iterations/neb0_image09_iter35.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 {} {0.229046058778 0.524447690059 0.349089715494} C1 1 1
14 {} {0.28189673695 0.487054665117 0.307172729895} Si1 2 1
14 {} {0.183050956075 0.532728688554 0.268688271911} Si2 3 1
8 {} {0.295684094806 0.517719766171 0.208582870089} O1 4 1
8 {} {0.317823644775 0.512906235138 0.383290342899} O2 5 1
6 {} {0.281966429288 0.39382895293 0.301796334055} C2 6 1
6 {} {0.151739565379 0.452909093327 0.250954452935} C3 7 1
8 {} {0.20777373817 0.560696895346 0.17574568502} O3 8 1
8 {} {0.147600486389 0.592700130219 0.297212802561} O4 9 1
14 {} {0.370163938206 0.535738346717 0.380131631082} Si3 10 1
7 {} {0.397117850876 0.46207742125 0.416802332669} N1 11 1
14 {} {0.435527141637 0.450804317105 0.325956960819} Si4 12 1
14 {} {0.385564441904 0.415453340808 0.512064600635} Si5 13 1
7 {} {0.359369189749 0.4555533009 0.59767884254} N2 14 1
7 {} {0.4033671037 0.573310079295 0.256191925125} N3 15 1
1 {} {0.218380194229 0.495614216632 0.407951281512} H1 16 1
1 {} {0.238227915307 0.574911522164 0.373219367482} H2 17 1
1 {} {0.270854000134 0.54052004058 0.178480303503} H3 18 1
1 {} {0.27667150912 0.370467795181 0.367198631019} H4 19 1
1 {} {0.313623182916 0.374445693769 0.275276496795} H5 20 1
1 {} {0.255253060768 0.377068193373 0.257031906899} H6 21 1
1 {} {0.125186353921 0.459455557326 0.201053413038} H7 22 1
1 {} {0.136132889183 0.435780122023 0.313468253019} H8 23 1
1 {} {0.173885773115 0.412637803534 0.227774482269} H9 24 1
1 {} {0.188619879397 0.582252456974 0.131709128221} H10 25 1
1 {} {0.119232440482 0.579711224506 0.323565263976} H11 26 1
1 {} {0.384442948417 0.554125053865 0.290012293297} H12 27 1
1 {} {0.375553702397 0.594389283921 0.445098851655} H13 28 1
1 {} {0.484999780899 0.451855303626 0.408578662551} H14 29 1
1 {} {0.45630344779 0.408078447609 0.250184088697} H15 30 1
1 {} {0.354867977198 0.361826976083 0.47510567075} H16 31 1
1 {} {0.428766879072 0.384339202385 0.547321282798} H17 32 1
1 {} {0.328146430047 0.474042757624 0.585283568333} H18 33 1
1 {} {0.37562334039 0.48806061905 0.639585706535} H19 34 1
1 {} {0.465402912478 0.560236830652 0.30505224171} H20 35 1
1 {} {0.359581776838 0.598087842338 0.308283474879} H21 36 1
6 {} {0.657766244692 0.649533917802 0.46324877391} C4 37 1
14 {} {0.623091092152 0.588798324079 0.441461990882} Si6 38 1
14 {} {0.633683292443 0.732457509352 0.415027309122} Si7 39 1
8 {} {0.579937020513 0.592166894746 0.344247468394} O5 40 1
8 {} {0.622665282103 0.50339657458 0.43722658735} O6 41 1
6 {} {0.584481030543 0.595934015203 0.557874270475} C5 42 1
6 {} {0.581280161675 0.776856653415 0.462019936584} C6 43 1
8 {} {0.625187710472 0.717733032119 0.306374842845} O7 44 1
8 {} {0.678157843515 0.781177916536 0.427463302071} O8 45 1
14 {} {0.623416757167 0.422765448886 0.41204275416} Si8 46 1
7 {} {0.576061861847 0.373338295529 0.429606983094} N4 47 1
14 {} {0.557007120296 0.323094479614 0.342065111908} Si9 48 1
14 {} {0.553346640821 0.367883139377 0.540459711408} Si10 49 1
7 {} {0.589361855826 0.387011242488 0.621639741906} N5 50 1
7 {} {0.591032643422 0.260462876794 0.301941522589} N6 51 1
1 {} {0.635693773256 0.644692405521 0.529808306376} H22 52 1
1 {} {0.693807649938 0.641689368786 0.459799820793} H23 53 1
1 {} {0.593005355316 0.623410937123 0.289668486694} H24 54 1
1 {} {0.578628434254 0.610748414154 0.639416171595} H25 55 1
1 {} {0.616122356623 0.507519616922 0.55080298546} H26 56 1
1 {} {0.541994611423 0.604954910551 0.491900048075} H27 57 1
1 {} {0.580056925117 0.827933867829 0.432239037081} H28 58 1
1 {} {0.582742915757 0.784037187977 0.53499624341} H29 59 1
1 {} {0.548449530057 0.754408564844 0.44684169887} H30 60 1
1 {} {0.631078091809 0.755038964495 0.265448692898} H31 61 1
1 {} {0.676736130645 0.810425470142 0.480394818915} H32 62 1
1 {} {0.632767663182 0.418397755331 0.312320985185} H33 63 1
1 {} {0.662347075994 0.40186180778 0.466941594858} H34 64 1
1 {} {0.514735414209 0.291099076884 0.373859502554} H35 65 1
1 {} {0.5479829971 0.366923683633 0.262729438452} H36 66 1
1 {} {0.517856794918 0.418914514369 0.559143238475} H37 67 1
1 {} {0.534076769452 0.298676282575 0.54811780813} H38 68 1
1 {} {0.5930594107 0.435478346057 0.639452018019} H39 69 1
1 {} {0.616889675594 0.358714040902 0.640297818775} H40 70 1
1 {} {0.615496408989 0.271865128982 0.258084814587} H41 71 1
1 {} {0.600225547271 0.222066674784 0.342250313046} 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}}}
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@data
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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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Table string {{}}
Type string atom
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@data
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