iterations/neb0_image04_iter13.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_image04
@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 {} {0.210268684029 0.527763348969 0.318219030676} C1 1 1
14 {} {0.264193484539 0.490775968405 0.276422043947} Si1 2 1
14 {} {0.163581109348 0.536259713379 0.237232133944} Si2 3 1
8 {} {0.276787165753 0.523858065229 0.178603509735} O1 4 1
8 {} {0.304172579703 0.511058497909 0.34735605081} O2 5 1
6 {} {0.262237472185 0.397601136844 0.269386418572} C2 6 1
6 {} {0.132038196181 0.456546039247 0.219504796914} C3 7 1
8 {} {0.188079458315 0.562077151743 0.142943667904} O3 8 1
8 {} {0.128236410194 0.597367181668 0.264176397117} O4 9 1
14 {} {0.355654464502 0.539998922067 0.352487150782} Si3 10 1
7 {} {0.390373448351 0.477073456963 0.394133012976} N1 11 1
14 {} {0.444696317487 0.475406096089 0.353065445963} Si4 12 1
14 {} {0.370021968742 0.422865212896 0.476917996278} Si5 13 1
7 {} {0.340895351666 0.460672241057 0.562291134742} N2 14 1
7 {} {0.466478863886 0.555215127511 0.358906731343} N3 15 1
1 {} {0.198663420582 0.499147263821 0.376698503429} H1 16 1
1 {} {0.21811432137 0.578591487024 0.342400683102} H2 17 1
1 {} {0.251264423075 0.543988864485 0.147859464487} H3 18 1
1 {} {0.257081611539 0.37461175082 0.335220186424} H4 19 1
1 {} {0.293953774119 0.378564508679 0.242627881513} H5 20 1
1 {} {0.23546577558 0.380490434256 0.224696440758} H6 21 1
1 {} {0.10552290835 0.462729537024 0.169439469982} H7 22 1
1 {} {0.116500049389 0.438787955838 0.281683834805} H8 23 1
1 {} {0.154441981908 0.416738900123 0.19587584794} H9 24 1
1 {} {0.169582963611 0.585182170151 0.0997442404048} H10 25 1
1 {} {0.0998487896308 0.585026103681 0.290236233134} H11 26 1
1 {} {0.372051002819 0.559949527863 0.262619865717} H12 27 1
1 {} {0.354532188574 0.598820003768 0.413528300241} H13 28 1
1 {} {0.468863603374 0.423180907428 0.405803097977} H14 29 1
1 {} {0.446949566967 0.458125425616 0.256417662252} H15 30 1
1 {} {0.338548329167 0.373709243481 0.436621422491} H16 31 1
1 {} {0.409499248181 0.388613456945 0.516173975253} H17 32 1
1 {} {0.309279132048 0.477153876257 0.551362664591} H18 33 1
1 {} {0.356897770326 0.491060112093 0.60630020701} H19 34 1
1 {} {0.489645720566 0.570120267797 0.313486824565} H20 35 1
1 {} {0.472338393259 0.57739698328 0.418784523166} H21 36 1
6 {} {0.649948909941 0.638072542923 0.494442849379} C4 37 1
14 {} {0.610516168435 0.574256146338 0.446614182162} Si6 38 1
14 {} {0.64756864641 0.72470712572 0.449593423439} Si7 39 1
8 {} {0.608067746169 0.582528259901 0.336910247285} O5 40 1
8 {} {0.630167621864 0.499490242962 0.470834880452} O6 41 1
6 {} {0.553554679988 0.580450119828 0.496010036171} C5 42 1
6 {} {0.599984445568 0.775176363953 0.494303828439} C6 43 1
8 {} {0.643294432135 0.713945019494 0.339123100687} O7 44 1
8 {} {0.695167627522 0.766084787961 0.465256414175} O8 45 1
14 {} {0.640747308563 0.421600703308 0.442953479495} Si8 46 1
7 {} {0.595402815153 0.369436329208 0.461061907801} N4 47 1
14 {} {0.575852824367 0.320199497669 0.372514444294} Si9 48 1
14 {} {0.570733868537 0.366113295054 0.5675411506} Si10 49 1
7 {} {0.605952559648 0.384864270709 0.654512768896} N5 50 1
7 {} {0.610887734964 0.257513457258 0.335224013944} N6 51 1
1 {} {0.64579879327 0.639597164566 0.567516400696} H22 52 1
1 {} {0.684004034646 0.619296846582 0.481997399618} H23 53 1
1 {} {0.620454128003 0.624850837707 0.315070872521} H24 54 1
1 {} {0.553571493433 0.570473742259 0.568088583346} H25 55 1
1 {} {0.531715449358 0.543307335823 0.464175620098} H26 56 1
1 {} {0.538986094202 0.630293555023 0.484847849581} H27 57 1
1 {} {0.599228869636 0.825607626488 0.464910159292} H28 58 1
1 {} {0.602038912345 0.780687464809 0.567250037517} H29 59 1
1 {} {0.567914546573 0.751013969017 0.479118628424} H30 60 1
1 {} {0.65129298667 0.751345029515 0.301155667262} H31 61 1
1 {} {0.695533467764 0.801117309263 0.50988215054} H32 62 1
1 {} {0.652289505354 0.416561555993 0.34619108834} H33 63 1
1 {} {0.679943058309 0.401231365296 0.497739205667} H34 64 1
1 {} {0.534086476188 0.288201901546 0.40537491828} H35 65 1
1 {} {0.567683987556 0.363060690504 0.292927179249} H36 66 1
1 {} {0.533543632868 0.415490739265 0.573763065389} H37 67 1
1 {} {0.553545974 0.29666756997 0.579228189696} H38 68 1
1 {} {0.612532284023 0.433463881221 0.669417522031} H39 69 1
1 {} {0.632975668899 0.355770316228 0.66760321803} H40 70 1
1 {} {0.635504087615 0.268573546874 0.290962360618} H41 71 1
1 {} {0.620427060357 0.219725392005 0.376464430965} 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
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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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