iterations/neb0_image06_iter11.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 {} {0.21551476538 0.526802180683 0.326702768658} C1 1 1
14 {} {0.269454240247 0.489826333674 0.284942060385} Si1 2 1
14 {} {0.168820773772 0.535253672236 0.245704297077} Si2 3 1
8 {} {0.282041518141 0.522880464911 0.187112545645} O1 4 1
8 {} {0.309461487185 0.510161176031 0.355833024677} O2 5 1
6 {} {0.267500602918 0.39664248538 0.277902704967} C2 6 1
6 {} {0.137273938856 0.455557013764 0.227978026201} C3 7 1
8 {} {0.193341984182 0.561177152056 0.151505843308} O3 8 1
8 {} {0.133484697515 0.59633573532 0.272679769085} O4 9 1
14 {} {0.360939982973 0.539025037466 0.36098229046} Si3 10 1
7 {} {0.395523483068 0.476057280103 0.402736281866} N1 11 1
14 {} {0.449463809123 0.474007389422 0.360874886785} Si4 12 1
14 {} {0.375234725071 0.42195117317 0.485592789107} Si5 13 1
7 {} {0.346118778991 0.459706461109 0.570857101368} N2 14 1
7 {} {0.470319373528 0.554602090754 0.365218047733} N3 15 1
1 {} {0.203913686336 0.498187798112 0.385186241867} H1 16 1
1 {} {0.223368486251 0.577627318457 0.350889724068} H2 17 1
1 {} {0.256519614737 0.543025914995 0.156351340482} H3 18 1
1 {} {0.262337290885 0.37364490186 0.343725892108} H4 19 1
1 {} {0.29921078994 0.377591819563 0.251145879656} H5 20 1
1 {} {0.240717942725 0.379532897749 0.233221345235} H6 21 1
1 {} {0.110758214152 0.461771829336 0.17792409549} H7 22 1
1 {} {0.121746213752 0.43782892109 0.29018331482} H8 23 1
1 {} {0.159690963327 0.415769160465 0.204372875019} H9 24 1
1 {} {0.174826890133 0.584216796624 0.108256555275} H10 25 1
1 {} {0.105084626507 0.584047734516 0.298759311767} H11 26 1
1 {} {0.37728559642 0.558994404887 0.271155324668} H12 27 1
1 {} {0.359789018152 0.597832425525 0.422013430803} H13 28 1
1 {} {0.474110770775 0.422489032192 0.414161818761} H14 29 1
1 {} {0.452225789996 0.456984704386 0.264692950012} H15 30 1
1 {} {0.343815377644 0.372769425293 0.445137499873} H16 31 1
1 {} {0.414743816231 0.387665880947 0.524631399987} H17 32 1
1 {} {0.314541931957 0.476190011076 0.559852926349} H18 33 1
1 {} {0.362135910592 0.490092446965 0.614774083366} H19 34 1
1 {} {0.494593635699 0.569014561974 0.322155948916} H20 35 1
1 {} {0.476096221836 0.576541681761 0.425098895802} H21 36 1
6 {} {0.644786224942 0.639077443471 0.485902715862} C4 37 1
14 {} {0.605600019587 0.575324501062 0.438380785136} Si6 38 1
14 {} {0.642325678671 0.725639921013 0.4410673956} Si7 39 1
8 {} {0.602697997253 0.583522003831 0.328560834478} O5 40 1
8 {} {0.624937032646 0.500421591701 0.46228360226} O6 41 1
6 {} {0.549277346443 0.58193845998 0.488909707963} C5 42 1
6 {} {0.5947382302 0.776131096052 0.485804840814} C6 43 1
8 {} {0.638075713192 0.71486488341 0.330568068671} O7 44 1
8 {} {0.689888210512 0.767050227735 0.456790050759} O8 45 1
14 {} {0.635482694181 0.422556176226 0.434462758794} Si8 46 1
7 {} {0.590187934488 0.370359075813 0.452556849038} N4 47 1
14 {} {0.570691616672 0.321051100837 0.364080792854} Si9 48 1
14 {} {0.565386200767 0.367107035077 0.558865719849} Si10 49 1
7 {} {0.600669869334 0.38579005627 0.645666451262} N5 50 1
7 {} {0.605640949346 0.258394494787 0.326629266696} N6 51 1
1 {} {0.640538621634 0.640550144828 0.558945505546} H22 52 1
1 {} {0.67880534002 0.620305762158 0.473494055358} H23 53 1
1 {} {0.615190034343 0.625784027629 0.306608778642} H24 54 1
1 {} {0.548626861108 0.571592809839 0.56079196667} H25 55 1
1 {} {0.528338741919 0.543876209702 0.45732863715} H26 56 1
1 {} {0.534018126649 0.630992203506 0.476641588219} H27 57 1
1 {} {0.593969039825 0.82656958439 0.456406427795} H28 58 1
1 {} {0.596786460606 0.781651149139 0.558756157704} H29 59 1
1 {} {0.562661637794 0.751992879792 0.470629884994} H30 60 1
1 {} {0.646044517135 0.752305656184 0.292647783779} H31 61 1
1 {} {0.690278211792 0.802084400636 0.501376358272} H32 62 1
1 {} {0.647032296045 0.417538100963 0.337643121522} H33 63 1
1 {} {0.674680013401 0.402254362681 0.489227857436} H34 64 1
1 {} {0.528866705855 0.289215073348 0.396925937041} H35 65 1
1 {} {0.562446389743 0.364036022431 0.284541770137} H36 66 1
1 {} {0.528284111318 0.416512274076 0.565522406709} H37 67 1
1 {} {0.548285090666 0.297591435631 0.570853777792} H38 68 1
1 {} {0.607276971939 0.434456253545 0.66102941542} H39 69 1
1 {} {0.627783335458 0.356689585678 0.659198511083} H40 70 1
1 {} {0.630223656963 0.269554827608 0.282489579126} H41 71 1
1 {} {0.61514903376 0.220716813872 0.367905460428} 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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@end
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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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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
@end
@data
@end