iterations/neb0_image09_iter21.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_image09
@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 {} {0.223873017476 0.525265477553 0.340230545543} C1 1 1
14 {} {0.277841364949 0.488354651372 0.298526148015} Si1 2 1
14 {} {0.177218211677 0.533727647116 0.259296115893} Si2 3 1
8 {} {0.29036916172 0.521273215714 0.200565065167} O1 4 1
8 {} {0.317498900128 0.508755504047 0.369507099883} O2 5 1
6 {} {0.27586313677 0.395104597203 0.291467202018} C2 6 1
6 {} {0.145646774486 0.454026530461 0.241511041532} C3 7 1
8 {} {0.201691027441 0.559772936717 0.165056148242} O3 8 1
8 {} {0.141809588641 0.594812343246 0.286259653289} O4 9 1
14 {} {0.369003424557 0.537911691256 0.374047498803} Si3 10 1
7 {} {0.402361128549 0.473569598357 0.416651546614} N1 11 1
14 {} {0.456216932603 0.472715967364 0.370659019585} Si4 12 1
14 {} {0.383191926089 0.419622823661 0.499842072268} Si5 13 1
7 {} {0.354400126182 0.458335798852 0.584710029163} N2 14 1
7 {} {0.470337619554 0.554697882064 0.365185068438} N3 15 1
1 {} {0.212278356727 0.496652688379 0.398724924049} H1 16 1
1 {} {0.231740592841 0.576104276216 0.364419282705} H2 17 1
1 {} {0.264882858261 0.541477165249 0.169879836385} H3 18 1
1 {} {0.270697540894 0.372085503223 0.357288521453} H4 19 1
1 {} {0.307574070583 0.37603563974 0.264705130619} H5 20 1
1 {} {0.24908555449 0.378010104616 0.246767384434} H6 21 1
1 {} {0.119124011011 0.460238876387 0.191463654268} H7 22 1
1 {} {0.130114848374 0.436316450678 0.303714426653} H8 23 1
1 {} {0.168045038254 0.414210934687 0.217921862763} H9 24 1
1 {} {0.183164398975 0.582716750338 0.121788297878} H10 25 1
1 {} {0.113447353983 0.582440331517 0.31235750793} H11 26 1
1 {} {0.385319474871 0.557271689377 0.284412347035} H12 27 1
1 {} {0.368232202108 0.596225850616 0.435618238794} H13 28 1
1 {} {0.482159904199 0.4227255755 0.426013591358} H14 29 1
1 {} {0.460181118215 0.45201006048 0.273912112904} H15 30 1
1 {} {0.352052205567 0.370876611514 0.458969331244} H16 31 1
1 {} {0.423137077034 0.386085635374 0.538130390047} H17 32 1
1 {} {0.322852595696 0.474590113308 0.573430168612} H18 33 1
1 {} {0.370491993953 0.48856670961 0.628470104034} H19 34 1
1 {} {0.498889027943 0.565932686246 0.333166987074} H20 35 1
1 {} {0.472374527117 0.576637971499 0.426828965255} H21 36 1
6 {} {0.638773263544 0.642018582181 0.472464362679} C4 37 1
14 {} {0.600571706499 0.578319875209 0.426374655208} Si6 38 1
14 {} {0.634164676064 0.727675716888 0.427190454493} Si7 39 1
8 {} {0.593762457134 0.585549948427 0.317455348493} O5 40 1
8 {} {0.617115328347 0.501358493549 0.448422227295} O6 41 1
6 {} {0.545333503127 0.58543813378 0.485032609706} C5 42 1
6 {} {0.586412739573 0.777529605879 0.472229653302} C6 43 1
8 {} {0.629738980898 0.716318490618 0.316989272025} O7 44 1
8 {} {0.681643427631 0.768914367882 0.443083290005} O8 45 1
14 {} {0.627260403598 0.423684778262 0.420821251552} Si8 46 1
7 {} {0.581788436963 0.371886438331 0.43898719646} N4 47 1
14 {} {0.562285836564 0.322695361919 0.350499355745} Si9 48 1
14 {} {0.557334390089 0.368395522925 0.54592727236} Si10 49 1
7 {} {0.592702064051 0.387288987463 0.632325888747} N5 50 1
7 {} {0.597266517965 0.259917968504 0.313065848442} N6 51 1
1 {} {0.632275796198 0.641866405398 0.544742430744} H22 52 1
1 {} {0.672282964222 0.622655427517 0.46016317947} H23 53 1
1 {} {0.606287334428 0.626777422311 0.293433242256} H24 54 1
1 {} {0.543343849981 0.575547996758 0.556553962026} H25 55 1
1 {} {0.531556718309 0.541817409747 0.453555786585} H26 56 1
1 {} {0.527803776135 0.630858032067 0.465677121686} H27 57 1
1 {} {0.585651541252 0.828004760952 0.442837790281} H28 58 1
1 {} {0.588426196229 0.78318351858 0.545173565056} H29 59 1
1 {} {0.554294325958 0.753554361225 0.457095175893} H30 60 1
1 {} {0.637637178266 0.753751105655 0.279100783842} H31 61 1
1 {} {0.681913030422 0.803761640471 0.487858140207} H32 62 1
1 {} {0.638657125668 0.419057297009 0.324100712253} H33 63 1
1 {} {0.666373514778 0.403767201061 0.475737585139} H34 64 1
1 {} {0.520532355412 0.290661471313 0.383358917978} H35 65 1
1 {} {0.554086878439 0.365528519955 0.271165362554} H36 66 1
1 {} {0.520279699287 0.418015339604 0.553192107071} H37 67 1
1 {} {0.539902965371 0.299095933494 0.557256057325} H38 68 1
1 {} {0.598885693934 0.43578295988 0.647479779657} H39 69 1
1 {} {0.619463055686 0.358296478446 0.645809270182} H40 70 1
1 {} {0.621905503238 0.271074773376 0.268810585364} H41 71 1
1 {} {0.606797525437 0.222094362794 0.354340552894} 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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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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