iterations/neb0_image06_iter15.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_image06
@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 {} {0.215516244285 0.526801762557 0.326706361473} C1 1 1
14 {} {0.26945844177 0.489825103339 0.284945509836} Si1 2 1
14 {} {0.168823946782 0.53525293366 0.245709907669} Si2 3 1
8 {} {0.282040308173 0.522880939175 0.187105409819} O1 4 1
8 {} {0.309452370932 0.510159547976 0.355829982577} O2 5 1
6 {} {0.267500251614 0.396640929276 0.277905886918} C2 6 1
6 {} {0.137273661895 0.455558117599 0.227978470853} C3 7 1
8 {} {0.193341130857 0.561180522305 0.151502394481} O3 8 1
8 {} {0.133480010073 0.596336247699 0.272687096432} O4 9 1
14 {} {0.360938460175 0.539030420084 0.360982238697} Si3 10 1
7 {} {0.395530103788 0.476048671362 0.402726792868} N1 11 1
14 {} {0.449472074674 0.474083232542 0.36087128084} Si4 12 1
14 {} {0.375224842984 0.421948170219 0.485602939623} Si5 13 1
7 {} {0.346126694791 0.459696791853 0.570856580534} N2 14 1
7 {} {0.47024479259 0.554513819625 0.365207894782} N3 15 1
1 {} {0.203914867456 0.498188328117 0.385187507859} H1 16 1
1 {} {0.223369323368 0.5776264675 0.350889807549} H2 17 1
1 {} {0.256523433833 0.543023309242 0.156356362803} H3 18 1
1 {} {0.262338283246 0.373643454456 0.343731025715} H4 19 1
1 {} {0.299213160668 0.377591166389 0.25114721148} H5 20 1
1 {} {0.240719626224 0.379533764708 0.233223955577} H6 21 1
1 {} {0.110759931241 0.461771202701 0.177927169774} H7 22 1
1 {} {0.121747392916 0.437829355689 0.290184249557} H8 23 1
1 {} {0.159692146114 0.415766218838 0.204373636771} H9 24 1
1 {} {0.174829578329 0.584214896457 0.108262427645} H10 25 1
1 {} {0.105089309242 0.584046855487 0.298759088691} H11 26 1
1 {} {0.377287130138 0.558994396028 0.271151530452} H12 27 1
1 {} {0.359790810878 0.597835842409 0.422020145835} H13 28 1
1 {} {0.474115190066 0.422486955937 0.414164763738} H14 29 1
1 {} {0.452220264937 0.45695420312 0.264655610505} H15 30 1
1 {} {0.343815309499 0.372765012853 0.445142011222} H16 31 1
1 {} {0.414748460093 0.387663634339 0.524636634574} H17 32 1
1 {} {0.314535937579 0.476193434731 0.559852810872} H18 33 1
1 {} {0.362137511122 0.490097037442 0.614782904575} H19 34 1
1 {} {0.494632153395 0.569027480596 0.322040576889} H20 35 1
1 {} {0.476072146724 0.576575968845 0.42516615916} H21 36 1
6 {} {0.644803501765 0.639080255157 0.485893826522} C4 37 1
14 {} {0.605604881847 0.575332364495 0.438410401821} Si6 38 1
14 {} {0.642329558895 0.725653705974 0.44106656942} Si7 39 1
8 {} {0.6026924371 0.583518598526 0.32856517115} O5 40 1
8 {} {0.624936265062 0.500445472668 0.462288525709} O6 41 1
6 {} {0.549298148343 0.581841078382 0.489024741038} C5 42 1
6 {} {0.594737576079 0.776134466101 0.485798165504} C6 43 1
8 {} {0.638075282353 0.714860749691 0.330566394166} O7 44 1
8 {} {0.689885772469 0.767047332958 0.456781843503} O8 45 1
14 {} {0.635478684788 0.422523752049 0.434424734481} Si8 46 1
7 {} {0.590191565671 0.370385032529 0.452625821319} N4 47 1
14 {} {0.570691267713 0.321027483088 0.36404300392} Si9 48 1
14 {} {0.565358653654 0.36708234333 0.558770197174} Si10 49 1
7 {} {0.600730036206 0.385818799719 0.645753908774} N5 50 1
7 {} {0.60561745036 0.258417948491 0.326637926245} N6 51 1
1 {} {0.640537937132 0.640549774992 0.558947714912} H22 52 1
1 {} {0.678817153131 0.620314300248 0.473494895784} H23 53 1
1 {} {0.615187858791 0.625788134691 0.306603463532} H24 54 1
1 {} {0.548647584475 0.571627487395 0.560749547591} H25 55 1
1 {} {0.52834061748 0.543861386711 0.457332478868} H26 56 1
1 {} {0.534002343039 0.631056620672 0.476637983547} H27 57 1
1 {} {0.593968506951 0.82656521971 0.456406486181} H28 58 1
1 {} {0.596785748552 0.781651419009 0.558753506017} H29 59 1
1 {} {0.56265847936 0.751992649432 0.470627923522} H30 60 1
1 {} {0.646043861113 0.752307428657 0.292643430973} H31 61 1
1 {} {0.690276260203 0.802088783299 0.501378940103} H32 62 1
1 {} {0.6470311724 0.417540106031 0.337653030231} H33 63 1
1 {} {0.674682600049 0.402252420906 0.489234002604} H34 64 1
1 {} {0.528864641141 0.289213824779 0.396925223839} H35 65 1
1 {} {0.562445058745 0.364036824707 0.284537248896} H36 66 1
1 {} {0.528287798193 0.416507991673 0.565522665002} H37 67 1
1 {} {0.54828643927 0.297600868885 0.570851535649} H38 68 1
1 {} {0.607266214351 0.434425433475 0.661015171761} H39 69 1
1 {} {0.627756570506 0.356707939678 0.659182290454} H40 70 1
1 {} {0.630231886911 0.269555804696 0.282472696402} H41 71 1
1 {} {0.615152750167 0.22070296196 0.367912306607} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end