iterations/neb0_image02_iter29.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_image02
@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 {} {0.20511889907 0.528757412157 0.309813574678} C1 1 1
14 {} {0.259024458725 0.491693305496 0.268029462736} Si1 2 1
14 {} {0.158379816986 0.537200633576 0.228893692698} Si2 3 1
8 {} {0.271622373488 0.524700194841 0.170154683467} O1 4 1
8 {} {0.299023888086 0.51197195401 0.338943810989} O2 5 1
6 {} {0.257038968508 0.398515328492 0.261114800168} C2 6 1
6 {} {0.12683565734 0.45748511311 0.211126403124} C3 7 1
8 {} {0.182817860175 0.562922385688 0.134491328887} O3 8 1
8 {} {0.123054695609 0.598346929873 0.255939849711} O4 9 1
14 {} {0.350511596328 0.540942691064 0.344155738871} Si3 10 1
7 {} {0.385273355945 0.478058065943 0.385814856475} N1 11 1
14 {} {0.439664037825 0.476410307124 0.344740086736} Si4 12 1
14 {} {0.364906706955 0.423844614678 0.468588859118} Si5 13 1
7 {} {0.335701572983 0.461553460193 0.55398091821} N2 14 1
7 {} {0.46164259049 0.556122698392 0.350837293803} N3 15 1
1 {} {0.193483472516 0.500153382528 0.368291652022} H1 16 1
1 {} {0.212960086762 0.579612799114 0.333926083341} H2 17 1
1 {} {0.24613080973 0.544937116565 0.139415862088} H3 18 1
1 {} {0.251870003192 0.375469274182 0.326921215203} H4 19 1
1 {} {0.288764565182 0.37951062152 0.234332637872} H5 20 1
1 {} {0.230268291609 0.381514948207 0.216343373008} H6 21 1
1 {} {0.100341293639 0.463715300302 0.161035134347} H7 22 1
1 {} {0.111274216535 0.439750281064 0.273282718537} H8 23 1
1 {} {0.149236830418 0.417672598688 0.187511437555} H9 24 1
1 {} {0.164337545456 0.586154680241 0.0913921281965} H10 25 1
1 {} {0.0946675884924 0.585932418752 0.28195246191} H11 26 1
1 {} {0.366926683576 0.560993910732 0.254253722869} H12 27 1
1 {} {0.349365284227 0.599832698534 0.405235925784} H13 28 1
1 {} {0.463662291565 0.423940993563 0.397340608444} H14 29 1
1 {} {0.441755699753 0.459002463177 0.247926636991} H15 30 1
1 {} {0.333457205701 0.374696474967 0.428218585212} H16 31 1
1 {} {0.404380354689 0.389556804484 0.507783794087} H17 32 1
1 {} {0.304086956764 0.478016341276 0.542860898338} H18 33 1
1 {} {0.351663105612 0.4920638621 0.597898098251} H19 34 1
1 {} {0.484563378616 0.571022134388 0.304928090969} H20 35 1
1 {} {0.467351816371 0.578349777861 0.410791293362} H21 36 1
6 {} {0.655141815639 0.637180662211 0.502786790609} C4 37 1
14 {} {0.615639490937 0.573311756965 0.455050683189} Si6 38 1
14 {} {0.652713378235 0.723823523452 0.457965620702} Si7 39 1
8 {} {0.613158923788 0.581611766342 0.345410221422} O5 40 1
8 {} {0.635409335112 0.498574199259 0.479227233479} O6 41 1
6 {} {0.558572661127 0.57940212737 0.504314095444} C5 42 1
6 {} {0.605148434539 0.774264147183 0.502742723456} C6 43 1
8 {} {0.648411183103 0.712996094486 0.347481407295} O7 44 1
8 {} {0.700312781094 0.765231154442 0.473482416429} O8 45 1
14 {} {0.645977688825 0.420686943922 0.45131189629} Si8 46 1
7 {} {0.600650163316 0.368488226729 0.469516116075} N4 47 1
14 {} {0.581070201697 0.319255718288 0.380797455208} Si9 48 1
14 {} {0.57591540269 0.365056160036 0.575739446214} Si10 49 1
7 {} {0.611185611262 0.383954275169 0.662552084135} N5 50 1
7 {} {0.615975043913 0.256461083545 0.343381371595} N6 51 1
1 {} {0.651009515215 0.63865010359 0.575875403748} H22 52 1
1 {} {0.689217503907 0.618462157641 0.490286956154} H23 53 1
1 {} {0.625591194156 0.623858432988 0.323480150612} H24 54 1
1 {} {0.558631841868 0.569576284349 0.576482426408} H25 55 1
1 {} {0.536604721469 0.542339935689 0.4724860972} H26 56 1
1 {} {0.544083467375 0.629307251895 0.493231367106} H27 57 1
1 {} {0.604405481593 0.824669273062 0.473299342157} H28 58 1
1 {} {0.607197317878 0.779820444957 0.575674917703} H29 59 1
1 {} {0.573077037502 0.750117238493 0.487561178416} H30 60 1
1 {} {0.656485848873 0.75036221039 0.309523719912} H31 61 1
1 {} {0.700682159891 0.800197155562 0.518217523206} H32 62 1
1 {} {0.657458150706 0.415615958893 0.35459666596} H33 63 1
1 {} {0.685154611582 0.40031220768 0.506208502541} H34 64 1
1 {} {0.539290293749 0.287414450337 0.413812300915} H35 65 1
1 {} {0.572897821801 0.362186858663 0.301348956227} H36 66 1
1 {} {0.538688829173 0.414392809945 0.582291638802} H37 67 1
1 {} {0.558801006406 0.295623399805 0.587676438052} H38 68 1
1 {} {0.617639393795 0.432567318149 0.677815745341} H39 69 1
1 {} {0.638178306882 0.354803475419 0.676083129326} H40 70 1
1 {} {0.640619021787 0.267604555423 0.29920673446} H41 71 1
1 {} {0.62551826306 0.21869959605 0.38462165574} 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
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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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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