iterations/neb0_image03_iter56.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_image03
@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 {} {0.208115641499 0.528128609421 0.313758756173} C1 1 1
14 {} {0.262075205235 0.490643097866 0.272239806672} Si1 2 1
14 {} {0.161446558646 0.536550025883 0.23312553191} Si2 3 1
8 {} {0.273937690851 0.52124636394 0.172927176725} O1 4 1
8 {} {0.301753509027 0.51170930859 0.342023094312} O2 5 1
6 {} {0.259490951662 0.397406990736 0.266239909065} C2 6 1
6 {} {0.12950352606 0.45718327509 0.215261791291} C3 7 1
8 {} {0.185709800835 0.562807011281 0.138841779259} O3 8 1
8 {} {0.126298868187 0.59761622147 0.261708810846} O4 9 1
14 {} {0.353422276307 0.54041802078 0.348724704168} Si3 10 1
7 {} {0.387762976569 0.477476001935 0.390495294505} N1 11 1
14 {} {0.441500782067 0.475102358411 0.347132275642} Si4 12 1
14 {} {0.36757544232 0.423587771486 0.472730035962} Si5 13 1
7 {} {0.338309290297 0.460495485674 0.558506139009} N2 14 1
7 {} {0.461929707052 0.555885951968 0.349802447325} N3 15 1
1 {} {0.19649263862 0.500001771437 0.372501352209} H1 16 1
1 {} {0.216102292619 0.579076232271 0.337421325413} H2 17 1
1 {} {0.248876073576 0.544021203238 0.143243879091} H3 18 1
1 {} {0.25412182924 0.374061108738 0.331892520543} H4 19 1
1 {} {0.291171305043 0.378081471784 0.23942661531} H5 20 1
1 {} {0.232726525607 0.380878539325 0.22119907534} H6 21 1
1 {} {0.103164419452 0.463882102883 0.165163278172} H7 22 1
1 {} {0.113750623642 0.439919219334 0.277429594468} H8 23 1
1 {} {0.15155193858 0.416866938086 0.191874736943} H9 24 1
1 {} {0.166941628028 0.585991816425 0.0960816815194} H10 25 1
1 {} {0.0976921473757 0.584652651984 0.28665998464} H11 26 1
1 {} {0.369955242112 0.561369858872 0.259802584777} H12 27 1
1 {} {0.351892123083 0.599336510651 0.41081141004} H13 28 1
1 {} {0.466366899271 0.424001478848 0.399633767974} H14 29 1
1 {} {0.44351140788 0.455851198994 0.250438056154} H15 30 1
1 {} {0.336218293281 0.373846884072 0.432461183683} H16 31 1
1 {} {0.40720735279 0.388715429045 0.512009200268} H17 32 1
1 {} {0.306619915644 0.477024070453 0.546667523898} H18 33 1
1 {} {0.35383504136 0.491718837612 0.60173141461} H19 34 1
1 {} {0.487185898892 0.56902396625 0.307912714002} H20 35 1
1 {} {0.465972743577 0.57860756087 0.409705415582} H21 36 1
6 {} {0.653543073725 0.638353392161 0.498321709638} C4 37 1
14 {} {0.613813009372 0.574826186188 0.452010748194} Si6 38 1
14 {} {0.650524338537 0.725120497543 0.453220339916} Si7 39 1
8 {} {0.608953549578 0.583181590166 0.342865353202} O5 40 1
8 {} {0.634026752448 0.499740045332 0.47543250414} O6 41 1
6 {} {0.557644612684 0.579691516038 0.50434886512} C5 42 1
6 {} {0.602597159577 0.775070833881 0.497627832492} C6 43 1
8 {} {0.647232943349 0.713333037226 0.342621685767} O7 44 1
8 {} {0.697843148949 0.766942604359 0.46924923905} O8 45 1
14 {} {0.643407490818 0.421251787861 0.446683074063} Si8 46 1
7 {} {0.598118621097 0.370059080033 0.467149932124} N4 47 1
14 {} {0.578083484739 0.319827719008 0.375217527881} Si9 48 1
14 {} {0.572480659572 0.364679849441 0.56952108219} Si10 49 1
7 {} {0.60819472177 0.384848484708 0.657374592426} N5 50 1
7 {} {0.612381605395 0.256767133323 0.338309092069} N6 51 1
1 {} {0.649060429652 0.639744782662 0.571340772794} H22 52 1
1 {} {0.6877809917 0.620525923452 0.485876377149} H23 53 1
1 {} {0.622294866364 0.623727506121 0.319299352921} H24 54 1
1 {} {0.557707822619 0.57191002832 0.576760826587} H25 55 1
1 {} {0.536823249464 0.540675974479 0.473659250425} H26 56 1
1 {} {0.541867633484 0.628680141258 0.490530887412} H27 57 1
1 {} {0.601600214112 0.825501788636 0.468507616061} H28 58 1
1 {} {0.604753877656 0.780684884696 0.570543461601} H29 59 1
1 {} {0.570435621894 0.750913380898 0.483079343599} H30 60 1
1 {} {0.654022920244 0.750895266339 0.304482246748} H31 61 1
1 {} {0.697920236544 0.80190215566 0.514510570382} H32 62 1
1 {} {0.654593717172 0.416321545012 0.351139422364} H33 63 1
1 {} {0.682613609544 0.400981438562 0.5026415082} H34 64 1
1 {} {0.53631778804 0.288867652612 0.410363545298} H35 65 1
1 {} {0.569954127199 0.363279115077 0.29788885991} H36 66 1
1 {} {0.535274648306 0.413910156354 0.579531431661} H37 67 1
1 {} {0.556431523253 0.295574198488 0.583963025784} H38 68 1
1 {} {0.614362307103 0.434505226734 0.673974406608} H39 69 1
1 {} {0.6360823775 0.354651859956 0.672533255876} H40 70 1
1 {} {0.637002046072 0.268321641686 0.293653129819} H41 71 1
1 {} {0.621744251052 0.218848911946 0.377990347666} 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
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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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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