iterations/neb0_image01_iter42.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_image01
@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 {} {0.202697221228 0.529815348857 0.304391893661} C1 1 1
14 {} {0.256104267035 0.491253768684 0.263214712288} Si1 2 1
14 {} {0.156066834034 0.537137851798 0.223858958596} Si2 3 1
8 {} {0.26796598784 0.521693913292 0.163614881656} O1 4 1
8 {} {0.297629882058 0.510237022214 0.331588510507} O2 5 1
6 {} {0.25415830586 0.398208390723 0.257497584931} C2 6 1
6 {} {0.12389570876 0.458162766428 0.207011985419} C3 7 1
8 {} {0.180101558513 0.562031555273 0.128908216321} O3 8 1
8 {} {0.121534107629 0.597501095699 0.25530927133} O4 9 1
14 {} {0.34835059515 0.541615348787 0.339538761702} Si3 10 1
7 {} {0.383471289516 0.479641787423 0.382708455815} N1 11 1
14 {} {0.437665204285 0.476318678746 0.341505418126} Si4 12 1
14 {} {0.362815106794 0.424193662797 0.464073754489} Si5 13 1
7 {} {0.332421605115 0.460612630128 0.549253285699} N2 14 1
7 {} {0.460042417603 0.555436925955 0.348989495124} N3 15 1
1 {} {0.190839469807 0.501160111069 0.362521854833} H1 16 1
1 {} {0.211179213178 0.580757449724 0.327370384698} H2 17 1
1 {} {0.243677019628 0.54588487171 0.133148198229} H3 18 1
1 {} {0.24888114882 0.374141085655 0.32232054457} H4 19 1
1 {} {0.285695617892 0.37819418201 0.23141037427} H5 20 1
1 {} {0.227282984313 0.381888678555 0.21292706743} H6 21 1
1 {} {0.0975416823056 0.465540514007 0.156779198652} H7 22 1
1 {} {0.10807001232 0.441463554362 0.269471497759} H8 23 1
1 {} {0.14578675726 0.417643215682 0.183663760757} H9 24 1
1 {} {0.161274243514 0.587123568887 0.0878327050181} H10 25 1
1 {} {0.0922414742848 0.584621736275 0.278956224935} H11 26 1
1 {} {0.364800540989 0.56226996547 0.251573731295} H12 27 1
1 {} {0.346489304097 0.599391017875 0.400173593342} H13 28 1
1 {} {0.460642112678 0.422894531384 0.391912039507} H14 29 1
1 {} {0.439054253832 0.45923202303 0.245219185399} H15 30 1
1 {} {0.331540772738 0.37549339869 0.422831468008} H16 31 1
1 {} {0.402271947267 0.389387053474 0.502572333085} H17 32 1
1 {} {0.301065845566 0.477184184188 0.537430043907} H18 33 1
1 {} {0.347751473031 0.49292972113 0.592538285389} H19 34 1
1 {} {0.482658995132 0.571279014052 0.301786475107} H20 35 1
1 {} {0.466519690335 0.578975680371 0.406328065647} H21 36 1
6 {} {0.657678854598 0.638165114603 0.506895952009} C4 37 1
14 {} {0.618322177122 0.573359571819 0.460784683807} Si6 38 1
14 {} {0.655386298321 0.724219844919 0.460954451706} Si7 39 1
8 {} {0.616639036577 0.580831929696 0.350576820236} O5 40 1
8 {} {0.639897459764 0.499480337381 0.486039879918} O6 41 1
6 {} {0.560725177448 0.578514932432 0.510238783838} C5 42 1
6 {} {0.607596625573 0.774737687415 0.506216780392} C6 43 1
8 {} {0.65526598121 0.711489086779 0.350160349169} O7 44 1
8 {} {0.70173306198 0.768333987887 0.476478393804} O8 45 1
14 {} {0.649112690117 0.42094046499 0.457482300773} Si8 46 1
7 {} {0.603250632557 0.369112272736 0.47420528751} N4 47 1
14 {} {0.58334777048 0.319961346812 0.385698468422} Si9 48 1
14 {} {0.578365571665 0.363523613328 0.579719341297} Si10 49 1
7 {} {0.61302943113 0.382901452474 0.668173612843} N5 50 1
7 {} {0.617738530393 0.257170224416 0.346858122294} N6 51 1
1 {} {0.654395621707 0.639247151872 0.580061843852} H22 52 1
1 {} {0.692014173452 0.62092586339 0.493468555397} H23 53 1
1 {} {0.628227025041 0.623024625124 0.327294647007} H24 54 1
1 {} {0.559414101173 0.570008705141 0.582780199557} H25 55 1
1 {} {0.538718104581 0.541379103426 0.478842257648} H26 56 1
1 {} {0.545622690784 0.627781665215 0.497888862153} H27 57 1
1 {} {0.606592490527 0.825351269358 0.47701761018} H28 58 1
1 {} {0.609988043101 0.780133793183 0.579528135542} H29 59 1
1 {} {0.575189893948 0.750951419648 0.492592357768} H30 60 1
1 {} {0.660363669255 0.750368505688 0.312427246829} H31 61 1
1 {} {0.702868196239 0.801150736279 0.523538844905} H32 62 1
1 {} {0.660169124893 0.415663502183 0.360146674367} H33 63 1
1 {} {0.688348009799 0.399431790528 0.512525098821} H34 64 1
1 {} {0.541412348815 0.288875209741 0.417812696087} H35 65 1
1 {} {0.575241304124 0.362273109916 0.305470465819} H36 66 1
1 {} {0.540014925197 0.411355078953 0.587322366002} H37 67 1
1 {} {0.562414800787 0.292839965682 0.591018243979} H38 68 1
1 {} {0.619586870224 0.432473147879 0.680226378329} H39 69 1
1 {} {0.640631713737 0.355180209463 0.681290498936} H40 70 1
1 {} {0.641584132509 0.267465560481 0.301461386957} H41 71 1
1 {} {0.626606680323 0.217364800484 0.386378404714} 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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end