iterations/neb0_image09_iter11.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 {} {0.223731893873 0.525301319659 0.340033930384} C1 1 1
14 {} {0.277695525985 0.488343554351 0.29827416593} Si1 2 1
14 {} {0.177050825932 0.533771996763 0.259041047243} Si2 3 1
8 {} {0.29026942902 0.521374934086 0.200425587695} O1 4 1
8 {} {0.317650081789 0.508732983686 0.369266325278} O2 5 1
6 {} {0.275723639346 0.395134287383 0.291214389606} C2 6 1
6 {} {0.145504780178 0.454054239763 0.241297956563} C3 7 1
8 {} {0.201560528726 0.559715492516 0.164839137282} O3 8 1
8 {} {0.141700799186 0.594850466508 0.285985664515} O4 9 1
14 {} {0.369137210539 0.537498244941 0.374112062845} Si3 10 1
7 {} {0.403229597219 0.474297965466 0.416696837804} N1 11 1
14 {} {0.455643931348 0.469666476658 0.371584116677} Si4 12 1
14 {} {0.383358522864 0.420315517873 0.499079507907} Si5 13 1
7 {} {0.354405566272 0.45820830664 0.584010276563} N2 14 1
7 {} {0.471646516398 0.556178427946 0.36795048096} N3 15 1
1 {} {0.212141209484 0.496669523815 0.398520689588} H1 16 1
1 {} {0.231594160488 0.57612067782 0.364225959503} H2 17 1
1 {} {0.264737516856 0.541507984551 0.169673889267} H3 18 1
1 {} {0.270565645401 0.372136046684 0.357042600778} H4 19 1
1 {} {0.307437262629 0.376078309032 0.264467096205} H5 20 1
1 {} {0.248941755364 0.378013820292 0.24653125285} H6 21 1
1 {} {0.118987478925 0.460255803595 0.191245707779} H7 22 1
1 {} {0.129978844399 0.436316355232 0.30350646743} H8 23 1
1 {} {0.167918931114 0.414255011842 0.217700668748} H9 24 1
1 {} {0.183042498426 0.582723311717 0.121554508116} H10 25 1
1 {} {0.113312446862 0.582523120466 0.312092892165} H11 26 1
1 {} {0.385404407052 0.557447881944 0.284425835394} H12 27 1
1 {} {0.368034522313 0.596257245549 0.435305861236} H13 28 1
1 {} {0.482139271692 0.421850411358 0.426736094567} H14 29 1
1 {} {0.460471640244 0.454472004075 0.276829287802} H15 30 1
1 {} {0.352015326205 0.371181728959 0.458582039733} H16 31 1
1 {} {0.422995792729 0.386118821324 0.53795363423} H17 32 1
1 {} {0.322761117879 0.474641205482 0.573210099032} H18 33 1
1 {} {0.370352845632 0.488569545317 0.628152880595} H19 34 1
1 {} {0.500114083387 0.566566277892 0.335863459464} H20 35 1
1 {} {0.476004503461 0.575680170918 0.428090756161} H21 36 1
6 {} {0.637255930446 0.640909470338 0.472459231698} C4 37 1
14 {} {0.599642728335 0.577532963916 0.425666208128} Si6 38 1
14 {} {0.634185115481 0.727134071834 0.42775756193} Si7 39 1
8 {} {0.594014163609 0.58506446169 0.316288353738} O5 40 1
8 {} {0.616639381145 0.501976072747 0.448729071278} O6 41 1
6 {} {0.545763644597 0.586481202056 0.481996959191} C5 42 1
6 {} {0.586518775656 0.777616356883 0.472478335233} C6 43 1
8 {} {0.629816317214 0.716322847961 0.317227838372} O7 44 1
8 {} {0.681665212612 0.768616287241 0.44340812026} O8 45 1
14 {} {0.627271060911 0.42394182682 0.421120851917} Si8 46 1
7 {} {0.581980879247 0.371893298713 0.439315289895} N4 47 1
14 {} {0.562484379137 0.322512392562 0.350780786784} Si9 48 1
14 {} {0.557315053916 0.36851051699 0.545788946927} Si10 49 1
7 {} {0.592554331451 0.387286212319 0.632383523535} N5 50 1
7 {} {0.597424915819 0.259940557589 0.313343509116} N6 51 1
1 {} {0.632269898714 0.641962626753 0.545277291806} H22 52 1
1 {} {0.670978762526 0.622013713751 0.460144042898} H23 53 1
1 {} {0.60679971897 0.627119379081 0.293499702119} H24 54 1
1 {} {0.541563869412 0.573531534153 0.553600702408} H25 55 1
1 {} {0.530266160272 0.543332624996 0.452361330315} H26 56 1
1 {} {0.52731922816 0.631206348541 0.464701432841} H27 57 1
1 {} {0.585751440003 0.828086030239 0.443061890895} H28 58 1
1 {} {0.588557580956 0.783153027086 0.545419161496} H29 59 1
1 {} {0.554433297529 0.753508563691 0.457313019883} H30 60 1
1 {} {0.637806276977 0.753808655433 0.279323711636} H31 61 1
1 {} {0.682047412318 0.803617092037 0.488048513905} H32 62 1
1 {} {0.638800971929 0.419030324534 0.324303344322} H33 63 1
1 {} {0.666456589927 0.40374783692 0.475912225443} H34 64 1
1 {} {0.520635289757 0.290654670873 0.383566391331} H35 65 1
1 {} {0.55421132098 0.365554258162 0.271232679854} H36 66 1
1 {} {0.520321088223 0.417943159486 0.552855821024} H37 67 1
1 {} {0.540040410478 0.299105710306 0.557503581646} H38 68 1
1 {} {0.59905321603 0.435951878579 0.647714687307} H39 69 1
1 {} {0.619641503612 0.35815671585 0.645975294411} H40 70 1
1 {} {0.622007841213 0.27105091159 0.26915112531} H41 71 1
1 {} {0.606923971888 0.222199895986 0.354574408035} 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
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