iterations/neb0_image03_iter20.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_image03
@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 {} {0.207701693112 0.528234740546 0.314020489957} C1 1 1
14 {} {0.261616873742 0.491235992367 0.272242181915} Si1 2 1
14 {} {0.161007672933 0.536704710979 0.233040166025} Si2 3 1
8 {} {0.274169394462 0.524222862099 0.17436980606} O1 4 1
8 {} {0.301637792458 0.511513154754 0.343104478345} O2 5 1
6 {} {0.259637876947 0.398059179765 0.265245470493} C2 6 1
6 {} {0.129445531688 0.457015752049 0.215286939448} C3 7 1
8 {} {0.185526015455 0.562546441751 0.1387514287} O3 8 1
8 {} {0.12568956327 0.597848042943 0.260057921721} O4 9 1
14 {} {0.35308636715 0.540435775306 0.348338842813} Si3 10 1
7 {} {0.387802866228 0.477541077641 0.389987815465} N1 11 1
14 {} {0.442179641017 0.475865380997 0.348896796335} Si4 12 1
14 {} {0.367444704276 0.423333859978 0.472725646746} Si5 13 1
7 {} {0.338302028326 0.461122213727 0.558135937535} N2 14 1
7 {} {0.463990069502 0.555699661002 0.354793867796} N3 15 1
1 {} {0.196078540558 0.499621536871 0.372508111139} H1 16 1
1 {} {0.215550270482 0.57908051592 0.338162980731} H2 17 1
1 {} {0.248691385538 0.544476957893 0.143625323824} H3 18 1
1 {} {0.254479635007 0.375038349962 0.33105458839} H4 19 1
1 {} {0.291350651795 0.379020693443 0.238482904821} H5 20 1
1 {} {0.232862600963 0.38097870616 0.220522998973} H6 21 1
1 {} {0.102932685636 0.463238950562 0.165228252229} H7 22 1
1 {} {0.113901557242 0.439297186718 0.277474845983} H8 23 1
1 {} {0.151844364774 0.417200410404 0.191686099371} H9 24 1
1 {} {0.166994305614 0.585656035673 0.095601660297} H10 25 1
1 {} {0.0972894980506 0.585486437775 0.286049244974} H11 26 1
1 {} {0.369485469319 0.560464547141 0.258500675379} H12 27 1
1 {} {0.351947089649 0.599338023743 0.409417295594} H13 28 1
1 {} {0.4662635351 0.423622633852 0.401552437138} H14 29 1
1 {} {0.444341156325 0.458531333506 0.252097755601} H15 30 1
1 {} {0.335979581098 0.374186176213 0.432419459735} H16 31 1
1 {} {0.406916376798 0.389072549128 0.511964696005} H17 32 1
1 {} {0.306689281287 0.477616965458 0.547155900898} H18 33 1
1 {} {0.354286195094 0.491551923912 0.602084654398} H19 34 1
1 {} {0.487096164539 0.570568675111 0.30920460115} H20 35 1
1 {} {0.469775826725 0.577886848786 0.414743694647} H21 36 1
6 {} {0.652545840558 0.637649110223 0.498625541627} C4 37 1
14 {} {0.61309649311 0.573783288248 0.450771515082} Si6 38 1
14 {} {0.650149233141 0.724233032012 0.453740129573} Si7 39 1
8 {} {0.61060250749 0.582092454004 0.341124710873} O5 40 1
8 {} {0.632810708662 0.499073263719 0.475003786171} O6 41 1
6 {} {0.556096510649 0.579938053434 0.500164366371} C5 42 1
6 {} {0.602575881996 0.774702935052 0.498504158857} C6 43 1
8 {} {0.645988922131 0.713453433416 0.343278168823} O7 44 1
8 {} {0.697787203179 0.765632889155 0.469439869339} O8 45 1
14 {} {0.643368298803 0.421179069403 0.447217644414} Si8 46 1
7 {} {0.597995772677 0.36888456393 0.465054206414} N4 47 1
14 {} {0.578430020043 0.31982674055 0.376785968499} Si9 48 1
14 {} {0.573339948393 0.365624718863 0.571952399854} Si10 49 1
7 {} {0.608473965524 0.384377899517 0.65850322105} N5 50 1
7 {} {0.613429715991 0.256990628927 0.339335811611} N6 51 1
1 {} {0.648390234851 0.639126365175 0.571702660519} H22 52 1
1 {} {0.686611842038 0.618882943592 0.486163806332} H23 53 1
1 {} {0.62302557048 0.624364665621 0.319228839384} H24 54 1
1 {} {0.556137441512 0.570041949908 0.57234712892} H25 55 1
1 {} {0.534211046657 0.542791196816 0.46831901881} H26 56 1
1 {} {0.541550525648 0.629799549595 0.489057099986} H27 57 1
1 {} {0.601804810556 0.825123401777 0.46909251632} H28 58 1
1 {} {0.60461588635 0.780238550175 0.571447980757} H29 59 1
1 {} {0.570509760571 0.750564057742 0.483328717119} H30 60 1
1 {} {0.653885158087 0.750879836329 0.305296574215} H31 61 1
1 {} {0.698106707287 0.800688892682 0.514087582807} H32 62 1
1 {} {0.654849180466 0.416093360828 0.350396642245} H33 63 1
1 {} {0.68251417969 0.400787399582 0.501927824706} H34 64 1
1 {} {0.536649262977 0.287773665802 0.40959454124} H35 65 1
1 {} {0.570259767607 0.362584221217 0.297200446894} H36 66 1
1 {} {0.536080852564 0.415000299066 0.578038164575} H37 67 1
1 {} {0.556142951881 0.296136030565 0.583461197002} H38 68 1
1 {} {0.615093244416 0.432978026397 0.673588468962} H39 69 1
1 {} {0.635556000398 0.355332907381 0.671826613932} H40 70 1
1 {} {0.638038812853 0.268123228283 0.295091936994} H41 71 1
1 {} {0.622959341473 0.219235991326 0.38057288566} 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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@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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@Columns Subset
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
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