iterations/neb0_image08_iter65.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_image08
@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 {} {0.226234809495 0.524464172092 0.346284677277} C1 1 1
14 {} {0.278679684104 0.486746284453 0.304782760917} Si1 2 1
14 {} {0.180684415947 0.533715557856 0.2663980128} Si2 3 1
8 {} {0.293536075705 0.516380247518 0.206128811763} O1 4 1
8 {} {0.310429171399 0.514093911391 0.387209304039} O2 5 1
6 {} {0.28027819416 0.393610031531 0.299819889836} C2 6 1
6 {} {0.150175575352 0.453402874472 0.24815619614} C3 7 1
8 {} {0.205929375314 0.561365080678 0.173657019614} O3 8 1
8 {} {0.145273629384 0.593804225042 0.295815909836} O4 9 1
14 {} {0.363714734967 0.532768518074 0.379534225647} Si3 10 1
7 {} {0.393912288175 0.459572558715 0.404022501556} N1 11 1
14 {} {0.441328747078 0.466655168231 0.331978077412} Si4 12 1
14 {} {0.383871324035 0.414301973017 0.503252184916} Si5 13 1
7 {} {0.35868869295 0.456808584264 0.589371864917} N2 14 1
7 {} {0.432237002669 0.553714713269 0.287888875603} N3 15 1
1 {} {0.2164904167 0.4959849465 0.405977020964} H1 16 1
1 {} {0.236931953279 0.574259397987 0.369967789946} H2 17 1
1 {} {0.269665295016 0.540583015709 0.175702880898} H3 18 1
1 {} {0.274983949623 0.370461646352 0.365525889097} H4 19 1
1 {} {0.312135298321 0.374837834472 0.273204126667} H5 20 1
1 {} {0.253786557129 0.376288416002 0.254537983515} H6 21 1
1 {} {0.1236633106 0.459648175426 0.198339073237} H7 22 1
1 {} {0.134771896204 0.436701521924 0.311094918051} H8 23 1
1 {} {0.172367252308 0.412969671293 0.22542682028} H9 24 1
1 {} {0.187170385678 0.582739045359 0.129399514946} H10 25 1
1 {} {0.117456768215 0.579140258401 0.321915343943} H11 26 1
1 {} {0.36944953243 0.552664135573 0.283910934358} H12 27 1
1 {} {0.374506588397 0.589008537118 0.439652473696} H13 28 1
1 {} {0.482893681587 0.463116064784 0.387976975504} H14 29 1
1 {} {0.444976875005 0.405722133725 0.261067115682} H15 30 1
1 {} {0.353044252411 0.360504054461 0.480504523453} H16 31 1
1 {} {0.42549209873 0.387165141232 0.542095461692} H17 32 1
1 {} {0.326746578364 0.473788684959 0.583263929513} H18 33 1
1 {} {0.374717123163 0.486336642015 0.634743481064} H19 34 1
1 {} {0.460207090793 0.579155160105 0.314012022432} H20 35 1
1 {} {0.402721670274 0.589391467214 0.291820715758} H21 36 1
6 {} {0.658094506531 0.648935980784 0.466537281632} C4 37 1
14 {} {0.614104813211 0.579211082073 0.441454301758} Si6 38 1
14 {} {0.63849423513 0.732761212499 0.418290857768} Si7 39 1
8 {} {0.581376276263 0.594112351709 0.351024074474} O5 40 1
8 {} {0.633183287906 0.501334890976 0.441038656063} O6 41 1
6 {} {0.573232715203 0.58051643316 0.539757258508} C5 42 1
6 {} {0.585329072447 0.774619512974 0.463654530411} C6 43 1
8 {} {0.629829001376 0.719541753029 0.309793393322} O7 44 1
8 {} {0.678863253715 0.789090682377 0.427344214728} O8 45 1
14 {} {0.627714832379 0.422703342711 0.414908073007} Si8 46 1
7 {} {0.578216367285 0.376312760992 0.432148122026} N4 47 1
14 {} {0.558044691388 0.325204220975 0.34555769901} Si9 48 1
14 {} {0.554735293424 0.368415754706 0.54092383794} Si10 49 1
7 {} {0.591240068746 0.385752048596 0.626332838171} N5 50 1
7 {} {0.591741154094 0.261221510712 0.305088542805} N6 51 1
1 {} {0.651821984918 0.652366804604 0.538978721427} H22 52 1
1 {} {0.694540448481 0.649998740128 0.468761840651} H23 53 1
1 {} {0.592225227478 0.622685655887 0.302250466541} H24 54 1
1 {} {0.585067307088 0.610401175618 0.594735896975} H25 55 1
1 {} {0.568415360797 0.527290935842 0.570126102583} H26 56 1
1 {} {0.54058909616 0.592059039457 0.510664767507} H27 57 1
1 {} {0.58287282504 0.825116488123 0.433862849485} H28 58 1
1 {} {0.584966095345 0.782954537795 0.536058078956} H29 59 1
1 {} {0.552975970041 0.751325681853 0.447507159781} H30 60 1
1 {} {0.632177582727 0.755534123879 0.266779746844} H31 61 1
1 {} {0.679827694263 0.814556831393 0.482007406569} H32 62 1
1 {} {0.63428316297 0.41558197001 0.316310927043} H33 63 1
1 {} {0.664593616596 0.394771924133 0.467216708664} H34 64 1
1 {} {0.516367334777 0.291436575845 0.376903574296} H35 65 1
1 {} {0.54905063586 0.36674431969 0.26487739516} H36 66 1
1 {} {0.518319213036 0.417737529682 0.556930840679} H37 67 1
1 {} {0.536185986674 0.29871017812 0.54975415331} H38 68 1
1 {} {0.594605323849 0.434106831573 0.643176277283} H39 69 1
1 {} {0.618554700566 0.359284954407 0.641424801497} H40 70 1
1 {} {0.616182210393 0.271888652811 0.259487355828} H41 71 1
1 {} {0.600704255146 0.221146614311 0.343699895663} 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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