {0.547843906594 0.36694901951 0.263082158495} H36 66 1
1 {} {0.51908791799 0.418581352817 0.56416444769} H37 67 1
1 {} {0.535490572125 0.298343888152 0.548276478025} H38 68 1
1 {} {0.594078958995 0.433462870113 0.642912593963} H39 69 1
1 {} {0.62030710085 0.359392477314 0.642255394841} H40 70 1
1 {} {0.615045567978 0.271715633597 0.257287732467} H41 71 1
1 {} {0.599712566118 0.221040160136 0.339979658645} 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
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@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