iterations/neb0_image06_iter23.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_image06
@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 {} {0.215583746698 0.526784820477 0.326777142054} C1 1 1
14 {} {0.269517878839 0.489804811592 0.285008209202} Si1 2 1
14 {} {0.168892084964 0.53523912519 0.245817321703} Si2 3 1
8 {} {0.282083480366 0.52279520723 0.187124178682} O1 4 1
8 {} {0.309439766609 0.510182190066 0.35588781785} O2 5 1
6 {} {0.267558502926 0.396612061881 0.278025531987} C2 6 1
6 {} {0.137328220357 0.455542119345 0.228048774414} C3 7 1
8 {} {0.193396413609 0.561209960427 0.151601964549} O3 8 1
8 {} {0.13352293491 0.596305520907 0.272818363198} O4 9 1
14 {} {0.360934360659 0.539084819049 0.361011234164} Si3 10 1
7 {} {0.395402137749 0.475916005941 0.402832716204} N1 11 1
14 {} {0.449474410264 0.474082231133 0.360625620325} Si4 12 1
14 {} {0.375247157169 0.421811446275 0.485701544629} Si5 13 1
7 {} {0.346149746835 0.459681749447 0.571045038263} N2 14 1
7 {} {0.469665761397 0.554924285137 0.364123403397} N3 15 1
1 {} {0.203967446028 0.498184007895 0.385263119086} H1 16 1
1 {} {0.223428606807 0.577623233993 0.350939940148} H2 17 1
1 {} {0.256582185649 0.543012069592 0.156424062334} H3 18 1
1 {} {0.262389647482 0.373605590519 0.343849162533} H4 19 1
1 {} {0.299271435756 0.377565948193 0.251253087642} H5 20 1
1 {} {0.240775120132 0.379540553601 0.23332540191} H6 21 1
1 {} {0.110809376947 0.461768864731 0.178008593897} H7 22 1
1 {} {0.121797011896 0.437836248869 0.290262453291} H8 23 1
1 {} {0.159733108617 0.415730000249 0.204454602641} H9 24 1
1 {} {0.174872386951 0.584217924102 0.108352227583} H10 25 1
1 {} {0.105132628093 0.583985659915 0.298884164237} H11 26 1
1 {} {0.377334780051 0.558991634577 0.271200484777} H12 27 1
1 {} {0.35985838756 0.597864624357 0.422175954215} H13 28 1
1 {} {0.474155573648 0.422706198743 0.414049568252} H14 29 1
1 {} {0.452163794446 0.456418888672 0.264080690696} H15 30 1
1 {} {0.343857638721 0.372723633279 0.445268511524} H16 31 1
1 {} {0.414817816202 0.387656287595 0.524726653756} H17 32 1
1 {} {0.314550049977 0.476197375785 0.559928107057} H18 33 1
1 {} {0.362185943237 0.490138125715 0.61493838801} H19 34 1
1 {} {0.494479747608 0.568697279906 0.321534703141} H20 35 1
1 {} {0.475051155293 0.576725547423 0.42450698019} H21 36 1
6 {} {0.645022663207 0.639252100664 0.485822064779} C4 37 1
14 {} {0.605870574534 0.575496801021 0.438510162503} Si6 38 1
14 {} {0.642283546299 0.725738362198 0.440919531748} Si7 39 1
8 {} {0.602516922641 0.583621609663 0.328847306536} O5 40 1
8 {} {0.6249948042 0.500404139755 0.462180111371} O6 41 1
6 {} {0.54955977684 0.581907405242 0.489752809013} C5 42 1
6 {} {0.59467918672 0.776133194887 0.485689119437} C6 43 1
8 {} {0.638073514317 0.714844161363 0.330461335694} O7 44 1
8 {} {0.68985368582 0.767122493833 0.456672818067} O8 45 1
14 {} {0.635468991454 0.422479545891 0.434305232316} Si8 46 1
7 {} {0.590116279782 0.370392082577 0.452541569708} N4 47 1
14 {} {0.570580929941 0.321114400788 0.363901330584} Si9 48 1
14 {} {0.565370892296 0.367041270221 0.558881959868} Si10 49 1
7 {} {0.600742113994 0.385858280466 0.645678353263} N5 50 1
7 {} {0.605533842228 0.258410465187 0.326499485067} N6 51 1
1 {} {0.640510151687 0.640547416338 0.558806930314} H22 52 1
1 {} {0.679009005733 0.620458046201 0.473434285723} H23 53 1
1 {} {0.615066118211 0.625709552153 0.306565025276} H24 54 1
1 {} {0.549033382968 0.572013017757 0.561785124421} H25 55 1
1 {} {0.528988895412 0.543338326139 0.457954112416} H26 56 1
1 {} {0.534129112601 0.631020459271 0.476905617093} H27 57 1
1 {} {0.593917260986 0.826566916733 0.456309700811} H28 58 1
1 {} {0.59673606155 0.781668975109 0.558635563382} H29 59 1
1 {} {0.562594879581 0.752022523023 0.470547605985} H30 60 1
1 {} {0.645992020682 0.752304049836 0.292533240407} H31 61 1
1 {} {0.690213786426 0.802134739876 0.501310243694} H32 62 1
1 {} {0.646967642229 0.417561000687 0.337597266064} H33 63 1
1 {} {0.674653025453 0.402266038888 0.489173924925} H34 64 1
1 {} {0.528819597826 0.289220975786 0.396856924832} H35 65 1
1 {} {0.562400267169 0.364034986977 0.284489028549} H36 66 1
1 {} {0.528220024053 0.416519049138 0.565527788939} H37 67 1
1 {} {0.548229987876 0.297624194246 0.570746524431} H38 68 1
1 {} {0.607173403005 0.43437267017 0.660905643376} H39 69 1
1 {} {0.627649487453 0.356746246974 0.659064574967} H40 70 1
1 {} {0.630192015568 0.269560604904 0.282315754942} H41 71 1
1 {} {0.615103571941 0.220630803645 0.367804317061} 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}}}
@end
@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