iterations/neb0_image01_iter65.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 {} {0.20288232997 0.529168993759 0.30487037262} C1 1 1
14 {} {0.256500416858 0.491398948234 0.263161998088} Si1 2 1
14 {} {0.155964069569 0.537502717644 0.224481230011} Si2 3 1
8 {} {0.268751374037 0.523259721701 0.16440719554} O1 4 1
8 {} {0.296866938281 0.511672014199 0.333153299193} O2 5 1
6 {} {0.254200483868 0.398250737923 0.257079774767} C2 6 1
6 {} {0.124039337852 0.458108198317 0.207047845963} C3 7 1
8 {} {0.179995343929 0.56320627931 0.129673059719} O3 8 1
8 {} {0.120844837576 0.598458710328 0.253389776936} O4 9 1
14 {} {0.348129326825 0.541291087357 0.339743263071} Si3 10 1
7 {} {0.38301506557 0.478871423085 0.382172909452} N1 11 1
14 {} {0.437354978931 0.476694502528 0.341131157143} Si4 12 1
14 {} {0.362470992563 0.424212607928 0.464201049469} Si5 13 1
7 {} {0.332871408535 0.461444351325 0.549461472752} N2 14 1
7 {} {0.459926165484 0.556016757656 0.347518427104} N3 15 1
1 {} {0.191061999729 0.501173772877 0.363731398313} H1 16 1
1 {} {0.210736921272 0.580162067436 0.328423018568} H2 17 1
1 {} {0.243549737758 0.54502013623 0.134689076562} H3 18 1
1 {} {0.248896600288 0.37526140615 0.322850812351} H4 19 1
1 {} {0.285845773866 0.378953350642 0.230407073876} H5 20 1
1 {} {0.227398587876 0.381419877303 0.212285978062} H6 21 1
1 {} {0.0976279524824 0.464849768523 0.156876378218} H7 22 1
1 {} {0.108284301206 0.440829534001 0.269249119109} H8 23 1
1 {} {0.146071106003 0.417827998433 0.183515803862} H9 24 1
1 {} {0.161443570945 0.586991244197 0.0872267712731} H10 25 1
1 {} {0.0922882802132 0.585427891369 0.278170045697} H11 26 1
1 {} {0.364843658796 0.561857883933 0.250379835184} H12 27 1
1 {} {0.346373116016 0.600030918738 0.400945426691} H13 28 1
1 {} {0.461036244188 0.423522549646 0.39297485543} H14 29 1
1 {} {0.4391726716 0.459651646456 0.244302303301} H15 30 1
1 {} {0.331171024485 0.375160572729 0.423177698089} H16 31 1
1 {} {0.401904676516 0.389862710398 0.503306848078} H17 32 1
1 {} {0.301214241215 0.477450856089 0.537716572892} H18 33 1
1 {} {0.348403761777 0.492672744641 0.593090366606} H19 34 1
1 {} {0.482440340373 0.571228185574 0.301039439849} H20 35 1
1 {} {0.465737165277 0.578626532884 0.407174847822} H21 36 1
6 {} {0.65774953639 0.637609250292 0.507185399222} C4 37 1
14 {} {0.618340626692 0.573127766319 0.460245922998} Si6 38 1
14 {} {0.655425556732 0.724147023972 0.461614133094} Si7 39 1
8 {} {0.615918253624 0.580920979625 0.350526562194} O5 40 1
8 {} {0.638622663884 0.498707207747 0.484832331521} O6 41 1
6 {} {0.561010714079 0.578759779555 0.509066936942} C5 42 1
6 {} {0.607594699643 0.77432492136 0.50598486458} C6 43 1
8 {} {0.652599437693 0.712260382587 0.351208492037} O7 44 1
8 {} {0.702563545865 0.766687890661 0.477442230042} O8 45 1
14 {} {0.648750471923 0.420674616933 0.456553284512} Si8 46 1
7 {} {0.603223847415 0.368592944205 0.473895897586} N4 47 1
14 {} {0.583449594996 0.319630366631 0.385209565523} Si9 48 1
14 {} {0.578474410433 0.363921983528 0.580172121904} Si10 49 1
7 {} {0.613330082833 0.383392623437 0.667491360033} N5 50 1
7 {} {0.618078877954 0.256626728815 0.34737854958} N6 51 1
1 {} {0.654049845093 0.639203992203 0.580331504219} H22 52 1
1 {} {0.691836916378 0.61912448771 0.493899370212} H23 53 1
1 {} {0.628393118527 0.6229805107 0.328042233439} H24 54 1
1 {} {0.560722826423 0.569462426813 0.58141313851} H25 55 1
1 {} {0.539122494611 0.541396214612 0.477598794257} H26 56 1
1 {} {0.546298695855 0.628428355236 0.497304638903} H27 57 1
1 {} {0.606699848392 0.824921050435 0.477113893934} H28 58 1
1 {} {0.610131127072 0.77968363745 0.578912352459} H29 59 1
1 {} {0.575386470391 0.75028844046 0.491847455009} H30 60 1
1 {} {0.659909421713 0.749960668786 0.313193591441} H31 61 1
1 {} {0.702940901222 0.800630638261 0.523529689528} H32 62 1
1 {} {0.660273000176 0.415632038338 0.359849054949} H33 63 1
1 {} {0.68779453469 0.399713893994 0.511367659824} H34 64 1
1 {} {0.541566114333 0.288111030331 0.418235460303} H35 65 1
1 {} {0.575377815417 0.362473195914 0.305554931597} H36 66 1
1 {} {0.540618865803 0.412184606302 0.586839527273} H37 67 1
1 {} {0.562106583092 0.293974708918 0.59141965639} H38 68 1
1 {} {0.61983690485 0.432230983349 0.681203996237} H39 69 1
1 {} {0.640587824698 0.354801852657 0.68074139619} H40 70 1
1 {} {0.642355481692 0.26726104914 0.302215924718} H41 71 1
1 {} {0.627221961484 0.217916224613 0.387359876354} 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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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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