iterations/neb0_image02_iter45.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 {} {0.205135721298 0.528998979968 0.309613478233} C1 1 1
14 {} {0.258972436673 0.49168787199 0.268310984715} Si1 2 1
14 {} {0.158326787091 0.537145793624 0.228899425181} Si2 3 1
8 {} {0.271460523482 0.523796252938 0.169834912101} O1 4 1
8 {} {0.299300479188 0.51191180416 0.33865893656} O2 5 1
6 {} {0.256989871904 0.39853746448 0.261510764025} C2 6 1
6 {} {0.126752717487 0.457442485063 0.211240744232} C3 7 1
8 {} {0.182591270111 0.562607137745 0.134304957967} O3 8 1
8 {} {0.123141070714 0.598196930979 0.256746116181} O4 9 1
14 {} {0.350653328314 0.541200715242 0.344446049629} Si3 10 1
7 {} {0.385462760725 0.47837152526 0.386045704038} N1 11 1
14 {} {0.439593944573 0.476007349327 0.34420328316} Si4 12 1
14 {} {0.36518854295 0.423973349186 0.468869238081} Si5 13 1
7 {} {0.335597489691 0.46118177937 0.554134478163} N2 14 1
7 {} {0.461586340464 0.555665983174 0.350211583652} N3 15 1
1 {} {0.193554948526 0.500348999682 0.368029669407} H1 16 1
1 {} {0.213173319282 0.579828558239 0.333466043322} H2 17 1
1 {} {0.246346539344 0.544924315144 0.139079016718} H3 18 1
1 {} {0.251761149905 0.375051177773 0.326958247659} H4 19 1
1 {} {0.288667273464 0.379275838822 0.234858967246} H5 20 1
1 {} {0.230232258502 0.381716246374 0.216618146608} H6 21 1
1 {} {0.100346470222 0.463957075896 0.160966682189} H7 22 1
1 {} {0.111084672458 0.439829919251 0.273376504441} H8 23 1
1 {} {0.14914710478 0.417580674588 0.187647046872} H9 24 1
1 {} {0.164058997449 0.586266611504 0.091582636198} H10 25 1
1 {} {0.0946799390458 0.585643265022 0.282433459523} H11 26 1
1 {} {0.367053386495 0.561262019922 0.254934533461} H12 27 1
1 {} {0.349419573525 0.599799551759 0.405361651728} H13 28 1
1 {} {0.46357643 0.423698611698 0.396746539319} H14 29 1
1 {} {0.441687347979 0.458549917943 0.247762802035} H15 30 1
1 {} {0.333805248045 0.374854769077 0.428159820178} H16 31 1
1 {} {0.404639398992 0.389470692988 0.507716779549} H17 32 1
1 {} {0.30407948184 0.477699342156 0.542540847421} H18 33 1
1 {} {0.351346987717 0.492263819117 0.597767690447} H19 34 1
1 {} {0.48479262872 0.57073436154 0.304870979356} H20 35 1
1 {} {0.467022423082 0.578417653163 0.409719467978} H21 36 1
6 {} {0.655228857959 0.637336018196 0.502569994156} C4 37 1
14 {} {0.615696412237 0.573330346826 0.455546769813} Si6 38 1
14 {} {0.65261418109 0.723944387519 0.45787157413} Si7 39 1
8 {} {0.612524353938 0.581854292267 0.345914542335} O5 40 1
8 {} {0.635819308654 0.498811328105 0.479290484953} O6 41 1
6 {} {0.558788437006 0.579394164595 0.505549672618} C5 42 1
6 {} {0.605092789101 0.774516104774 0.502880729839} C6 43 1
8 {} {0.648382091269 0.71296033115 0.347327020829} O7 44 1
8 {} {0.700108677394 0.76579919584 0.472899192925} O8 45 1
14 {} {0.646077667451 0.420835577666 0.451706227254} Si8 46 1
7 {} {0.600856095756 0.368432005873 0.469273474527} N4 47 1
14 {} {0.581380695795 0.319316082884 0.380824395566} Si9 48 1
14 {} {0.575804980425 0.364782904552 0.574807085928} Si10 49 1
7 {} {0.611630722461 0.384103486221 0.661991318588} N5 50 1
7 {} {0.6155471873 0.25635285949 0.342373340883} N6 51 1
1 {} {0.651197835748 0.638691556203 0.575637837789} H22 52 1
1 {} {0.689399308874 0.619109585901 0.489920003864} H23 53 1
1 {} {0.625391744357 0.623695811837 0.323485507822} H24 54 1
1 {} {0.558449569986 0.57004863393 0.577817465978} H25 55 1
1 {} {0.537218433886 0.541921227729 0.473622164309} H26 56 1
1 {} {0.544053120142 0.629002178037 0.49356816771} H27 57 1
1 {} {0.604349258807 0.824849389814 0.47313799627} H28 58 1
1 {} {0.607105971888 0.780154600997 0.575849905604} H29 59 1
1 {} {0.572997128132 0.750425882057 0.487744772098} H30 60 1
1 {} {0.656551602044 0.750291937201 0.309258759678} H31 61 1
1 {} {0.700591179944 0.800348298739 0.517962222544} H32 62 1
1 {} {0.657445787637 0.415710282764 0.354547518479} H33 63 1
1 {} {0.685314815563 0.400486399974 0.506535682004} H34 64 1
1 {} {0.539343037958 0.288040350234 0.413811980069} H35 65 1
1 {} {0.572962673212 0.362491800937 0.301306706415} H36 66 1
1 {} {0.538501854764 0.413796545311 0.582912863711} H37 67 1
1 {} {0.559105686196 0.295050378184 0.587838256162} H38 68 1
1 {} {0.617374635066 0.432616131257 0.677678063137} H39 69 1
1 {} {0.638159645417 0.355006890446 0.676409092698} H40 70 1
1 {} {0.640278677728 0.26753627128 0.298612179893} H41 71 1
1 {} {0.625104589581 0.218360793672 0.383697012171} 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end