iterations/neb0_image05_iter24.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_image05
@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 {} {0.212958464883 0.527282687338 0.322520713323} C1 1 1
14 {} {0.26687930738 0.490271351214 0.280756700395} Si1 2 1
14 {} {0.166265263949 0.535718628788 0.241539868715} Si2 3 1
8 {} {0.279458622024 0.523253532114 0.182868429574} O1 4 1
8 {} {0.306792316652 0.510604605923 0.351690040539} O2 5 1
6 {} {0.264896325543 0.3970854716 0.273731327254} C2 6 1
6 {} {0.134712728185 0.456013191369 0.223812494654} C3 7 1
8 {} {0.190717340915 0.561644619932 0.147268767539} O3 8 1
8 {} {0.130905567953 0.596792412733 0.268569896669} O4 9 1
14 {} {0.358293588841 0.539513146421 0.35680853624} Si3 10 1
7 {} {0.392888697668 0.476450657566 0.398500072577} N1 11 1
14 {} {0.447046309868 0.474722145488 0.356695430794} Si4 12 1
14 {} {0.372634464911 0.422322151342 0.481360852374} Si5 13 1
7 {} {0.343529143142 0.460162832084 0.56672080943} N2 14 1
7 {} {0.467887442393 0.555192541918 0.361118891958} N3 15 1
1 {} {0.201337918883 0.49866482989 0.380983710115} H1 16 1
1 {} {0.220809386085 0.578121105267 0.346664385617} H2 17 1
1 {} {0.253975991363 0.543486119231 0.152140887385} H3 18 1
1 {} {0.259741416423 0.374065831 0.33955069393} H4 19 1
1 {} {0.296617546602 0.378038498841 0.246984423579} H5 20 1
1 {} {0.238121590764 0.380015799486 0.229023130496} H6 21 1
1 {} {0.108201721367 0.46226366714 0.173764445032} H7 22 1
1 {} {0.11916911743 0.438313100275 0.286010311903} H8 23 1
1 {} {0.157105276834 0.416196136752 0.200193046201} H9 24 1
1 {} {0.172202510203 0.5847233098 0.104056491604} H10 25 1
1 {} {0.102514592175 0.584449994292 0.294626957691} H11 26 1
1 {} {0.374698714974 0.559466518027 0.266979494244} H12 27 1
1 {} {0.357203680852 0.598338538417 0.417893550745} H13 28 1
1 {} {0.471532391791 0.42300244482 0.40989284146} H14 29 1
1 {} {0.449544220644 0.457090628078 0.260115314781} H15 30 1
1 {} {0.341223454711 0.373198018432 0.440959734581} H16 31 1
1 {} {0.412182312907 0.388121957374 0.520444333235} H17 32 1
1 {} {0.311932082072 0.476671588483 0.555660941048} H18 33 1
1 {} {0.359552096981 0.490619751743 0.610641488797} H19 34 1
1 {} {0.492100107882 0.569271084263 0.317353035411} H20 35 1
1 {} {0.473453791382 0.57707653956 0.421360019042} H21 36 1
6 {} {0.647549683895 0.638734104956 0.490059788532} C4 37 1
14 {} {0.608230979248 0.574968263585 0.442724511009} Si6 38 1
14 {} {0.644929234663 0.725300518112 0.445210048209} Si7 39 1
8 {} {0.605153423102 0.583139162807 0.333035405171} O5 40 1
8 {} {0.627561648183 0.499976007189 0.466497575658} O6 41 1
6 {} {0.551669276559 0.581196802132 0.493270973425} C5 42 1
6 {} {0.597334234821 0.775677650078 0.489997421289} C6 43 1
8 {} {0.640570031646 0.714437123552 0.334759430552} O7 44 1
8 {} {0.692547436294 0.766627407963 0.460870725907} O8 45 1
14 {} {0.638095460396 0.422078882539 0.438582912668} Si8 46 1
7 {} {0.592785529047 0.36993351449 0.456799365298} N4 47 1
14 {} {0.573219955805 0.320626191333 0.368184970246} Si9 48 1
14 {} {0.56797804613 0.36654475113 0.563009997438} Si10 49 1
7 {} {0.60341241431 0.385395985654 0.649994649094} N5 50 1
7 {} {0.60812188532 0.257951638184 0.330748249045} N6 51 1
1 {} {0.643171862339 0.640080420289 0.563095677406} H22 52 1
1 {} {0.681568010098 0.619956126446 0.477652235159} H23 53 1
1 {} {0.617712563934 0.625248757644 0.31081818614} H24 54 1
1 {} {0.551398819595 0.571392647584 0.565326409229} H25 55 1
1 {} {0.530609883621 0.543200044909 0.461338851164} H26 56 1
1 {} {0.536603130181 0.630666950406 0.481017565709} H27 57 1
1 {} {0.596562570911 0.826094794534 0.460576270772} H28 58 1
1 {} {0.599375850885 0.78120654633 0.562941168252} H29 59 1
1 {} {0.565257328556 0.751540514455 0.474810158229} H30 60 1
1 {} {0.648627662151 0.75180453032 0.296790002817} H31 61 1
1 {} {0.692876375545 0.801620979358 0.505520049818} H32 62 1
1 {} {0.649612013614 0.417087406346 0.341876165909} H33 63 1
1 {} {0.677282070005 0.401796155971 0.493447717136} H34 64 1
1 {} {0.531444180603 0.288752088113 0.401120218009} H35 65 1
1 {} {0.565032691763 0.363545122093 0.288751581529} H36 66 1
1 {} {0.530833310653 0.415998504572 0.569694312503} H37 67 1
1 {} {0.550891295573 0.297120021298 0.574973275633} H38 68 1
1 {} {0.609807259465 0.433866429212 0.665112514949} H39 69 1
1 {} {0.630251757169 0.356300983206 0.663304095098} H40 70 1
1 {} {0.632803122102 0.269075903315 0.286581819276} H41 71 1
1 {} {0.617711347574 0.220134585742 0.372051778814} 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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@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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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