iterations/neb0_image02_iter55.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 {} {0.205345841635 0.529100162993 0.30933425857} C1 1 1
14 {} {0.259411681842 0.491487314094 0.268526921288} Si1 2 1
14 {} {0.158347526752 0.536994307649 0.229006223609} Si2 3 1
8 {} {0.271530595819 0.522555019411 0.169399411853} O1 4 1
8 {} {0.299169316227 0.511925180882 0.338111117841} O2 5 1
6 {} {0.25687052017 0.398336424226 0.262104046464} C2 6 1
6 {} {0.126651769726 0.457457144396 0.211485276617} C3 7 1
8 {} {0.182290728949 0.562643289558 0.13403385795} O3 8 1
8 {} {0.123228297702 0.598055248895 0.257897936474} O4 9 1
14 {} {0.350969067095 0.541053836859 0.344805662201} Si3 10 1
7 {} {0.385550400718 0.478570523933 0.386607004417} N1 11 1
14 {} {0.439578464008 0.475896227739 0.344088479875} Si4 12 1
14 {} {0.36538490119 0.424160975409 0.468531416472} Si5 13 1
7 {} {0.335711942571 0.460951259322 0.554376967322} N2 14 1
7 {} {0.461758487732 0.555166468333 0.348970792225} N3 15 1
1 {} {0.193734535829 0.500895803398 0.368111089217} H1 16 1
1 {} {0.213351497656 0.580037591646 0.33297352646} H2 17 1
1 {} {0.246528928906 0.544606026486 0.138914328105} H3 18 1
1 {} {0.251515638511 0.374685304291 0.327433331525} H4 19 1
1 {} {0.288598866328 0.378971873174 0.235397456842} H5 20 1
1 {} {0.230194247845 0.38175741835 0.216949099017} H6 21 1
1 {} {0.100435603518 0.464183733746 0.161114288799} H7 22 1
1 {} {0.110827307476 0.439896380861 0.273425096135} H8 23 1
1 {} {0.148956241481 0.417501238883 0.187981006483} H9 24 1
1 {} {0.163690771751 0.586376331281 0.0919041246726} H10 25 1
1 {} {0.0947661827297 0.585224528218 0.283108583306} H11 26 1
1 {} {0.367370756018 0.561764224791 0.255493680507} H12 27 1
1 {} {0.349400174996 0.599997403993 0.406079545968} H13 28 1
1 {} {0.463611131554 0.423166645516 0.396011903665} H14 29 1
1 {} {0.441480574777 0.457810022365 0.247185843539} H15 30 1
1 {} {0.334269673263 0.374836404254 0.42807967691} H16 31 1
1 {} {0.405038716842 0.389574067287 0.50796388901} H17 32 1
1 {} {0.304022743234 0.477036711212 0.541931867422} H18 33 1
1 {} {0.350993809204 0.492500508136 0.597761426641} H19 34 1
1 {} {0.485217938985 0.570125298071 0.304458926231} H20 35 1
1 {} {0.466497876581 0.578460973067 0.408609467873} H21 36 1
6 {} {0.655426430315 0.63752642637 0.502385384153} C4 37 1
14 {} {0.61570035736 0.573940946086 0.456045768821} Si6 38 1
14 {} {0.652492120663 0.724483122758 0.457481105509} Si7 39 1
8 {} {0.611707946693 0.582275839667 0.346949044715} O5 40 1
8 {} {0.636209480203 0.498921839656 0.47967184274} O6 41 1
6 {} {0.559073208262 0.579180861594 0.507058289461} C5 42 1
6 {} {0.604952259232 0.774834930301 0.502722570446} C6 43 1
8 {} {0.648207305025 0.713158041877 0.347118163602} O7 44 1
8 {} {0.699866931059 0.766421201097 0.471832440761} O8 45 1
14 {} {0.64640627867 0.420756732124 0.450735886664} Si8 46 1
7 {} {0.601232980587 0.369092231822 0.470515431216} N4 47 1
14 {} {0.580855766691 0.319422105529 0.378775695475} Si9 48 1
14 {} {0.575905912019 0.363752950785 0.574166089244} Si10 49 1
7 {} {0.611826398611 0.384535309497 0.661294660499} N5 50 1
7 {} {0.614871489427 0.256105835401 0.341648254965} N6 51 1
1 {} {0.651567509798 0.639008688865 0.575665494521} H22 52 1
1 {} {0.689617943578 0.619888731792 0.489281121893} H23 53 1
1 {} {0.624876476025 0.623253429321 0.323842309793} H24 54 1
1 {} {0.558568617007 0.570656913694 0.579381607472} H25 55 1
1 {} {0.53769344562 0.541157816723 0.475475638885} H26 56 1
1 {} {0.543972510019 0.62862026977 0.493914295368} H27 57 1
1 {} {0.604231975881 0.825149307053 0.473026074257} H28 58 1
1 {} {0.607071320589 0.780624124156 0.575670045209} H29 59 1
1 {} {0.572754651022 0.75079051776 0.487942415968} H30 60 1
1 {} {0.656587917011 0.750064603687 0.30899636081} H31 61 1
1 {} {0.700440819144 0.800818963892 0.517835765314} H32 62 1
1 {} {0.657509325142 0.415920614131 0.355438362249} H33 63 1
1 {} {0.685461852862 0.400705790355 0.506752555832} H34 64 1
1 {} {0.539355319661 0.28881169565 0.413887498991} H35 65 1
1 {} {0.573160562914 0.362819240188 0.301568074526} H36 66 1
1 {} {0.53828900501 0.412803058319 0.583092577653} H37 67 1
1 {} {0.559665873938 0.294721943566 0.587627422217} H38 68 1
1 {} {0.617035492749 0.432948309199 0.677787586005} H39 69 1
1 {} {0.638401481324 0.355087723089 0.676828767673} H40 70 1
1 {} {0.639956280706 0.267350241185 0.297320328974} H41 71 1
1 {} {0.624421932007 0.217930655318 0.381905837667} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end