iterations/neb0_image05_iter49.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_image05
@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 {} {0.213642126878 0.527193682425 0.322989487118} C1 1 1
14 {} {0.267455177724 0.48986326183 0.281638948131} Si1 2 1
14 {} {0.166940882412 0.535503462226 0.24242335941} Si2 3 1
8 {} {0.279982481629 0.521739279696 0.182813473597} O1 4 1
8 {} {0.30690061253 0.511140438605 0.35302154769} O2 5 1
6 {} {0.265490706867 0.396586207237 0.275157026375} C2 6 1
6 {} {0.13545329124 0.455783973699 0.224728673739} C3 7 1
8 {} {0.191211160626 0.561844654765 0.14826845222} O3 8 1
8 {} {0.131559069776 0.596089051347 0.270568454163} O4 9 1
14 {} {0.358577672346 0.539588758362 0.357846172426} Si3 10 1
7 {} {0.392453731366 0.475474165386 0.398260679457} N1 11 1
14 {} {0.445703610707 0.473589257365 0.351620100039} Si4 12 1
14 {} {0.373100847392 0.421803513835 0.482395370418} Si5 13 1
7 {} {0.343892305802 0.459772414479 0.568088511931} N2 14 1
7 {} {0.461855224589 0.557500886344 0.347953330467} N3 15 1
1 {} {0.202073414442 0.498762281538 0.381702355568} H1 16 1
1 {} {0.221666610059 0.578018634959 0.347035704499} H2 17 1
1 {} {0.254882401567 0.543169728695 0.152777113426} H3 18 1
1 {} {0.260172326426 0.373414810005 0.340780151039} H4 19 1
1 {} {0.297145271506 0.377514175868 0.248261895129} H5 20 1
1 {} {0.238691579637 0.379974249742 0.230156411073} H6 21 1
1 {} {0.108917516582 0.462281282658 0.174770259769} H7 22 1
1 {} {0.119797015031 0.438373676045 0.286995374766} H8 23 1
1 {} {0.157563039247 0.415554142512 0.201216489838} H9 24 1
1 {} {0.172390004384 0.584925322437 0.10510435133} H10 25 1
1 {} {0.103109295865 0.583297162394 0.296366706824} H11 26 1
1 {} {0.374838363909 0.559349588886 0.268147668781} H12 27 1
1 {} {0.35784900034 0.598201110385 0.419499802837} H13 28 1
1 {} {0.472151796949 0.426371299893 0.407684318195} H14 29 1
1 {} {0.448422774686 0.450828496791 0.256999437922} H15 30 1
1 {} {0.341485536587 0.372172606932 0.442596754618} H16 31 1
1 {} {0.412814584798 0.387939899876 0.521334231759} H17 32 1
1 {} {0.312447303245 0.476521517732 0.556708395114} H18 33 1
1 {} {0.359889335442 0.490853935987 0.611776531381} H19 34 1
1 {} {0.489986833217 0.566079136007 0.314710356998} H20 35 1
1 {} {0.462836162533 0.579673805262 0.41020077105} H21 36 1
6 {} {0.649866054415 0.639919762703 0.489154022046} C4 37 1
14 {} {0.609839310733 0.576151852274 0.44502808723} Si6 38 1
14 {} {0.64487216424 0.725993162472 0.443597635562} Si7 39 1
8 {} {0.602542954358 0.584472748707 0.336900859398} O5 40 1
8 {} {0.628682496239 0.500367761126 0.465657956382} O6 41 1
6 {} {0.555071295061 0.581842481077 0.501612277249} C5 42 1
6 {} {0.596836923649 0.775907416915 0.488835652143} C6 43 1
8 {} {0.640114654422 0.714850719989 0.333507423975} O7 44 1
8 {} {0.692412155859 0.768421687464 0.458878253593} O8 45 1
14 {} {0.637864170857 0.422269729847 0.438469219775} Si8 46 1
7 {} {0.592053973388 0.369874366617 0.454734035622} N4 47 1
14 {} {0.572700598596 0.321118867352 0.36767805485} Si9 48 1
14 {} {0.567160017496 0.366567301528 0.562073317026} Si10 49 1
7 {} {0.603736361003 0.385835643993 0.649511100139} N5 50 1
7 {} {0.606872181547 0.258209948697 0.328785922185} N6 51 1
1 {} {0.644004164609 0.640742863591 0.56167339615} H22 52 1
1 {} {0.68430362339 0.622660097475 0.477287779299} H23 53 1
1 {} {0.615997265209 0.624532202758 0.310725516713} H24 54 1
1 {} {0.555875733665 0.576109099118 0.575054779127} H25 55 1
1 {} {0.537409851702 0.539092746757 0.472496779444} H26 56 1
1 {} {0.537944261828 0.628140637713 0.485150826183} H27 57 1
1 {} {0.595989539547 0.826424214951 0.459401830417} H28 58 1
1 {} {0.598888578408 0.781645061668 0.561789562603} H29 59 1
1 {} {0.564709028206 0.751855182909 0.473780138984} H30 60 1
1 {} {0.648031246799 0.751799484451 0.294903214039} H31 61 1
1 {} {0.692492880789 0.802442570059 0.504396323086} H32 62 1
1 {} {0.649002634706 0.417294859373 0.340745830389} H33 63 1
1 {} {0.676995538494 0.40185789032 0.492653260777} H34 64 1
1 {} {0.530695623008 0.289006006582 0.400577903771} H35 65 1
1 {} {0.564391168815 0.364024289754 0.287630544128} H36 66 1
1 {} {0.530088153681 0.415484663931 0.569699441945} H37 67 1
1 {} {0.550379453586 0.29693932394 0.573781079138} H38 68 1
1 {} {0.608731148705 0.433598152959 0.663956746917} H39 69 1
1 {} {0.629227651361 0.356718742823 0.662118785039} H40 70 1
1 {} {0.631863016316 0.269021171672 0.284944933122} H41 71 1
1 {} {0.616682881951 0.219360349016 0.370016998155} 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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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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