iterations/neb0_image02_iter46.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 {} {0.205346401271 0.529056094357 0.309493503279} C1 1 1
14 {} {0.259199819857 0.491418993996 0.268358591569} Si1 2 1
14 {} {0.158412075666 0.537197710065 0.229033997765} Si2 3 1
8 {} {0.271501187989 0.523167750944 0.16907852015} O1 4 1
8 {} {0.299011041985 0.511815917378 0.338367867921} O2 5 1
6 {} {0.256874696819 0.398170225634 0.261970808327} C2 6 1
6 {} {0.126695734521 0.457536541025 0.211397882477} C3 7 1
8 {} {0.182393659174 0.562388632836 0.134253937925} O3 8 1
8 {} {0.123244601599 0.598041722341 0.257406956533} O4 9 1
14 {} {0.350892883317 0.541433310266 0.344732436361} Si3 10 1
7 {} {0.385637839286 0.47854693963 0.386342899846} N1 11 1
14 {} {0.439643941768 0.47598356615 0.343817301658} Si4 12 1
14 {} {0.365346848349 0.424130871872 0.469234134224} Si5 13 1
7 {} {0.335438967993 0.46095376864 0.554146263899} N2 14 1
7 {} {0.4615682784 0.555622850996 0.349940040934} N3 15 1
1 {} {0.193605498657 0.500753675576 0.368028337771} H1 16 1
1 {} {0.213218674045 0.579978972991 0.333148855628} H2 17 1
1 {} {0.246506287869 0.544737372721 0.139021109482} H3 18 1
1 {} {0.25156779967 0.374721642706 0.327494014383} H4 19 1
1 {} {0.288663287001 0.379207530219 0.235134704326} H5 20 1
1 {} {0.230148913508 0.381897450121 0.216714288295} H6 21 1
1 {} {0.100378171578 0.464063673674 0.161017907061} H7 22 1
1 {} {0.1108840371 0.439848050653 0.273348201291} H8 23 1
1 {} {0.148981178406 0.417521220833 0.187823942811} H9 24 1
1 {} {0.163709607982 0.586475607305 0.0915407401749} H10 25 1
1 {} {0.0946299006958 0.585355018769 0.282945685165} H11 26 1
1 {} {0.367272508617 0.561596738759 0.255254286694} H12 27 1
1 {} {0.349432133794 0.599914632913 0.405764100551} H13 28 1
1 {} {0.463566945826 0.423186769218 0.396338505837} H14 29 1
1 {} {0.441561936778 0.458031936776 0.247364618011} H15 30 1
1 {} {0.334031770661 0.374745358896 0.42792265924} H16 31 1
1 {} {0.40488370349 0.389523116636 0.507721134082} H17 32 1
1 {} {0.304125203922 0.477185354944 0.542053378448} H18 33 1
1 {} {0.351199798679 0.492560752972 0.597935340378} H19 34 1
1 {} {0.485200506418 0.570324881705 0.303993595231} H20 35 1
1 {} {0.466559716703 0.578289512754 0.409037550242} H21 36 1
6 {} {0.655454109794 0.637670222492 0.502473004495} C4 37 1
14 {} {0.615722831158 0.573763067138 0.45598751462} Si6 38 1
14 {} {0.652548853609 0.724323200085 0.457720205605} Si7 39 1
8 {} {0.611938428586 0.582085977094 0.34658000277} O5 40 1
8 {} {0.636154677156 0.498867125273 0.479481198009} O6 41 1
6 {} {0.558991628263 0.579232084636 0.506589414504} C5 42 1
6 {} {0.604988893907 0.774704710562 0.502848910672} C6 43 1
8 {} {0.648259815047 0.712897360927 0.347281383461} O7 44 1
8 {} {0.700029758681 0.766500023237 0.47256632745} O8 45 1
14 {} {0.645929821511 0.42070177126 0.451279855148} Si8 46 1
7 {} {0.601083117607 0.36905797131 0.471120040463} N4 47 1
14 {} {0.581597187018 0.31864775984 0.379969628692} Si9 48 1
14 {} {0.574751427723 0.363759091127 0.570855246804} Si10 49 1
7 {} {0.614233829299 0.385073421927 0.664750177812} N5 50 1
7 {} {0.614679910241 0.257212174961 0.341163451738} N6 51 1
1 {} {0.651377264664 0.638803556159 0.575601049621} H22 52 1
1 {} {0.689579486613 0.619632566937 0.489465739533} H23 53 1
1 {} {0.625111533116 0.623407613884 0.323705652609} H24 54 1
1 {} {0.558445456274 0.570496126339 0.578837705256} H25 55 1
1 {} {0.537604591489 0.541425193365 0.474826353977} H26 56 1
1 {} {0.544038044309 0.628720708253 0.49386644037} H27 57 1
1 {} {0.604336246383 0.825033941326 0.473140214869} H28 58 1
1 {} {0.607081952268 0.780503184339 0.575751167096} H29 59 1
1 {} {0.572810519387 0.750629337433 0.487929070145} H30 60 1
1 {} {0.656621503879 0.750251609265 0.309023072461} H31 61 1
1 {} {0.70047194731 0.800322537063 0.517510460875} H32 62 1
1 {} {0.657542561397 0.415865782151 0.354786840737} H33 63 1
1 {} {0.685605866219 0.40060566427 0.506957750473} H34 64 1
1 {} {0.539201158485 0.288479764843 0.414050710264} H35 65 1
1 {} {0.573057834615 0.363000887895 0.300935219641} H36 66 1
1 {} {0.538534640065 0.41293424211 0.583245512803} H37 67 1
1 {} {0.559510265444 0.294903048201 0.587863269138} H38 68 1
1 {} {0.616812086142 0.431822267013 0.677273943405} H39 69 1
1 {} {0.637235129331 0.355832047568 0.676096564459} H40 70 1
1 {} {0.640088439216 0.267274905685 0.297972799972} H41 71 1
1 {} {0.624911553289 0.217477764458 0.383124237007} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Table string {{}}
Type string atom
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@data
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