iterations/neb0_image02_iter19.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 {} {0.205073509938 0.528757595897 0.309811694871} C1 1 1
14 {} {0.259009292739 0.491759667964 0.26809199447} Si1 2 1
14 {} {0.158359937074 0.537194117372 0.228862535672} Si2 3 1
8 {} {0.271599579525 0.524765793919 0.170255338188} O1 4 1
8 {} {0.299062359489 0.511976780867 0.338946372414} O2 5 1
6 {} {0.257053774888 0.398583119501 0.261048882532} C2 6 1
6 {} {0.126840739336 0.457467659879 0.211107595713} C3 7 1
8 {} {0.182850601737 0.562944041017 0.134528177797} O3 8 1
8 {} {0.123053002068 0.598366948709 0.255859611442} O4 9 1
14 {} {0.350501415224 0.540929520711 0.344116813057} Si3 10 1
7 {} {0.385250939285 0.478057962748 0.385752299641} N1 11 1
14 {} {0.439646864658 0.476385821906 0.344782306325} Si4 12 1
14 {} {0.364895382908 0.423838383953 0.468517351123} Si5 13 1
7 {} {0.335708837975 0.461561762839 0.553946286368} N2 14 1
7 {} {0.46162714522 0.55608554943 0.350917301317} N3 15 1
1 {} {0.193486159449 0.500104219224 0.368281350131} H1 16 1
1 {} {0.212963760511 0.57958555516 0.333958099552} H2 17 1
1 {} {0.246122242032 0.544950849533 0.139427481367} H3 18 1
1 {} {0.251896391287 0.375515891263 0.326822145862} H4 19 1
1 {} {0.288759450399 0.379502633985 0.234308781646} H5 20 1
1 {} {0.230283642162 0.381477466609 0.216345098517} H6 21 1
1 {} {0.100337689171 0.463710114683 0.161026987479} H7 22 1
1 {} {0.111298465408 0.439749728617 0.273296611972} H8 23 1
1 {} {0.149262058821 0.417676285578 0.187489563531} H9 24 1
1 {} {0.164374556438 0.58613385777 0.0913907940969} H10 25 1
1 {} {0.0946727784372 0.585962967352 0.281893370657} H11 26 1
1 {} {0.36688890716 0.56094015502 0.254267182688} H12 27 1
1 {} {0.349361551346 0.599790107172 0.405159293221} H13 28 1
1 {} {0.463659778667 0.424031397763 0.397367968198} H14 29 1
1 {} {0.441770076089 0.459076627318 0.248019874325} H15 30 1
1 {} {0.333430119804 0.374711556315 0.428258360033} H16 31 1
1 {} {0.404352869492 0.389544896172 0.507795933791} H17 32 1
1 {} {0.30409322837 0.47808029236 0.542938030878} H18 33 1
1 {} {0.35167918049 0.492039345093 0.597888145813} H19 34 1
1 {} {0.484521922923 0.571092182687 0.305069101875} H20 35 1
1 {} {0.467419097681 0.578365026087 0.410792338415} H21 36 1
6 {} {0.655105482192 0.637108814372 0.502797514489} C4 37 1
14 {} {0.615621428321 0.573251820377 0.454988702411} Si6 38 1
14 {} {0.652709334064 0.723741994126 0.457964237885} Si7 39 1
8 {} {0.613234888403 0.581587931111 0.345343823827} O5 40 1
8 {} {0.635375837086 0.49856019971 0.479206039429} O6 41 1
6 {} {0.558555012358 0.579419674564 0.504191722839} C5 42 1
6 {} {0.605162226326 0.77424694431 0.502748757648} C6 43 1
8 {} {0.648424571387 0.713007583825 0.347505365127} O7 44 1
8 {} {0.700331895104 0.765181308436 0.473545998725} O8 45 1
14 {} {0.645984584428 0.420698876259 0.45139636236} Si8 46 1
7 {} {0.600633728172 0.368397815364 0.469202988232} N4 47 1
14 {} {0.581077737727 0.319324589271 0.38093487962} Si9 48 1
14 {} {0.575968578278 0.36514635132 0.576052178329} Si10 49 1
7 {} {0.611102296345 0.383906969864 0.662546862035} N5 50 1
7 {} {0.616027619857 0.256475703388 0.343493687107} N6 51 1
1 {} {0.650994519495 0.638644601656 0.575875222589} H22 52 1
1 {} {0.689192677922 0.618407355603 0.490347612922} H23 53 1
1 {} {0.625622215082 0.623894969534 0.323449556336} H24 54 1
1 {} {0.558635291793 0.569520776337 0.576358412021} H25 55 1
1 {} {0.536560343472 0.542404513385 0.472346387818} H26 56 1
1 {} {0.544081447227 0.629343631852 0.493191266965} H27 57 1
1 {} {0.604401502435 0.824657291702 0.473287292145} H28 58 1
1 {} {0.607200592043 0.779775451719 0.575697403567} H29 59 1
1 {} {0.573100644312 0.750093982152 0.4875341628} H30 60 1
1 {} {0.656477834975 0.750372487322 0.309539104532} H31 61 1
1 {} {0.700699622557 0.800192155885 0.5182553844} H32 62 1
1 {} {0.657448843089 0.4155955009 0.354560737562} H33 63 1
1 {} {0.685110149808 0.400301905384 0.506140320953} H34 64 1
1 {} {0.539305445179 0.287360396185 0.413769389298} H35 65 1
1 {} {0.572885510427 0.362119706566 0.301397956408} H36 66 1
1 {} {0.538686405677 0.414495716448 0.582247994567} H37 67 1
1 {} {0.558755693748 0.295637341793 0.587673806573} H38 68 1
1 {} {0.61768039467 0.432483723956 0.677798081769} H39 69 1
1 {} {0.638153117699 0.354849332412 0.676045941474} H40 70 1
1 {} {0.640646820213 0.267635978646 0.299273204142} H41 71 1
1 {} {0.625556256312 0.218743656866 0.38475869063} 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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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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end