iterations/neb0_image03_iter2.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 {} {0.207671781813 0.528221399999 0.314025865918} C1 1 1
14 {} {0.261612565329 0.491256093017 0.272175384084} Si1 2 1
14 {} {0.160965883759 0.536746304644 0.233055216424} Si2 3 1
8 {} {0.274236392288 0.524469357345 0.174435441717} O1 4 1
8 {} {0.301557450387 0.511523509842 0.3431940843} O2 5 1
6 {} {0.259637265717 0.398058393501 0.265165119962} C2 6 1
6 {} {0.129439028158 0.457018923768 0.215274636641} C3 7 1
8 {} {0.185469521367 0.562539332942 0.138751858909} O3 8 1
8 {} {0.12562059726 0.597914525576 0.259885112258} O4 9 1
14 {} {0.353056354292 0.540434477659 0.348242170559} Si3 10 1
7 {} {0.387802659246 0.477526826614 0.389876707831} N1 11 1
14 {} {0.442250189216 0.476002058669 0.349042657918} Si4 12 1
14 {} {0.367416575069 0.423339918963 0.472676113704} Si5 13 1
7 {} {0.33830351622 0.46117386713 0.55808281663} N2 14 1
7 {} {0.464221362635 0.555734630727 0.355228344197} N3 15 1
1 {} {0.196053317374 0.499628745899 0.372532633631} H1 16 1
1 {} {0.215485759831 0.579060158254 0.33822781697} H2 17 1
1 {} {0.248654385687 0.544456321793 0.143694242874} H3 18 1
1 {} {0.254481825773 0.375124295485 0.331052956428} H4 19 1
1 {} {0.291363360189 0.379085862243 0.238367694865} H5 20 1
1 {} {0.232861556207 0.380962148207 0.220452716071} H6 21 1
1 {} {0.10291686196 0.463179968532 0.165226316674} H7 22 1
1 {} {0.113906181316 0.439253701398 0.277445653195} H8 23 1
1 {} {0.15184684158 0.41722010298 0.191648496145} H9 24 1
1 {} {0.166991772922 0.585651108141 0.0955113443088} H10 25 1
1 {} {0.0972436024958 0.585536921798 0.2859928149} H11 26 1
1 {} {0.369454666405 0.560422160056 0.258307848375} H12 27 1
1 {} {0.351924959808 0.59931911617 0.409331915156} H13 28 1
1 {} {0.466260841913 0.423572986383 0.401660218217} H14 29 1
1 {} {0.4443508052 0.458676433119 0.252226260485} H15 30 1
1 {} {0.335931279637 0.374170651469 0.432417684512} H16 31 1
1 {} {0.406883833758 0.389105695618 0.511993411757} H17 32 1
1 {} {0.306680281769 0.477633718478 0.547149099515} H18 33 1
1 {} {0.354327122542 0.491538056885 0.602114771968} H19 34 1
1 {} {0.487081223559 0.570650368091 0.309169716485} H20 35 1
1 {} {0.470038815241 0.577860327696 0.41519073007} H21 36 1
6 {} {0.652524923667 0.63758252921 0.498680038436} C4 37 1
14 {} {0.613032943717 0.573741736092 0.450745597023} Si6 38 1
14 {} {0.650157599802 0.724219287069 0.453812276593} Si7 39 1
8 {} {0.610766047133 0.582020500353 0.341098178126} O5 40 1
8 {} {0.632718049566 0.498983482197 0.475015740463} O6 41 1
6 {} {0.555933034284 0.579885616226 0.499775671054} C5 42 1
6 {} {0.602582611162 0.774670403885 0.49852719717} C6 43 1
8 {} {0.645837190915 0.713486633171 0.343360118595} O7 44 1
8 {} {0.697803341844 0.76557575819 0.469488567459} O8 45 1
14 {} {0.643344695006 0.421125224184 0.447125462119} Si8 46 1
7 {} {0.59800869395 0.368929128793 0.465240207196} N4 47 1
14 {} {0.578451491963 0.319733716228 0.376732857009} Si9 48 1
14 {} {0.573355412486 0.365637720707 0.571766899846} Si10 49 1
7 {} {0.608548468265 0.384387720418 0.658695540371} N5 50 1
7 {} {0.613502959319 0.257037145561 0.339471964335} N6 51 1
1 {} {0.648385334784 0.639122920757 0.571755600908} H22 52 1
1 {} {0.686585543133 0.618758108033 0.486219756722} H23 53 1
1 {} {0.623066068655 0.624383608763 0.31929566999} H24 54 1
1 {} {0.55611314414 0.569911714728 0.571919883258} H25 55 1
1 {} {0.533853355595 0.542940708155 0.467997601609} H26 56 1
1 {} {0.541511641162 0.629860582868 0.488956265284} H27 57 1
1 {} {0.601836417639 0.825108996427 0.469155135794} H28 58 1
1 {} {0.604647088178 0.780194885676 0.571457969309} H29 59 1
1 {} {0.570520557309 0.750502647162 0.483326561199} H30 60 1
1 {} {0.653888595067 0.750861908604 0.305407247434} H31 61 1
1 {} {0.698132718991 0.80062616492 0.514104785015} H32 62 1
1 {} {0.65489089446 0.416059008795 0.350393617891} H33 63 1
1 {} {0.682522057762 0.400739278317 0.501909151863} H34 64 1
1 {} {0.536682693455 0.287697937312 0.409623187689} H35 65 1
1 {} {0.570295998263 0.36258295189 0.297155551398} H36 66 1
1 {} {0.536166063009 0.415027854254 0.57792559951} H37 67 1
1 {} {0.556132563428 0.296235640307 0.583451958897} H38 68 1
1 {} {0.615134621415 0.432978711801 0.673658219689} H39 69 1
1 {} {0.635562508237 0.3552785661 0.671785251349} H40 70 1
1 {} {0.638122907265 0.268086616375 0.295224367858} H41 71 1
1 {} {0.623059184805 0.219259068736 0.380722555634} 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